In recent years, the rapid advancement and democratization of generative AI models have sparked significant debate over safety, ethical risks, and dual-use concerns, particularly in the context of cybersecurity. While anecdotally known, this paper provides empirical evidence regarding generative AI's association with malicious internet-related activities and cybercrime by examining the phenomenon through psychological frameworks of technological amplification and affordance theory. Using a quasi-experimental design with interrupted time series analysis, we analyze two datasets, one general and one cryptocurrency-focused, to empirically assess generative AI's role in cybercrime. The findings contribute to ongoing discussions about AI governance by balancing control and fostering innovation, underscoring the need for strategies to guide policymakers, inform AI developers and cybersecurity professionals, and educate the public to maximize AI's benefits while mitigating its risks.

In-context learning, the ability of large language models to perform tasks using only examples provided in the prompt, has recently been adapted for time series forecasting. This paradigm enables zero-shot prediction, where past values serve as context for forecasting future values, making powerful forecasting tools accessible to non-experts and increasing the performance when training data are scarce. Most existing zero-shot forecasting approaches rely on transformer architectures, which, despite their success in language, often fall short of expectations in time series forecasting, where recurrent models like LSTMs frequently have the edge. Conversely, while LSTMs are well-suited for time series modeling due to their state-tracking capabilities, they lack strong in-context learning abilities. We introduce TiRex that closes this gap by leveraging xLSTM, an enhanced LSTM with competitive in-context learning skills. Unlike transformers, state-space models, or parallelizable RNNs such as RWKV, TiRex retains state-tracking, a critical property for long-horizon forecasting. To further facilitate its state-tracking ability, we propose a training-time masking strategy called CPM. TiRex sets a new state of the art in zero-shot time series forecasting on the HuggingFace benchmarks GiftEval and Chronos-ZS, outperforming significantly larger models including TabPFN-TS (Prior Labs), Chronos Bolt (Amazon), TimesFM (Google), and Moirai (Salesforce) across both short- and long-term forecasts.

This paper offers a hybrid explainable temporal data processing pipeline, DataFul Explainable MultivariatE coRrelatIonal Temporal Artificial inTElligence (EMeriTAte+DF), bridging numerical-driven temporal data classification with an event-based one through verified artificial intelligence principles, enabling human-explainable results. This was possible through a preliminary a posteriori explainable phase describing the numerical input data in terms of concurrent constituents with numerical payloads. This further required extending the event-based literature to design specification mining algorithms supporting concurrent constituents. Our previous and current solutions outperform state-of-the-art solutions for multivariate time series classifications, thus showcasing the effectiveness of the proposed methodology.

Time series forecasting plays a vital role in various real-world applications and has attracted significant attention in recent decades. While recent methods have achieved remarkable accuracy by incorporating advanced inductive biases and training strategies, we observe that instance-level variations remain a significant challenge. These variations--stemming from distribution shifts, missing data, and long-tail patterns--often lead to suboptimal forecasts for specific instances, even when overall performance appears strong. To address this issue, we propose a model-agnostic framework, PIR, designed to enhance forecasting performance through Post-forecasting Identification and Revision. Specifically, PIR first identifies biased forecasting instances by estimating their accuracy. Based on this, the framework revises the forecasts using contextual information, including covariates and historical time series, from both local and global perspectives in a post-processing fashion. Extensive experiments on real-world datasets with mainstream forecasting models demonstrate that PIR effectively mitigates instance-level errors and significantly improves forecasting reliability.

We introduce a novel unsupervised learning method for time series data with latent dynamical structure: the recognition-parametrized Gaussian state space model (RP-GSSM). The RP-GSSM is a probabilistic model that learns Markovian Gaussian latents explaining statistical dependence between observations at different time steps, combining the intuition of contrastive methods with the flexible tools of probabilistic generative models. Unlike contrastive approaches, the RP-GSSM is a valid probabilistic model learned via maximum likelihood. Unlike generative approaches, the RP-GSSM has no need for an explicit network mapping from latents to observations, allowing it to focus model capacity on inference of latents. The model is both tractable and expressive: it admits exact inference thanks to its jointly Gaussian latent prior, while maintaining expressivity with an arbitrarily nonlinear neural network link between observations and latents. These qualities allow the RP-GSSM to learn task-relevant latents without ad-hoc regularization, auxiliary losses, or optimizer scheduling. We show how this approach outperforms alternatives on problems that include learning nonlinear stochastic dynamics from video, with or without background distractors. Our results position the RP-GSSM as a useful foundation model for a variety of downstream applications.

This paper investigates the estimation of the double autoregressive (DAR) model in the presence of skewed and heavy-tailed innovations. We propose a novel Normal Mixture Quasi-Maximum Likelihood Estimation (NM-QMLE) method to address the limitations of conventional quasi-maximum likelihood estimation (QMLE) under non-Gaussian conditions. By incorporating a normal mixture distribution into the quasi-likelihood framework, NM-QMLE effectively captures both heavy-tailed behavior and skewness. A critical contribution of this paper is addressing the often-overlooked challenge of selecting the appropriate number of mixture components, $K$, a key parameter that significantly impacts model performance. We systematically evaluate the effectiveness of different model selection criteria. Under regularity conditions, we establish the consistency and asymptotic normality of the NM-QMLE estimator for DAR($p$) models. Numerical simulations demonstrate that NM-QMLE outperforms commonly adopted QMLE methods in terms of estimation accuracy, particularly when the innovation distribution deviates from normality. Our results also show that while criteria like BIC and ICL improve parameter estimation of $K$, fixing a small order of components provides comparable accuracy. To further validate its practical applicability, we apply NM-QMLE to empirical data from the S&P 500 index and assess its performance through Value at Risk (VaR) estimation. The empirical findings highlight the effectiveness of NM-QMLE in modeling real-world financial data and improving risk assessment. By providing a robust and flexible estimation approach, NM-QMLE enhances the analysis of time series models with complex innovation structures, making it a valuable tool in econometrics and financial modeling.

This paper focuses on predicting continuous signals in a sensor lab network, particularly studying microclimate changes. We propose two novel concepts: Network Functional Data (NFD), which represents time series signals as functions on network nodes, and the Network Weighted Functional Regression (NWFR) model, which analyzes relationships between functional responses and predictors in a weighted network. Additionally, we introduce a functional conformal method to provide prediction bands with guaranteed coverage probabilities, independent of data distribution. Our statistical analysis on simulated and real-world data demonstrates that incorporating network structure enhances regression accuracy and improves the reliability of conformal prediction regions. These findings advance the analysis of complex network-structured data, offering a more precise and efficient approach.

Fast and scalable alignment of time series is a fundamental challenge in many domains. The standard solution, Dynamic Time Warping (DTW), struggles with poor scalability and sensitivity to noise. We introduce TimePoint, a self-supervised method that dramatically accelerates DTW-based alignment while typically improving alignment accuracy by learning keypoints and descriptors from synthetic data. Inspired by 2D keypoint detection but carefully adapted to the unique challenges of 1D signals, TimePoint leverages efficient 1D diffeomorphisms, which effectively model nonlinear time warping, to generate realistic training data. This approach, along with fully convolutional and wavelet convolutional architectures, enables the extraction of informative keypoints and descriptors. Applying DTW to these sparse representations yield major speedups and typically higher alignment accuracy than standard DTW applied to the full signals. TimePoint demonstrates strong generalization to real-world time series when trained solely on synthetic data, and further improves with fine-tuning on real data. Extensive experiments demonstrate that TimePoint consistently achieves faster and more accurate alignments than standard DTW, making it a scalable solution for time-series analysis. Our code is available at https://github.com/BGU-CS-VIL/TimePoint

Many forms of sensitive data, such as web traffic, mobility data, or hospital occupancy, are inherently sequential. The standard method for training machine learning models while ensuring privacy for units of sensitive information, such as individual hospital visits, is differentially private stochastic gradient descent (DP-SGD). However, we observe in this work that the formal guarantees of DP-SGD are incompatible with time-series-specific tasks like forecasting, since they rely on the privacy amplification attained by training on small, unstructured batches sampled from an unstructured dataset. In contrast, batches for forecasting are generated by (1) sampling sequentially structured time series from a dataset, (2) sampling contiguous subsequences from these series, and (3) partitioning them into context and ground-truth forecast windows. We theoretically analyze the privacy amplification attained by this structured subsampling to enable the training of forecasting models with sound and tight event- and user-level privacy guarantees. Towards more private models, we additionally prove how data augmentation amplifies privacy in self-supervised training of sequence models. Our empirical evaluation demonstrates that amplification by structured subsampling enables the training of forecasting models with strong formal privacy guarantees.

Accepted as ICML 2025 Spotlight

Battery Life Prediction (BLP), which relies on time series data produced by battery degradation tests, is crucial for battery utilization, optimization, and production. Despite impressive advancements, this research area faces three key challenges. Firstly, the limited size of existing datasets impedes insights into modern battery life data. Secondly, most datasets are restricted to small-capacity lithium-ion batteries tested under a narrow range of diversity in labs, raising concerns about the generalizability of findings. Thirdly, inconsistent and limited benchmarks across studies obscure the effectiveness of baselines and leave it unclear if models popular in other time series fields are effective for BLP. To address these challenges, we propose BatteryLife, a comprehensive dataset and benchmark for BLP. BatteryLife integrates 16 datasets, offering a 2.5 times sample size compared to the previous largest dataset, and provides the most diverse battery life resource with batteries from 8 formats, 59 chemical systems, 9 operating temperatures, and 421 charge/discharge protocols, including both laboratory and industrial tests. Notably, BatteryLife is the first to release battery life datasets of zinc-ion batteries, sodium-ion batteries, and industry-tested large-capacity lithium-ion batteries. With the comprehensive dataset, we revisit the effectiveness of baselines popular in this and other time series fields. Furthermore, we propose CyclePatch, a plug-in technique that can be employed in various neural networks. Extensive benchmarking of 18 methods reveals that models popular in other time series fields can be unsuitable for BLP, and CyclePatch consistently improves model performance establishing state-of-the-art benchmarks. Moreover, BatteryLife evaluates model performance across aging conditions and domains. BatteryLife is available at https://github.com/Ruifeng-Tan/BatteryLife.

State space models (SSMs) are a powerful and widely-used class of probabilistic models for analysing time-series data across various fields, from econometrics to robotics. Despite their prevalence, existing software frameworks for SSMs often lack compositionality and scalability, hindering experimentation and making it difficult to leverage advanced inference techniques. This paper introduces SSMProblems.jl and GeneralisedFilters.jl, two Julia packages within the Turing.jl ecosystem, that address this challenge by providing a consistent, composable, and general framework for defining SSMs and performing inference on them. This unified interface allows researchers to easily define a wide range of SSMs and apply various inference algorithms, including Kalman filtering, particle filtering, and combinations thereof. By promoting code reuse and modularity, our packages reduce development time and improve the reliability of SSM implementations. We prioritise scalability through efficient memory management and GPU-acceleration, ensuring that our framework can handle large-scale inference tasks.

16 pages, 6 figures, Presented at LAFI (Languages for Inference) Workshop, POPL 2025

Medical time series (MedTS) classification is crucial for improved diagnosis in healthcare, and yet it is challenging due to the varying granularity of patterns, intricate inter-channel correlation, information redundancy, and label scarcity. While existing transformer-based models have shown promise in time series analysis, they mainly focus on forecasting and fail to fully exploit the distinctive characteristics of MedTS data. In this paper, we introduce Sparseformer, a transformer specifically designed for MedTS classification. We propose a sparse token-based dual-attention mechanism that enables global modeling and token compression, allowing dynamic focus on the most informative tokens while distilling redundant features. This mechanism is then applied to the multi-granularity, cross-channel encoding of medical signals, capturing intra- and inter-granularity correlations and inter-channel connections. The sparsification design allows our model to handle heterogeneous inputs of varying lengths and channels directly. Further, we introduce an adaptive label encoder to address label space misalignment across datasets, equipping our model with cross-dataset transferability to alleviate the medical label scarcity issue. Our model outperforms 12 baselines across seven medical datasets under supervised learning. In the few-shot learning experiments, our model also achieves superior average results. In addition, the in-domain and cross-domain experiments among three diagnostic scenarios demonstrate our model's zero-shot learning capability. Collectively, these findings underscore the robustness and transferability of our model in various medical applications.

3 figures, 16 pages, 5 tables

Conformal prediction provides machine learning models with prediction sets that offer theoretical guarantees, but the underlying assumption of exchangeability limits its applicability to time series data. Furthermore, existing approaches struggle to handle multi-step ahead prediction tasks, where uncertainty estimates across multiple future time points are crucial. We propose JANET (Joint Adaptive predictioN-region Estimation for Time-series), a novel framework for constructing conformal prediction regions that are valid for both univariate and multivariate time series. JANET generalises the inductive conformal framework and efficiently produces joint prediction regions with controlled K-familywise error rates, enabling flexible adaptation to specific application needs. Our empirical evaluation demonstrates JANET's superior performance in multi-step prediction tasks across diverse time series datasets, highlighting its potential for reliable and interpretable uncertainty quantification in sequential data.

Accepted to ECML Journal for Machine Learning Alternate Title: Conformalised Joint Prediction Region for Time Series

Accurately modeling time-continuous stochastic processes from irregular observations remains a significant challenge. In this paper, we leverage ideas from generative modeling of image data to push the boundary of time series generation. For this, we find new generators of SDEs and jump processes, inspired by trajectory flow matching, that have the marginal distributions of the time series of interest. Specifically, we can handle discontinuities of the underlying processes by parameterizing the jump kernel densities by scaled Gaussians that allow for closed form formulas of the corresponding Kullback-Leibler divergence in the loss. Unlike most other approaches, we are able to handle irregularly sampled time series.

Scaling laws motivate the development of Time Series Foundation Models (TSFMs) that pre-train vast parameters and achieve remarkable zero-shot forecasting performance. Surprisingly, even after fine-tuning, TSFMs cannot consistently outperform smaller, specialized models trained on full-shot downstream data. A key question is how to realize effective adaptation of TSFMs for a target forecasting task. Through empirical studies on various TSFMs, the pre-trained models often exhibit inherent sparsity and redundancy in computation, suggesting that TSFMs have learned to activate task-relevant network substructures to accommodate diverse forecasting tasks. To preserve this valuable prior knowledge, we propose a structured pruning method to regularize the subsequent fine-tuning process by focusing it on a more relevant and compact parameter space. Extensive experiments on seven TSFMs and six benchmarks demonstrate that fine-tuning a smaller, pruned TSFM significantly improves forecasting performance compared to fine-tuning original models. This "prune-then-finetune" paradigm often enables TSFMs to achieve state-of-the-art performance and surpass strong specialized baselines.

Manuscript with fixed typos and figures

In this paper, we propose MADCluster, a novel model-agnostic anomaly detection framework utilizing self-supervised clustering. MADCluster is applicable to various deep learning architectures and addresses the 'hypersphere collapse' problem inherent in existing deep learning-based anomaly detection methods. The core idea is to cluster normal pattern data into a 'single cluster' while simultaneously learning the cluster center and mapping data close to this center. Also, to improve expressiveness and enable effective single clustering, we propose a new 'One-directed Adaptive loss'. The optimization of this loss is mathematically proven. MADCluster consists of three main components: Base Embedder capturing high-dimensional temporal dynamics, Cluster Distance Mapping, and Sequence-wise Clustering for continuous center updates. Its model-agnostic characteristics are achieved by applying various architectures to the Base Embedder. Experiments on four time series benchmark datasets demonstrate that applying MADCluster improves the overall performance of comparative models. In conclusion, the compatibility of MADCluster shows potential for enhancing model performance across various architectures.

Contrastive learning has emerged as a competent approach for unsupervised representation learning. However, the design of an optimal augmentation strategy, although crucial for contrastive learning, is less explored for time series classification tasks. Existing predefined time-domain augmentation methods are primarily adopted from vision and are not specific to time series data. Consequently, this cross-modality incompatibility may distort the semantically relevant information of time series by introducing mismatched patterns into the data. To address this limitation, we present a novel perspective from the frequency domain and identify three advantages for downstream classification: global, independent, and compact. To fully utilize the three properties, we propose the lightweight yet effective Frequency Refined Augmentation (FreRA) tailored for time series contrastive learning on classification tasks, which can be seamlessly integrated with contrastive learning frameworks in a plug-and-play manner. Specifically, FreRA automatically separates critical and unimportant frequency components. Accordingly, we propose semantic-aware Identity Modification and semantic-agnostic Self-adaptive Modification to protect semantically relevant information in the critical frequency components and infuse variance into the unimportant ones respectively. Theoretically, we prove that FreRA generates semantic-preserving views. Empirically, we conduct extensive experiments on two benchmark datasets, including UCR and UEA archives, as well as five large-scale datasets on diverse applications. FreRA consistently outperforms ten leading baselines on time series classification, anomaly detection, and transfer learning tasks, demonstrating superior capabilities in contrastive representation learning and generalization in transfer learning scenarios across diverse datasets.

This paper leverages machine learning algorithms to forecast and analyze financial time series. The process begins with a denoising autoencoder to filter out random noise fluctuations from the main contract price data. Then, one-dimensional convolution reduces the dimensionality of the filtered data and extracts key information. The filtered and dimensionality-reduced price data is fed into a GANs network, and its output serve as input of a fully connected network. Through cross-validation, a model is trained to capture features that precede large price fluctuations. The model predicts the likelihood and direction of significant price changes in real-time price sequences, placing trades at moments of high prediction accuracy. Empirical results demonstrate that using autoencoders and convolution to filter and denoise financial data, combined with GANs, achieves a certain level of predictive performance, validating the capabilities of machine learning algorithms to discover underlying patterns in financial sequences. Keywords - CNN;GANs; Cryptocurrency; Prediction.

The paper was accepted by 2024 4th International Conference on Artificial Intelligence, Robotics, and Communication(ICAIRC 2024)

Time series forecasting with exogenous variables is a critical emerging paradigm that presents unique challenges in modeling dependencies between variables. Traditional models often struggle to differentiate between endogenous and exogenous variables, leading to inefficiencies and overfitting. In this paper, we introduce CrossLinear, a novel Linear-based forecasting model that addresses these challenges by incorporating a plug-and-play cross-correlation embedding module. This lightweight module captures the dependencies between variables with minimal computational cost and seamlessly integrates into existing neural networks. Specifically, it captures time-invariant and direct variable dependencies while disregarding time-varying or indirect dependencies, thereby mitigating the risk of overfitting in dependency modeling and contributing to consistent performance improvements. Furthermore, CrossLinear employs patch-wise processing and a global linear head to effectively capture both short-term and long-term temporal dependencies, further improving its forecasting precision. Extensive experiments on 12 real-world datasets demonstrate that CrossLinear achieves superior performance in both short-term and long-term forecasting tasks. The ablation study underscores the effectiveness of the cross-correlation embedding module. Additionally, the generalizability of this module makes it a valuable plug-in for various forecasting tasks across different domains. Codes are available at https://github.com/mumiao2000/CrossLinear.

Recent innovations in diffusion probabilistic models have paved the way for significant progress in image, text and audio generation, leading to their applications in generative time series forecasting. However, leveraging such abilities to model highly stochastic time series data remains a challenge. In this paper, we propose a novel Stochastic Diffusion (StochDiff) model which learns data-driven prior knowledge at each time step by utilizing the representational power of the stochastic latent spaces to model the variability of the multivariate time series data. The learnt prior knowledge helps the model to capture complex temporal dynamics and the inherent uncertainty of the data. This improves its ability to model highly stochastic time series data. Through extensive experiments on real-world datasets, we demonstrate the effectiveness of our proposed model on stochastic time series forecasting. Additionally, we showcase an application of our model for real-world surgical guidance, highlighting its potential to benefit the medical community.

15 pages, 4 figures. SIGKDD 2025

This paper proposes a hybrid framework combining LSTM (Long Short-Term Memory) networks with LightGBM and CatBoost for stock price prediction. The framework processes time-series financial data and evaluates performance using seven models: Artificial Neural Networks (ANNs), Convolutional Neural Networks (CNNs), Bidirectional LSTM (BiLSTM), vanilla LSTM, XGBoost, LightGBM, and standard Neural Networks (NNs). Key metrics, including MAE, R-squared, MSE, and RMSE, are used to establish benchmarks across different time scales. Building on these benchmarks, we develop an ensemble model that combines the strengths of sequential and tree-based approaches. Experimental results show that the proposed framework improves accuracy by 10 to 15 percent compared to individual models and reduces error during market changes. This study highlights the potential of ensemble methods for financial forecasting and provides a flexible design for integrating new machine learning techniques.

This paper have been accepted by IEEE confulence

Probabilistic Time Series Forecasting (PTSF) plays a crucial role in decision-making across various fields, including economics, energy, and transportation. Most existing methods excell at short-term forecasting, while overlooking the hurdles of Long-term Probabilistic Time Series Forecasting (LPTSF). As the forecast horizon extends, the inherent nonlinear dynamics have a significant adverse effect on prediction accuracy, and make generative models inefficient by increasing the cost of each iteration. To overcome these limitations, we introduce $K^2$VAE, an efficient VAE-based generative model that leverages a KoopmanNet to transform nonlinear time series into a linear dynamical system, and devises a KalmanNet to refine predictions and model uncertainty in such linear system, which reduces error accumulation in long-term forecasting. Extensive experiments demonstrate that $K^2$VAE outperforms state-of-the-art methods in both short- and long-term PTSF, providing a more efficient and accurate solution.

This paper aims to develop an energy-efficient classifier for time-series data by introducing PatchEchoClassifier, a novel model that leverages a reservoir-based mechanism known as the Echo State Network (ESN). The model is designed for human activity recognition (HAR) using one-dimensional sensor signals and incorporates a tokenizer to extract patch-level representations. To train the model efficiently, we propose a knowledge distillation framework that transfers knowledge from a high-capacity MLP-Mixer teacher to the lightweight reservoir-based student model. Experimental evaluations on multiple HAR datasets demonstrate that our model achieves over 80 percent accuracy while significantly reducing computational cost. Notably, PatchEchoClassifier requires only about one-sixth of the floating point operations (FLOPS) compared to DeepConvLSTM, a widely used convolutional baseline. These results suggest that PatchEchoClassifier is a promising solution for real-time and energy-efficient human activity recognition in edge computing environments.

Machine Learning (ML) techniques for Optimal Power Flow (OPF) problems have recently garnered significant attention, reflecting a broader trend of leveraging ML to approximate and/or accelerate the resolution of complex optimization problems. These developments are necessitated by the increased volatility and scale in energy production for modern and future grids. However, progress in ML for OPF is hindered by the lack of standardized datasets and evaluation metrics, from generating and solving OPF instances, to training and benchmarking machine learning models. To address this challenge, this paper introduces PGLearn, a comprehensive suite of standardized datasets and evaluation tools for ML and OPF. PGLearn provides datasets that are representative of real-life operating conditions, by explicitly capturing both global and local variability in the data generation, and by, for the first time, including time series data for several large-scale systems. In addition, it supports multiple OPF formulations, including AC, DC, and second-order cone formulations. Standardized datasets are made publicly available to democratize access to this field, reduce the burden of data generation, and enable the fair comparison of various methodologies. PGLearn also includes a robust toolkit for training, evaluating, and benchmarking machine learning models for OPF, with the goal of standardizing performance evaluation across the field. By promoting open, standardized datasets and evaluation metrics, PGLearn aims at democratizing and accelerating research and innovation in machine learning applications for optimal power flow problems. Datasets are available for download at https://www.huggingface.co/PGLearn.

Irregular Multivariate Time Series (IMTS) forecasting is challenging due to the unaligned nature of multi-channel signals and the prevalence of extensive missing data. Existing methods struggle to capture reliable temporal patterns from such data due to significant missing values. While pre-trained foundation models show potential for addressing these challenges, they are typically designed for Regularly Sampled Time Series (RTS). Motivated by the visual Mask AutoEncoder's (MAE) powerful capability for modeling sparse multi-channel information and its success in RTS forecasting, we propose VIMTS, a framework adapting Visual MAE for IMTS forecasting. To mitigate the effect of missing values, VIMTS first processes IMTS along the timeline into feature patches at equal intervals. These patches are then complemented using learned cross-channel dependencies. Then it leverages visual MAE's capability in handling sparse multichannel data for patch reconstruction, followed by a coarse-to-fine technique to generate precise predictions from focused contexts. In addition, we integrate self-supervised learning for improved IMTS modeling by adapting the visual MAE to IMTS data. Extensive experiments demonstrate VIMTS's superior performance and few-shot capability, advancing the application of visual foundation models in more general time series tasks. Our code is available at https://github.com/WHU-HZY/VIMTS.

Time series forecasting remains a challenging task for foundation models due to temporal heterogeneity, high dimensionality, and the lack of inherent symbolic structure. In this work, we propose DRAGON (Discrete Representation and Augmented Graph encoding Over deBruijN Graphs), a novel encoder that introduces Multivariate de Bruijn Graphs (MdBGs) to bridge the gap between symbolic representations and neural modeling. DRAGON discretizes continuous input sequences and maps them onto a fixed graph structure, enabling dynamic context recovery via graph-based attention. Integrated as an auxiliary module within a dual-branch architecture, DRAGON augments conventional CNN-based encoders with symbolic, structure-aware representations. All code developed for this study is available at: https://github.com/KurbanIntelligenceLab/MultdBG-Time-Series-Library

In human-centric settings like education or healthcare, model accuracy and model explainability are key factors for user adoption. Towards these two goals, intrinsically interpretable deep learning models have gained popularity, focusing on accurate predictions alongside faithful explanations. However, there exists a gap in the human-centeredness of these approaches, which often produce nuanced and complex explanations that are not easily actionable for downstream users. We present InterpretCC (interpretable conditional computation), a family of intrinsically interpretable neural networks at a unique point in the design space that optimizes for ease of human understanding and explanation faithfulness, while maintaining comparable performance to state-of-the-art models. InterpretCC achieves this through adaptive sparse activation of features before prediction, allowing the model to use a different, minimal set of features for each instance. We extend this idea into an interpretable, global mixture-of-experts (MoE) model that allows users to specify topics of interest, discretely separates the feature space for each data point into topical subnetworks, and adaptively and sparsely activates these topical subnetworks for prediction. We apply InterpretCC for text, time series and tabular data across several real-world datasets, demonstrating comparable performance with non-interpretable baselines and outperforming intrinsically interpretable baselines. Through a user study involving 56 teachers, InterpretCC explanations are found to have higher actionability and usefulness over other intrinsically interpretable approaches.

Accepted as a full paper at ICLR 2025 (top 5% of scores) in Singapore

The forecasting of multivariate urban data presents a complex challenge due to the intricate dependencies between various urban metrics such as weather, air pollution, carbon intensity, and energy demand. This paper introduces a novel multivariate time-series forecasting model that utilizes advanced Graph Neural Networks (GNNs) to capture spatial dependencies among different time-series variables. The proposed model incorporates a decomposition-based preprocessing step, isolating trend, seasonal, and residual components to enhance the accuracy and interpretability of forecasts. By leveraging the dynamic capabilities of GNNs, the model effectively captures interdependencies and improves the forecasting performance. Extensive experiments on real-world datasets, including electricity usage, weather metrics, carbon intensity, and air pollution data, demonstrate the effectiveness of the proposed approach across various forecasting scenarios. The results highlight the potential of the model to optimize smart infrastructure systems, contributing to energy-efficient urban development and enhanced public well-being.

The development of robust odor navigation strategies for automated environmental monitoring applications requires realistic simulations of odor time series for agents moving across large spatial scales. Traditional approaches that rely on computational fluid dynamics (CFD) methods can capture the spatiotemporal dynamics of odor plumes, but are impractical for large-scale simulations due to their computational expense. On the other hand, puff-based simulations, although computationally tractable for large scales and capable of capturing the stochastic nature of plumes, fail to reproduce naturalistic odor statistics. Here, we present COSMOS (Configurable Odor Simulation Model over Scalable Spaces), a data-driven probabilistic framework that synthesizes realistic odor time series from spatial and temporal features of real datasets. COSMOS generates similar distributions of key statistical features such as whiff frequency, duration, and concentration as observed in real data, while dramatically reducing computational overhead. By reproducing critical statistical properties across a variety of flow regimes and scales, COSMOS enables the development and evaluation of agent-based navigation strategies with naturalistic odor experiences. To demonstrate its utility, we compare odor-tracking agents exposed to CFD-generated plumes versus COSMOS simulations, showing that both their odor experiences and resulting behaviors are quite similar.

16 pages, 4 primary figures

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The Mahalanobis distance is a classical tool used to measure the covariance-adjusted distance between points in $\bbR^d$. In this work, we extend the concept of Mahalanobis distance to separable Banach spaces by reinterpreting it as a Cameron-Martin norm associated with a probability measure. This approach leads to a basis-free, data-driven notion of anomaly distance through the so-called variance norm, which can naturally be estimated using empirical measures of a sample. Our framework generalizes the classical $\bbR^d$, functional $(L^2[0,1])^d$, and kernelized settings; importantly, it incorporates non-injective covariance operators. We prove that the variance norm is invariant under invertible bounded linear transformations of the data, extending previous results which are limited to unitary operators. In the Hilbert space setting, we connect the variance norm to the RKHS of the covariance operator and establish consistency and convergence results for estimation using empirical measures. Using the variance norm, we introduce the notion of a kernelized nearest-neighbour Mahalanobis distance. In an empirical study on 12 real-world data sets, we demonstrate that the kernelized nearest-neighbour Mahalanobis distance outperforms the traditional kernelized Mahalanobis distance for multivariate time series novelty detection, using state-of-the-art time series kernels such as the signature, global alignment, and Volterra reservoir kernels.

Online resource allocation under budget constraints critically depends on proper modeling of user arrival dynamics. Classical approaches employ stochastic user arrival models to derive near-optimal solutions through fractional matching formulations of exposed users for downstream allocation tasks. However, this is no longer a reasonable assumption when the environment changes dynamically. In this work, We propose the Universal Dual optimization framework UDuo, a novel paradigm that fundamentally rethinks online allocation through three key innovations: (i) a temporal user arrival representation vector that explicitly captures distribution shifts in user arrival patterns and resource consumption dynamics, (ii) a resource pacing learner with adaptive allocation policies that generalize to heterogeneous constraint scenarios, and (iii) an online time-series forecasting approach for future user arrival distributions that achieves asymptotically optimal solutions with constraint feasibility guarantees in dynamic environments. Experimental results show that UDuo achieves higher efficiency and faster convergence than the traditional stochastic arrival model in real-world pricing while maintaining rigorous theoretical validity for general online allocation problems.

We introduce a highly multimodal transformer to represent many remote sensing modalities - multispectral optical, synthetic aperture radar, elevation, weather, pseudo-labels, and more - across space and time. These inputs are useful for diverse remote sensing tasks, such as crop mapping and flood detection. However, learning shared representations of remote sensing data is challenging, given the diversity of relevant data modalities, and because objects of interest vary massively in scale, from small boats (1-2 pixels and transient) to glaciers (thousands of pixels and persistent). We present a novel self-supervised learning algorithm that extracts multi-scale features across a flexible set of input modalities through masked modeling. Our dual global and local contrastive losses differ in their targets (deep representations vs. shallow input projections) and masking strategies (structured vs. not). Our Galileo is a single generalist model that outperforms SoTA specialist models for satellite images and pixel time series across eleven benchmarks and multiple tasks.

Accurate crop mapping fundamentally relies on modeling multi-scale spatiotemporal patterns, where spatial scales range from individual field textures to landscape-level context, and temporal scales capture both short-term phenological transitions and full growing-season dynamics. Transformer-based remote sensing foundation models (RSFMs) offer promising potential for crop mapping due to their innate ability for unified spatiotemporal processing. However, current RSFMs remain suboptimal for crop mapping: they either employ fixed spatiotemporal windows that ignore the multi-scale nature of crop systems or completely disregard temporal information by focusing solely on spatial patterns. To bridge these gaps, we present AgriFM, a multi-source remote sensing foundation model specifically designed for agricultural crop mapping. Our approach begins by establishing the necessity of simultaneous hierarchical spatiotemporal feature extraction, leading to the development of a modified Video Swin Transformer architecture where temporal down-sampling is synchronized with spatial scaling operations. This modified backbone enables efficient unified processing of long time-series satellite inputs. AgriFM leverages temporally rich data streams from three satellite sources including MODIS, Landsat-8/9 and Sentinel-2, and is pre-trained on a global representative dataset comprising over 25 million image samples supervised by land cover products. The resulting framework incorporates a versatile decoder architecture that dynamically fuses these learned spatiotemporal representations, supporting diverse downstream tasks. Comprehensive evaluations demonstrate AgriFM's superior performance over conventional deep learning approaches and state-of-the-art general-purpose RSFMs across all downstream tasks. Codes will be available at https://github.com/flyakon/AgriFM.

Intraoperative hypotension (IOH) frequently occurs under general anesthesia and is strongly linked to adverse outcomes such as myocardial injury and increased mortality. Despite its significance, IOH prediction is hindered by event sparsity and the challenge of integrating static and dynamic data across diverse patients. In this paper, we propose \textbf{IOHFuseLM}, a multimodal language model framework. To accurately identify and differentiate sparse hypotensive events, we leverage a two-stage training strategy. The first stage involves domain adaptive pretraining on IOH physiological time series augmented through diffusion methods, thereby enhancing the model sensitivity to patterns associated with hypotension. Subsequently, task fine-tuning is performed on the original clinical dataset to further enhance the ability to distinguish normotensive from hypotensive states. To enable multimodal fusion for each patient, we align structured clinical descriptions with the corresponding physiological time series at the token level. Such alignment enables the model to capture individualized temporal patterns alongside their corresponding clinical semantics. In addition, we convert static patient attributes into structured text to enrich personalized information. Experimental evaluations on two intraoperative datasets demonstrate that IOHFuseLM outperforms established baselines in accurately identifying IOH events, highlighting its applicability in clinical decision support scenarios. Our code is publicly available to promote reproducibility at https://github.com/zjt-gpu/IOHFuseLM.

Time series forecasting models are becoming increasingly prevalent due to their critical role in decision-making across various domains. However, most existing approaches represent the coupled temporal patterns, often neglecting the distinction between their specific components. In particular, fluctuating patterns and smooth trends within time series exhibit distinct characteristics. In this work, to model complicated temporal patterns, we propose a Conditional Denoising Polynomial Modeling (CDPM) framework, where probabilistic diffusion models and deterministic linear models are trained end-to-end. Instead of modeling the coupled time series, CDPM decomposes it into trend and seasonal components for modeling them separately. To capture the fluctuating seasonal component, we employ a probabilistic diffusion model based on statistical properties from the historical window. For the smooth trend component, a module is proposed to enhance linear models by incorporating historical dependencies, thereby preserving underlying trends and mitigating noise distortion. Extensive experiments conducted on six benchmarks demonstrate the effectiveness of our framework, highlighting the potential of combining probabilistic and deterministic models.Our code is available at https://github.com/zjt-gpu/CDPM.

Intraoperative hypotension (IOH) prediction using past physiological signals is crucial, as IOH may lead to inadequate organ perfusion and significantly elevate the risk of severe complications and mortality. However, current methods often rely on static modeling, overlooking the complex temporal dependencies and the inherently non-stationary nature of physiological signals. We propose a Hybrid Multi-Factor (HMF) network that formulates IOH prediction as a dynamic sequence forecasting task, explicitly capturing both temporal dependencies and physiological non-stationarity. We represent signal dynamics as multivariate time series and decompose them into trend and seasonal components, enabling separate modeling of long-term and periodic variations. Each component is encoded with a patch-based Transformer to balance computational efficiency and feature representation. To address distributional drift from evolving signals, we introduce a symmetric normalization mechanism. Experiments on both public and real-world clinical datasets show that HMF significantly outperforms competitive baselines. We hope HMF offers new insights into IOH prediction and ultimately promotes safer surgical care. Our code is available at https://github.com/Mingyue-Cheng/HMF.

We present a non-parametric change-point detection approach to detect potentially sparse changes in a time series of high-dimensional observations or non-Euclidean data objects. We target a change in distribution that occurs in a small, unknown subset of dimensions, where these dimensions may be correlated. Our work is motivated by a remote sensing application, where changes occur in small, spatially clustered regions over time. An adaptive block-based change-point detection framework is proposed that accounts for spatial dependencies across dimensions and leverages these dependencies to boost detection power and improve estimation accuracy. Through simulation studies, we demonstrate that our approach has superior performance in detecting sparse changes in datasets with spatial or local group structures. An application of the proposed method to detect activity, such as new construction, in remote sensing imagery of the Natanz Nuclear facility in Iran is presented to demonstrate the method's efficacy.

The O-RAN architecture is transforming cellular networks by adopting RAN softwarization and disaggregation concepts to enable data-driven monitoring and control of the network. Such management is enabled by RICs, which facilitate near-real-time and non-real-time network control through xApps and rApps. However, they face limitations, including latency overhead in data exchange between the RAN and RIC, restricting real-time monitoring, and the inability to access user plain data due to privacy and security constraints, hindering use cases like beamforming and spectrum classification. In this paper, we leverage the dApps concept to enable real-time RF spectrum classification with LibIQ, a novel library for RF signals that facilitates efficient spectrum monitoring and signal classification by providing functionalities to read I/Q samples as time-series, create datasets and visualize time-series data through plots and spectrograms. Thanks to LibIQ, I/Q samples can be efficiently processed to detect external RF signals, which are subsequently classified using a CNN inside the library. To achieve accurate spectrum analysis, we created an extensive dataset of time-series-based I/Q samples, representing distinct signal types captured using a custom dApp running on a 5G deployment over the Colosseum network emulator and an OTA testbed. We evaluate our model by deploying LibIQ in heterogeneous scenarios with varying center frequencies, time windows, and external RF signals. In real-time analysis, the model classifies the processed I/Q samples, achieving an average accuracy of approximately 97.8% in identifying signal types across all scenarios. We pledge to release both LibIQ and the dataset created as a publicly available framework upon acceptance.

6 pages, 5 figures, 2 tables

Time series analysis provides essential insights for real-world system dynamics and informs downstream decision-making, yet most existing methods often overlook the rich contextual signals present in auxiliary modalities. To bridge this gap, we introduce TimeXL, a multi-modal prediction framework that integrates a prototype-based time series encoder with three collaborating Large Language Models (LLMs) to deliver more accurate predictions and interpretable explanations. First, a multi-modal prototype-based encoder processes both time series and textual inputs to generate preliminary forecasts alongside case-based rationales. These outputs then feed into a prediction LLM, which refines the forecasts by reasoning over the encoder's predictions and explanations. Next, a reflection LLM compares the predicted values against the ground truth, identifying textual inconsistencies or noise. Guided by this feedback, a refinement LLM iteratively enhances text quality and triggers encoder retraining. This closed-loop workflow -- prediction, critique (reflect), and refinement -- continuously boosts the framework's performance and interpretability. Empirical evaluations on four real-world datasets demonstrate that TimeXL achieves up to 8.9% improvement in AUC and produces human-centric, multi-modal explanations, highlighting the power of LLM-driven reasoning for time series prediction.

Large Language Models (LLMs) and Foundation Models (FMs) have recently become prevalent for time series forecasting tasks. While fine-tuning LLMs enables domain adaptation, they often struggle to generalize across diverse and unseen datasets. Moreover, existing Time Series Foundation Models (TSFMs) still face challenges in handling non-stationary dynamics and distribution shifts, largely due to the lack of effective mechanisms for adaptation. To this end, we present TS-RAG, a retrieval-augmented generation framework for time series forecasting that enhances the generalization and interpretability of TSFMs. Specifically, TS-RAG leverages pre-trained time series encoders to retrieve semantically relevant segments from a dedicated knowledge base, enriching the contextual representation of the input query. Furthermore, we propose an Adaptive Retrieval Mixer (ARM) module that dynamically fuses the retrieved patterns with the TSFM's internal representation, improving forecasting accuracy without requiring task-specific fine-tuning. Thorough empirical studies on seven public benchmark datasets demonstrate that TS-RAG achieves state-of-the-art zero-shot forecasting performance, outperforming the existing TSFMs by up to 6.84% across diverse domains while also providing desirable interpretability.

Real-world processes often generate data that are a mix of categorical and numeric values that are recorded at irregular and informative intervals. Discrete token-based approaches are limited in numeric representation capacity while methods like neural ordinary differential equations are not well suited for categorical data or informative sampling and require augmentation to handle certain classes of trajectories. Here, we present multivariateGPT, a single architecture for modeling sequences of mixed categorical (including tokenized text) and numeric data. This is accomplished with an autoregressive sequence decomposition, embedding scheme, and loss function that extend the next token prediction task to likelihood estimation of the joint distribution of next token class and value. We demonstrate how this approach can efficiently learn to generalize patterns in simple physical systems and model complex time series including electrocardiograms and multivariate electronic health record data. This work extends the utility of transformer based models to additional classes of data.

Traditional methods of surgical decision making heavily rely on human experience and prompt actions, which are variable. A data-driven system generating treatment recommendations based on patient states can be a substantial asset in perioperative decision-making, as in cases of intraoperative hypotension, for which suboptimal management is associated with acute kidney injury (AKI), a common and morbid postoperative complication. We developed a Reinforcement Learning (RL) model to recommend optimum dose of intravenous (IV) fluid and vasopressors during surgery to avoid intraoperative hypotension and postoperative AKI. We retrospectively analyzed 50,021 surgeries from 42,547 adult patients who underwent major surgery at a quaternary care hospital between June 2014 and September 2020. Of these, 34,186 surgeries were used for model training and 15,835 surgeries were reserved for testing. We developed a Deep Q-Networks based RL model using 16 variables including intraoperative physiologic time series, total dose of IV fluid and vasopressors extracted for every 15-minute epoch. The model replicated 69% of physician's decisions for the dosage of vasopressors and proposed higher or lower dosage of vasopressors than received in 10% and 21% of the treatments, respectively. In terms of IV fluids, the model's recommendations were within 0.05 ml/kg/15 min of the actual dose in 41% of the cases, with higher or lower doses recommended for 27% and 32% of the treatments, respectively. The model resulted in a higher estimated policy value compared to the physicians' actual treatments, as well as random and zero-drug policies. AKI prevalence was the lowest in patients receiving medication dosages that aligned with model's decisions. Our findings suggest that implementation of the model's policy has the potential to reduce postoperative AKI and improve other outcomes driven by intraoperative hypotension.

41 pages, 1 table, 5 figures, 5 supplemental tables, 6 supplemental figures

Long-term time-series forecasting (LTSF) models are often presented as general-purpose solutions that can be applied across domains, implicitly assuming that all data is pointwise predictable. Using chaotic systems such as Lorenz-63 as a case study, we argue that geometric structure - not pointwise prediction - is the right abstraction for a dynamic-agnostic foundational model. Minimizing the Wasserstein-2 distance (W2), which captures geometric changes, and providing a spectral view of dynamics are essential for long-horizon forecasting. Our model, FRIREN (Flow-inspired Representations via Interpretable Eigen-networks), implements an augmented normalizing-flow block that embeds data into a normally distributed latent representation. It then generates a W2-efficient optimal path that can be decomposed into rotation, scaling, inverse rotation, and translation. This architecture yields locally generated, geometry-preserving predictions that are independent of the underlying dynamics, and a global spectral representation that functions as a finite Koopman operator with a small modification. This enables practitioners to identify which modes grow, decay, or oscillate, both locally and system-wide. FRIREN achieves an MSE of 11.4, MAE of 1.6, and SWD of 0.96 on Lorenz-63 in a 336-in, 336-out, dt=0.01 setting, surpassing TimeMixer (MSE 27.3, MAE 2.8, SWD 2.1). The model maintains effective prediction for 274 out of 336 steps, approximately 2.5 Lyapunov times. On Rossler (96-in, 336-out), FRIREN achieves an MSE of 0.0349, MAE of 0.0953, and SWD of 0.0170, outperforming TimeMixer's MSE of 4.3988, MAE of 0.886, and SWD of 3.2065. FRIREN is also competitive on standard LTSF datasets such as ETT and Weather. By connecting modern generative flows with classical spectral analysis, FRIREN makes long-term forecasting both accurate and interpretable, setting a new benchmark for LTSF model design.

37 pages, 4 figures. Submitted to NeurIPS 2025. Public code at https://anonymous.4open.science/r/LTSF_model-C6B8/

Hematotoxicity, drug-induced damage to the blood-forming system, is a frequent side effect of cytotoxic chemotherapy and poses a significant challenge in clinical practice due to its high inter-patient variability and limited predictability. Current mechanistic models often struggle to accurately forecast outcomes for patients with irregular or atypical trajectories. In this study, we develop and compare hybrid mechanistic and data-driven approaches for individualized time series modeling of platelet counts during chemotherapy. We consider hybrid models that combine mechanistic models with neural networks, known as universal differential equations. As a purely data-driven alternative, we utilize a nonlinear autoregressive exogenous model using gated recurrent units as the underlying architecture. These models are evaluated across a range of real patient scenarios, varying in data availability and sparsity, to assess predictive performance. Our findings demonstrate that data-driven methods, when provided with sufficient data, significantly improve prediction accuracy, particularly for high-risk patients with irregular platelet dynamics. This highlights the potential of data-driven approaches in enhancing clinical decision-making. In contrast, hybrid and mechanistic models are superior in scenarios with limited or sparse data. The proposed modeling and comparison framework is generalizable and could be extended to predict other treatment-related toxicities, offering broad applicability in personalized medicine.

Conditional Flow Matching (CFM) models can generate high-quality samples from a non-informative prior, but they can be slow, often needing hundreds of network evaluations (NFE). To address this, we propose Implicit Dynamical Flow Fusion (IDFF); IDFF learns a new vector field with an additional momentum term that enables taking longer steps during sample generation while maintaining the fidelity of the generated distribution. Consequently, IDFFs reduce the NFEs by a factor of ten (relative to CFMs) without sacrificing sample quality, enabling rapid sampling and efficient handling of image and time-series data generation tasks. We evaluate IDFF on standard benchmarks such as CIFAR-10 and CelebA for image generation, where we achieve likelihood and quality performance comparable to CFMs and diffusion-based models with fewer NFEs. IDFF also shows superior performance on time-series datasets modeling, including molecular simulation and sea surface temperature (SST) datasets, highlighting its versatility and effectiveness across different domains.\href{https://github.com/MrRezaeiUofT/IDFF}{Github Repository}

Agriculture constitutes a primary source of food production, economic growth and employment in India, but the sector is confronted with low farm productivity and yields aggravated by increased pressure on natural resources and adverse climate change variability. Efforts involving green revolution, land irrigations, improved seeds and organic farming have yielded suboptimal outcomes. The adoption of computational tools like crop recommendation systems offers a new way to provide insights and help farmers tackle low productivity. However, most agricultural recommendation systems in India focus narrowly on environmental factors and regions, limiting accurate predictions of high-yield, profitable crops. This study uses environmental and economic factors with 19 crops across 15 states to develop and evaluate Random Forest and SVM models using 10-fold Cross Validation, Time-series Split, and Lag Variables. The 10-fold cross validation showed high accuracy (RF: 99.96%, SVM: 94.71%) but raised overfitting concerns. Introducing temporal order, better reflecting real-world conditions, reduced performance (RF: 78.55%, SVM: 71.18%) in the Time-series Split.To further increase the model accuracy while maintaining the temporal order, the Lag Variables approach was employed, which resulted in improved performance (RF: 83.62%, SVM: 74.38%) compared to the 10-fold cross validation approach. Overall, the models in the Time-series Split and Lag Variable Approaches offer practical insights by handling temporal dependencies and enhancing its adaptability to changing agricultural conditions over time. Consequently, the study shows the Random Forest model developed based on the Lag Variables as the most preferred algorithm for optimal crop recommendation in the Indian context.

22 pages and 13 figures

The growing need for synthetic time series, due to data augmentation or privacy regulations, has led to numerous generative models, frameworks, and evaluation measures alike. Objectively comparing these measures on a large scale remains an open challenge. We propose the Synthetic Time series Evaluation Benchmark (STEB) -- the first benchmark framework that enables comprehensive and interpretable automated comparisons of synthetic time series evaluation measures. Using 10 diverse datasets, randomness injection, and 13 configurable data transformations, STEB computes indicators for measure reliability and score consistency. It tracks running time, test errors, and features sequential and parallel modes of operation. In our experiments, we determine a ranking of 41 measures from literature and confirm that the choice of upstream time series embedding heavily impacts the final score.

We propose a novel online Gaussian process (GP) model that is capable of capturing long-term memory in sequential data in an online learning setting. Our model, Online HiPPO Sparse Variational Gaussian Process (OHSVGP), leverages the HiPPO (High-order Polynomial Projection Operators) framework, which is popularized in the RNN domain due to its long-range memory modeling capabilities. We interpret the HiPPO time-varying orthogonal projections as inducing variables with time-dependent orthogonal polynomial basis functions, which allows the SVGP inducing variables to memorize the process history. We show that the HiPPO framework fits naturally into the interdomain GP framework and demonstrate that the kernel matrices can also be updated online in a recurrence form based on the ODE evolution of HiPPO. We evaluate OHSVGP with online prediction for 1D time series, continual learning in discriminative GP model for data with multidimensional inputs, and deep generative modeling with sparse Gaussian process variational autoencoder, showing that it outperforms existing online GP methods in terms of predictive performance, long-term memory preservation, and computational efficiency.

Classical machine learning techniques often struggle with overfitting and unreliable predictions when exposed to novel conditions. Introducing causality into the modelling process offers a promising way to mitigate these challenges by enhancing predictive robustness. However, constructing an initial causal graph manually using domain knowledge is time-consuming, particularly in complex time series with numerous variables. To address this, causal discovery algorithms can provide a preliminary causal structure that domain experts can refine. This study investigates causal feature selection with domain knowledge using a data center system as an example. We use simulated time-series data to compare different causal feature selection with traditional machine-learning feature selection methods. Our results show that predictions based on causal features are more robust compared to those derived from traditional methods. These findings underscore the potential of combining causal discovery algorithms with human expertise to improve machine learning applications.

16 pages, 9 figures and 3 tables

While law enforcements agencies and cybercrime researchers are working hard, fake E-commerce scam is still a big threat to Internet users. One of the major techniques to victimize users is luring them by black-hat search-engine-optimization (SEO); making search engines display their lure pages as if these were placed on compromised websites and then redirecting visitors to malicious sites. In this study, we focus on the threat actors conduct fake E-commerce scam with this strategy. Our previous study looked at the connection between some malware families used for black-hat SEO to enlighten threat actors and their infrastructures, however it shows only a limited part of the whole picture because we could not find all SEO malware samples from limited sources. In this paper, we aim to identify and analyze threat actor groups using a large dataset of fake E-commerce sites collected by Japan Cybercrime Control Center, which we believe is of higher quality. It includes 692,865 fake EC sites gathered from redirectors over two and a half years, from May 20, 2022 to Dec. 31, 2024. We analyzed the links between these sites using Maltego, a well-known link analysis tool, and tailored programs. We also conducted time series analysis to track group changes in the groups. According to the analysis, we estimate that 17 relatively large groups were active during the dataset period and some of them were active throughout the period.

This paper introduces the shapr R package, a versatile tool for generating Shapley value based prediction explanations for machine learning and statistical regression models. Moreover, the shaprpy Python library brings the core capabilities of shapr to the Python ecosystem. Shapley values originate from cooperative game theory in the 1950s, but have over the past few years become a widely used method for quantifying how a model's features/covariates contribute to specific prediction outcomes. The shapr package emphasizes conditional Shapley value estimates, providing a comprehensive range of approaches for accurately capturing feature dependencies -- a crucial aspect for correct model explanation, typically lacking in similar software. In addition to regular tabular data, the shapr R package includes specialized functionality for explaining time series forecasts. The package offers a minimal set of user functions with sensible default values for most use cases while providing extensive flexibility for advanced users to fine-tune computations. Additional features include parallelized computations, iterative estimation with convergence detection, and rich visualization tools. shapr also extends its functionality to compute causal and asymmetric Shapley values when causal information is available. Overall, the shapr and shaprpy packages aim to enhance the interpretability of predictive models within a powerful and user-friendly framework.

RR Lyrae stars (RRLs) are old pulsating variables widely used as metallicity tracers due to the correlation between their metal abundances and light curve morphology. With ESA Gaia DR3 providing light curves for about 270,000 RRLs, there is a pressing need for scalable methods to estimate their metallicities from photometric data. We introduce a unified deep learning framework that estimates metallicities for both fundamental-mode (RRab) and first-overtone (RRc) RRLs using Gaia G-band light curves. This approach extends our previous work on RRab stars to include RRc stars, aiming for high predictive accuracy and broad generalization across both pulsation types. The model is based on a Gated Recurrent Unit (GRU) neural network optimized for time-series extrinsic regression. Our pipeline includes preprocessing steps such as phase folding, smoothing, and sample weighting, and uses photometric metallicities from the literature as training targets. The architecture is designed to handle morphological differences between RRab and RRc light curves without requiring separate models. On held-out validation sets, our GRU model achieves strong performance: for RRab stars, MAE = 0.0565 dex, RMSE = 0.0765 dex, R^2 = 0.9401; for RRc stars, MAE = 0.0505 dex, RMSE = 0.0720 dex, R^2 = 0.9625. These results show the effectiveness of deep learning for large-scale photometric metallicity estimation and support its application to studies of stellar populations and Galactic structure.

Wearable accelerometers are widely used for continuous monitoring of physical activity. Supervised machine learning and deep learning algorithms have long been used to extract meaningful activity information from raw accelerometry data, but progress has been hampered by the limited amount of labeled data that is publicly available. Exploiting large unlabeled datasets using self-supervised pretraining is a relatively new and underexplored approach in the field of human activity recognition (HAR). We used a time-series transformer masked autoencoder (MAE) approach to self-supervised pretraining and propose two novel spectrogram-based loss functions: the log-scale meanmagnitude (LMM) and log-scale magnitude variance (LMV) losses. We compared these losses with the mean squared error (MSE) loss for MAE training. We leveraged the large unlabeled UK Biobank accelerometry dataset (n = 109k) for pretraining and evaluated downstream HAR performance using a linear classifier in a smaller labelled dataset. We found that pretraining with the LMM loss improved performance compared to an MAE pretrained with the MSE loss, with 12.7% increase in subject-wise F1 score when using linear probing. Compared with a state-of-the-art ResNet-based HAR model, our LMM-pretrained transformer models performed better (+9.8% F1) with linear probing and comparably when fine-tuned using an LSTM classifier. The addition of the LMV to the LMM loss decreased performance compared to the LMM loss alone. These findings establish the LMM loss as a robust and effective method for pretraining MAE models on accelerometer data for HAR and show the potential of pretraining sequence-based models for free-living HAR.

7 pages, 4 figures, accepted in 47th Annual International Conference of the IEEE Engineering in Medicine and Biology Society (EMBC)

Despite recognized limitations in modeling long-range temporal dependencies, Human Activity Recognition (HAR) has traditionally relied on a sliding window approach to segment labeled datasets. Deep learning models like the DeepConvLSTM typically classify each window independently, thereby restricting learnable temporal context to within-window information. To address this constraint, we propose DeepConvContext, a multi-scale time series classification framework for HAR. Drawing inspiration from the vision-based Temporal Action Localization community, DeepConvContext models both intra- and inter-window temporal patterns by processing sequences of time-ordered windows. Unlike recent HAR models that incorporate attention mechanisms, DeepConvContext relies solely on LSTMs -- with ablation studies demonstrating the superior performance of LSTMs over attention-based variants for modeling inertial sensor data. Across six widely-used HAR benchmarks, DeepConvContext achieves an average 10% improvement in F1-score over the classic DeepConvLSTM, with gains of up to 21%. Code to reproduce our experiments is publicly available via github.com/mariusbock/context_har.

Multi-task forecasting has become the standard approach for time-series forecasting (TSF). However, we show that it suffers from an Expressiveness Bottleneck, where predictions at different time steps share the same representation, leading to unavoidable errors even with optimal representations. To address this issue, we propose a two-stage framework: first, pre-train a foundation model for one-step-ahead prediction; then, adapt it using step-specific LoRA modules.This design enables the foundation model to handle any number of forecast steps while avoiding the expressiveness bottleneck. We further introduce the Mixture-of-LoRA (MoLA) model, which employs adaptively weighted LoRA experts to achieve partial parameter sharing across steps. This approach enhances both efficiency and forecasting performance by exploiting interdependencies between forecast steps. Experiments show that MoLA significantly improves model expressiveness and outperforms state-of-the-art time-series forecasting methods. Code is available at https://anonymous.4open.science/r/MoLA-BC92.

In long-term time series forecasting, different variables often influence the target variable over distinct time intervals, a challenge known as the multi-delay issue. Traditional models typically process all variables or time points uniformly, which limits their ability to capture complex variable relationships and obtain non-trivial time representations. To address this issue, we propose TimePro, an innovative Mamba-based model that constructs variate- and time-aware hyper-states. Unlike conventional approaches that merely transfer plain states across variable or time dimensions, TimePro preserves the fine-grained temporal features of each variate token and adaptively selects the focused time points to tune the plain state. The reconstructed hyper-state can perceive both variable relationships and salient temporal information, which helps the model make accurate forecasting. In experiments, TimePro performs competitively on eight real-world long-term forecasting benchmarks with satisfactory linear complexity. Code is available at https://github.com/xwmaxwma/TimePro.

Unsupervised anomaly detection in time series has been a pivotal research area for decades. Current mainstream approaches focus on learning normality, on the assumption that all or most of the samples in the training set are normal. However, anomalies in the training set (i.e., anomaly contamination) can be misleading. Recent studies employ data augmentation to generate pseudo-anomalies and learn the boundary separating the training samples from the augmented samples. Although this approach mitigates anomaly contamination if augmented samples mimic unseen real anomalies, it suffers from several limitations. (1) Covering a wide range of time series anomalies is challenging. (2) It disregards augmented samples that resemble normal samples (i.e., false anomalies). (3) It places too much trust in the labels of training and augmented samples. In response, we propose RedLamp, which employs diverse data augmentations to generate multiclass pseudo-anomalies and learns the multiclass boundary. Such multiclass pseudo-anomalies cover a wide variety of time series anomalies. We conduct multiclass classification using soft labels, which prevents the model from being overconfident and ensures its robustness against contaminated/false anomalies. The learned latent space is inherently explainable as it is trained to separate pseudo-anomalies into multiclasses. Extensive experiments demonstrate the effectiveness of RedLamp in anomaly detection and its robustness against anomaly contamination.

GARCH-type time series (characterized by Generalized Autoregressive Conditional Heteroskedasticity) exhibit pronounced volatility, autocorrelation, and heteroskedasticity. To address these challenges and enhance predictive accuracy, this study introduces a hybrid forecasting framework that integrates the Interval Type-2 Fuzzy Inference System (IT2FIS) with the GARCH model. Leveraging the interval-based uncertainty representation of IT2FIS and the volatility-capturing capability of GARCH, the proposed model effectively mitigates the adverse impact of heteroskedasticity on prediction reliability. Specifically, the GARCH component estimates conditional variance, which is subsequently incorporated into the Gaussian membership functions of IT2FIS. This integration transforms IT2FIS into an adaptive variable-parameter system, dynamically aligning with the time-varying volatility of the target series. Through systematic parameter optimization, the framework not only captures intricate volatility patterns but also accounts for heteroskedasticity and epistemic uncertainties during modeling, thereby improving both prediction precision and model robustness. Experimental validation employs diverse datasets, including air quality concentration, urban traffic flow, and energy consumption. Comparative analyses are conducted against models: the GARCH-Takagi-Sugeno-Kang (GARCH-TSK) model, fixed-variance time series models, the GARCH-Gated Recurrent Unit (GARCH-GRU), and Long Short-Term Memory (LSTM) networks. The results indicate that the proposed model achieves superior predictive performance across the majority of test scenarios in error metrics. These findings underscore the effectiveness of hybrid approaches in forecasting uncertainty for GARCH-type time series, highlighting their practical utility in real-world time series forecasting applications.

40 pages, 13 figures, references added

Time series forecasting plays a crucial role in many real-world applications, and numerous complex forecasting models have been proposed in recent years. Despite their architectural innovations, most state-of-the-art models report only marginal improvements -- typically just a few thousandths in standard error metrics. These models often incorporate complex data embedding layers to transform raw inputs into higher-dimensional representations to enhance accuracy. But are data embedding techniques actually effective in time series forecasting? Through extensive ablation studies across fifteen state-of-the-art models and four benchmark datasets, we find that removing data embedding layers from many state-of-the-art models does not degrade forecasting performance. In many cases, it improves both accuracy and computational efficiency. The gains from removing embedding layers often exceed the performance differences typically reported between competing models. Code available at: https://github.com/neuripsdataembedidng/DataEmbedding

Code is available at: https://github.com/neuripsdataembedidng/DataEmbedding

This paper addresses the challenges of fault prediction and delayed response in distributed systems by proposing an intelligent prediction method based on temporal feature learning. The method takes multi-dimensional performance metric sequences as input. We use a Gated Recurrent Unit (GRU) to model the evolution of system states over time. An attention mechanism is then applied to enhance key temporal segments, improving the model's ability to identify potential faults. On this basis, a feedforward neural network is designed to perform the final classification, enabling early warning of system failures. To validate the effectiveness of the proposed approach, comparative experiments and ablation analyses were conducted using data from a large-scale real-world cloud system. The experimental results show that the model outperforms various mainstream time-series models in terms of Accuracy, F1-Score, and AUC. This demonstrates strong prediction capability and stability. Furthermore, the loss function curve confirms the convergence and reliability of the training process. It indicates that the proposed method effectively learns system behavior patterns and achieves efficient fault detection.

The field of hypothesis generation promises to reduce costs in neuroscience by narrowing the range of interventional studies needed to study various phenomena. Existing machine learning methods can generate scientific hypotheses from complex datasets, but many approaches assume causal relationships are static over time, limiting their applicability to systems with dynamic, state-dependent behavior, such as the brain. While some techniques attempt dynamic causal discovery through factor models, they often restrict relationships to linear patterns or impose other simplifying assumptions. We propose a novel method that models dynamic graphs as a conditionally weighted superposition of static graphs, where each static graph can capture nonlinear relationships. This approach enables the detection of complex, time-varying interactions between variables beyond linear limitations. Our method improves f1-scores of predicted dynamic causal patterns by roughly 22-28% on average over baselines in some of our experiments, with some improvements reaching well over 60%. A case study on real brain data demonstrates our method's ability to uncover relationships linked to specific behavioral states, offering valuable insights into neural dynamics.

Student engagement plays a crucial role in the successful delivery of educational programs. Automated engagement measurement helps instructors monitor student participation, identify disengagement, and adapt their teaching strategies to enhance learning outcomes effectively. This paper identifies two key challenges in this problem: class imbalance and incorporating order into engagement levels rather than treating it as mere categories. Then, a novel approach to video-based student engagement measurement in virtual learning environments is proposed that utilizes supervised contrastive learning for ordinal classification of engagement. Various affective and behavioral features are extracted from video samples and utilized to train ordinal classifiers within a supervised contrastive learning framework (with a sequential classifier as the encoder). A key step involves the application of diverse time-series data augmentation techniques to these feature vectors, enhancing model training. The effectiveness of the proposed method was evaluated using a publicly available dataset for engagement measurement, DAiSEE, containing videos of students who participated in virtual learning programs. The results demonstrate the robust ability of the proposed method for the classification of the engagement level. This approach promises a significant contribution to understanding and enhancing student engagement in virtual learning environments.

9 pages, 1 figure, 5 tables

The advent of universal time series forecasting models has revolutionized zero-shot forecasting across diverse domains, yet the critical role of data diversity in training these models remains underexplored. Existing large-scale time series datasets often suffer from inherent biases and imbalanced distributions, leading to suboptimal model performance and generalization. To address this gap, we introduce BLAST, a novel pre-training corpus designed to enhance data diversity through a balanced sampling strategy. First, BLAST incorporates 321 billion observations from publicly available datasets and employs a comprehensive suite of statistical metrics to characterize time series patterns. Then, to facilitate pattern-oriented sampling, the data is implicitly clustered using grid-based partitioning. Furthermore, by integrating grid sampling and grid mixup techniques, BLAST ensures a balanced and representative coverage of diverse patterns. Experimental results demonstrate that models pre-trained on BLAST achieve state-of-the-art performance with a fraction of the computational resources and training tokens required by existing methods. Our findings highlight the pivotal role of data diversity in improving both training efficiency and model performance for the universal forecasting task.

Accepted by SIGKDD 2025 (Research Track)

Time series forecasting has attracted significant attention, leading to the de-velopment of a wide range of approaches, from traditional statistical meth-ods to advanced deep learning models. Among them, the Auto-Regressive Integrated Moving Average (ARIMA) model remains a widely adopted linear technique due to its effectiveness in modeling temporal dependencies in economic, industrial, and social data. On the other hand, polynomial classifi-ers offer a robust framework for capturing non-linear relationships and have demonstrated competitive performance in domains such as stock price pre-diction. In this study, we propose a hybrid forecasting approach that inte-grates the ARIMA model with a polynomial classifier to leverage the com-plementary strengths of both models. The hybrid method is evaluated on multiple real-world time series datasets spanning diverse domains. Perfor-mance is assessed based on forecasting accuracy and computational effi-ciency. Experimental results reveal that the proposed hybrid model consist-ently outperforms the individual models in terms of prediction accuracy, al-beit with a modest increase in execution time.

Particle detectors based on scintillators are widely used in high-energy physics and astroparticle physics experiments, nuclear medicine imaging, industrial and environmental detection, etc. Precisely extracting scintillation signal characteristics at the event level is important for these applications, not only in respect of understanding the scintillator itself, but also kinds and physical property of incident particles. Recent researches demonstrate data-driven neural networks surpass traditional statistical methods, especially when the analytical form of signals is hard to obtain, or noise is significant. However, most densely connected or convolution-based networks fail to fully exploit the spectral and temporal structure of scintillation signals, leaving large space for performance improvement. In this paper, we propose a network architecture specially tailored for scintillation pulse characterization based on previous works on time series analysis. The core insight is that, by directly applying Fast Fourier Transform on original signals and utilizing different frequency components, the proposed network architecture can serve as a lightweight and enhanced representation learning backbone. We prove our idea in two case studies: (a) simulation data generated with the setting of the LUX dark matter detector, and (b) experimental electrical signals with fast electronics to emulate scintillation variations for the NICA/MPD calorimeter. The proposed model achieves significantly better results than the reference model in literature and densely connected models and demonstrates higher cost-efficiency than conventional machine learning methods.

Parkinson's disease (PD) is a neurodegenerative condition characterized by frequently changing motor symptoms, necessitating continuous symptom monitoring for more targeted treatment. Classical time series classification and deep learning techniques have demonstrated limited efficacy in monitoring PD symptoms using wearable accelerometer data due to complex PD movement patterns and the small size of available datasets. We investigate InceptionTime and RandOm Convolutional KErnel Transform (ROCKET) as they are promising for PD symptom monitoring. InceptionTime's high learning capacity is well-suited to modeling complex movement patterns, while ROCKET is suited to small datasets. With random search methodology, we identify the highest-scoring InceptionTime architecture and compare its performance to ROCKET with a ridge classifier and a multi-layer perceptron (MLP) on wrist motion data from PD patients. Our findings indicate that all approaches can learn to estimate tremor severity and bradykinesia presence with moderate performance but encounter challenges in detecting dyskinesia. Among the presented approaches, ROCKET demonstrates higher scores in identifying dyskinesia, whereas InceptionTime exhibits slightly better performance in tremor and bradykinesia estimation. Notably, both methods outperform the multi-layer perceptron. In conclusion, InceptionTime can classify complex wrist motion time series and holds potential for continuous symptom monitoring in PD with further development.

The source code is available under https://github.com/cedricdonie/tsc-for-wrist-motion-pd-detection

Applying Transformers to irregular time-series typically requires specializations to their baseline architecture, which can result in additional computational overhead and increased method complexity. We present the Rotary Masked Autoencoder (RoMAE), which utilizes the popular Rotary Positional Embedding (RoPE) method for continuous positions. RoMAE is an extension to the Masked Autoencoder (MAE) that enables representation learning with multidimensional continuous positional information while avoiding any time-series-specific architectural specializations. We showcase RoMAE's performance on a variety of modalities including irregular and multivariate time-series, images, and audio, demonstrating that RoMAE surpasses specialized time-series architectures on difficult datasets such as the DESC ELAsTiCC Challenge while maintaining MAE's usual performance across other modalities. In addition, we investigate RoMAE's ability to reconstruct the embedded continuous positions, demonstrating that including learned embeddings in the input sequence breaks RoPE's relative position property.

The expected signature maps a collection of data streams to a lower dimensional representation, with a remarkable property: the resulting feature tensor can fully characterize the data generating distribution. This "model-free" embedding has been successfully leveraged to build multiple domain-agnostic machine learning (ML) algorithms for time series and sequential data. The convergence results proved in this paper bridge the gap between the expected signature's empirical discrete-time estimator and its theoretical continuous-time value, allowing for a more complete probabilistic interpretation of expected signature-based ML methods. Moreover, when the data generating process is a martingale, we suggest a simple modification of the expected signature estimator with significantly lower mean squared error and empirically demonstrate how it can be effectively applied to improve predictive performance.

Multiple change point (MCP) detection in non-stationary time series is challenging due to the variety of underlying patterns. To address these challenges, we propose a novel algorithm that integrates Active Learning (AL) with Deep Gaussian Processes (DGPs) for robust MCP detection. Our method leverages spectral analysis to identify potential changes and employs AL to strategically select new sampling points for improved efficiency. By incorporating the modeling flexibility of DGPs with the change-identification capabilities of spectral methods, our approach adapts to diverse spectral change behaviors and effectively localizes multiple change points. Experiments on both simulated and real-world data demonstrate that our method outperforms existing techniques in terms of detection accuracy and sampling efficiency for non-stationary time series.

The present paper is concerned with deep learning techniques applied to detection and localization of damage in a thin aluminum plate. We used data collected on a tabletop apparatus by mounting to the plate four piezoelectric transducers, each of which took turn to generate a Lamb wave that then traversed the region of interest before being received by the remaining three sensors. On training a neural network to analyze time-series data of the material response, which displayed damage-reflective features whenever the plate guided waves interacted with a contact load, we achieved a model that detected with greater than $99%$ accuracy in addition to a model that localized with $2.58 \pm 0.12$ mm mean distance error. For each task, the best-performing model was designed according to the inductive bias that our transducers were both similar and arranged in a square pattern on a nearly uniform plate.

Generative modeling of time series is a central challenge in time series analysis, particularly under data-scarce conditions. Despite recent advances in generative modeling, a comprehensive understanding of how state-of-the-art generative models perform under limited supervision remains lacking. In this work, we conduct the first large-scale study evaluating leading generative models in data-scarce settings, revealing a substantial performance gap between full-data and data-scarce regimes. To close this gap, we propose a unified diffusion-based generative framework that can synthesize high-fidelity time series across diverse domains using just a few examples. Our model is pre-trained on a large, heterogeneous collection of time series datasets, enabling it to learn generalizable temporal representations. It further incorporates architectural innovations such as dynamic convolutional layers for flexible channel adaptation and dataset token conditioning for domain-aware generation. Without requiring abundant supervision, our unified model achieves state-of-the-art performance in few-shot settings-outperforming domain-specific baselines across a wide range of subset sizes. Remarkably, it also surpasses all baselines even when tested on full datasets benchmarks, highlighting the strength of pre-training and cross-domain generalization. We hope this work encourages the community to revisit few-shot generative modeling as a key problem in time series research and pursue unified solutions that scale efficiently across domains. Code is available at https://github.com/azencot-group/ImagenFew.

The first two authors contributed equally

Foundation models have become increasingly popular for forecasting due to their ability to provide predictions without requiring a lot of training data. In this work, we demonstrate how TabPFN-v2, a general tabular foundation model, can be effectively applied to time series forecasting. We introduce TabPFN-TS, a simple method that combines TabPFN-v2 with lightweight feature engineering to enable both point and probabilistic forecasting. Despite its simplicity and compact size (11M parameters), TabPFN-TS achieves top rank on the public GIFT-Eval leaderboard in both forecasting tasks. Through ablation studies, we investigate factors contributing to this surprising effectiveness, especially considering TabPFN-v2 was pretrained solely on synthetic tabular data with no exposure to time series. Our results highlights the potential of tabular foundation models like TabPFN-v2 as a valuable new approach for time series forecasting. Our implementation is available at https://github.com/PriorLabs/tabpfn-time-series.

This version extends our NeurIPS 2024 workshop paper, The Tabular Foundation Model TabPFN Outperforms Specialized Time Series Forecasting Models Based on Simple Features, presented at the Table Representation Learning and Time Series in the Age of Large Models workshops

Recent advancements in time series forecasting have explored augmenting models with text or vision modalities to improve accuracy. While text provides contextual understanding, it often lacks fine-grained temporal details. Conversely, vision captures intricate temporal patterns but lacks semantic context, limiting the complementary potential of these modalities. To address this, we propose \method, a novel multimodal framework that leverages pre-trained Vision-Language Models (VLMs) to bridge temporal, visual, and textual modalities for enhanced forecasting. Our framework comprises three key components: (1) a Retrieval-Augmented Learner, which extracts enriched temporal features through memory bank interactions; (2) a Vision-Augmented Learner, which encodes time series as informative images; and (3) a Text-Augmented Learner, which generates contextual textual descriptions. These components collaborate with frozen pre-trained VLMs to produce multimodal embeddings, which are then fused with temporal features for final prediction. Extensive experiments demonstrate that Time-VLM achieves superior performance, particularly in few-shot and zero-shot scenarios, thereby establishing a new direction for multimodal time series forecasting. Code is available at https://github.com/CityMind-Lab/ICML25-TimeVLM.

Time series forecasting plays a critical role in domains such as energy, finance, and healthcare, where accurate predictions inform decision-making under uncertainty. Although Transformer-based models have demonstrated success in sequential modeling, their adoption for time series remains limited by challenges such as noise sensitivity, long-range dependencies, and a lack of inductive bias for temporal structure. In this work, we present a unified and principled framework for benchmarking three prominent Transformer forecasting architectures-Autoformer, Informer, and Patchtst-each evaluated through three architectural variants: Minimal, Standard, and Full, representing increasing levels of complexity and modeling capacity. We conduct over 1500 controlled experiments on a suite of ten synthetic signals, spanning five patch lengths and five forecast horizons under both clean and noisy conditions. Our analysis reveals consistent patterns across model families. To advance this landscape further, we introduce the Koopman-enhanced Transformer framework, Deep Koopformer, which integrates operator-theoretic latent state modeling to improve stability and interpretability. We demonstrate its efficacy on nonlinear and chaotic dynamical systems. Our results highlight Koopman based Transformer as a promising hybrid approach for robust, interpretable, and theoretically grounded time series forecasting in noisy and complex real-world conditions.

Despite recent advances in subquadratic attention mechanisms or state-space models, processing long token sequences still imposes significant computational requirements. Token merging has emerged as a solution to increase computational efficiency in computer vision architectures. In this work, we perform the first investigations of token merging in time series analysis on both transformers and state-space models. We further introduce local merging, a domain-specific token merging algorithm that selectively combines tokens within a local neighborhood, achieving two major benefits: a) Local merging can adjust its computational complexity from quadratic to linear based on the neighborhood size to effectively scale to long sequences; b) Local merging is the first causal merging scheme enabling token merging in transformer decoders. Further, we identify spectral properties of the input data that reliably predict the potential benefits of local merging without requiring evaluation on downstream tasks. Our comprehensive empirical evaluation demonstrates that local merging offers substantial efficiency gains with minimal impact on accuracy, achieving up to 5400% acceleration on the recently proposed Chronos foundation model.

21 pages in total, 20 figures

There exist several approaches for estimating causal effects in time series when latent confounding is present. Many of these approaches rely on additional auxiliary observed variables or time series such as instruments, negative controls or time series that satisfy the front- or backdoor criterion in certain graphs. In this paper, we present a novel approach for estimating direct (and via Wright's path rule total) causal effects in a time series setup which does not rely on additional auxiliary observed variables or time series. This approach assumes that the underlying time series is a Structural Vector Autoregressive (SVAR) process and estimates direct causal effects by solving certain linear equation systems made up of different covariances and model parameters. We state sufficient graphical criteria in terms of the so-called full time graph under which these linear equations systems are uniquely solvable and under which their solutions contain the to-be-identified direct causal effects as components. We also state sufficient lag-based criteria under which the previously mentioned graphical conditions are satisfied and, thus, under which direct causal effects are identifiable. Several numerical experiments underline the correctness and applicability of our results.

26 pages main paper, 30 pages Appendix, 56 pages in total, 3 tables, 7 figures

In practical time series forecasting, covariates provide rich contextual information that can potentially enhance the forecast of target variables. Although some covariates extend into the future forecasting horizon (e.g., calendar events, discount schedules), most multivariate models fail to leverage this pivotal insight due to the length discrepancy with target variables. Additionally, capturing the dependency between target variables and covariates is non-trivial, as models must precisely reflect the local impact of covariates while also capturing global cross-variate dependencies. To overcome these challenges, we propose CITRAS, a decoder-only Transformer that flexibly leverages multiple targets, past covariates, and future covariates. While preserving strong autoregressive capabilities, CITRAS introduces two novel mechanisms in patch-wise cross-variate attention: Key-Value (KV) Shift and Attention Score Smoothing. KV Shift seamlessly incorporates future covariates into the forecasting of target variables based on their concurrent dependencies. Additionally, Attention Score Smoothing refines locally accurate patch-wise cross-variate dependencies into global variate-level dependencies by smoothing the past series of attention scores. Experimentally, CITRAS outperforms state-of-the-art models on thirteen real-world benchmarks from both covariate-informed and multivariate settings, demonstrating its versatile ability to leverage cross-variate and cross-time dependencies for improved forecasting accuracy.

When humans grasp an object, they naturally form trajectories in their minds to manipulate it for specific tasks. Modeling hand-object interaction priors holds significant potential to advance robotic and embodied AI systems in learning to operate effectively within the physical world. We introduce SIGHT, a novel task focused on generating realistic and physically plausible 3D hand-object interaction trajectories from a single image and a brief language-based task description. Prior work on hand-object trajectory generation typically relies on textual input that lacks explicit grounding to the target object, or assumes access to 3D object meshes, which are often considerably more difficult to obtain than 2D images. We propose SIGHT-Fusion, a novel diffusion-based image-text conditioned generative model that tackles this task by retrieving the most similar 3D object mesh from a database and enforcing geometric hand-object interaction constraints via a novel inference-time diffusion guidance. We benchmark our model on the HOI4D and H2O datasets, adapting relevant baselines for this novel task. Experiments demonstrate our superior performance in the diversity and quality of generated trajectories, as well as in hand-object interaction geometry metrics.

Effective video tokenization is critical for scaling transformer models for long videos. Current approaches tokenize videos using space-time patches, leading to excessive tokens and computational inefficiencies. The best token reduction strategies degrade performance and barely reduce the number of tokens when the camera moves. We introduce grounded video tokenization, a paradigm that organizes tokens based on panoptic sub-object trajectories rather than fixed patches. Our method aligns with fundamental perceptual principles, ensuring that tokenization reflects scene complexity rather than video duration. We propose TrajViT, a video encoder that extracts object trajectories and converts them into semantically meaningful tokens, significantly reducing redundancy while maintaining temporal coherence. Trained with contrastive learning, TrajViT significantly outperforms space-time ViT (ViT3D) across multiple video understanding benchmarks, e.g., TrajViT outperforms ViT3D by a large margin of 6% top-5 recall in average at video-text retrieval task with 10x token deduction. We also show TrajViT as a stronger model than ViT3D for being the video encoder for modern VideoLLM, obtaining an average of 5.2% performance improvement across 6 VideoQA benchmarks while having 4x faster training time and 18x less inference FLOPs. TrajViT is the first efficient encoder to consistently outperform ViT3D across diverse video analysis tasks, making it a robust and scalable solution.

Controllable trajectory generation guided by high-level semantic decisions, termed meta-actions, is crucial for autonomous driving systems. A significant limitation of existing frameworks is their reliance on invariant meta-actions assigned over fixed future time intervals, causing temporal misalignment with the actual behavior trajectories. This misalignment leads to irrelevant associations between the prescribed meta-actions and the resulting trajectories, disrupting task coherence and limiting model performance. To address this challenge, we introduce Autoregressive Meta-Actions, an approach integrated into autoregressive trajectory generation frameworks that provides a unified and precise definition for meta-action-conditioned trajectory prediction. Specifically, We decompose traditional long-interval meta-actions into frame-level meta-actions, enabling a sequential interplay between autoregressive meta-action prediction and meta-action-conditioned trajectory generation. This decomposition ensures strict alignment between each trajectory segment and its corresponding meta-action, achieving a consistent and unified task formulation across the entire trajectory span and significantly reducing complexity. Moreover, we propose a staged pre-training process to decouple the learning of basic motion dynamics from the integration of high-level decision control, which offers flexibility, stability, and modularity. Experimental results validate our framework's effectiveness, demonstrating improved trajectory adaptivity and responsiveness to dynamic decision-making scenarios. We provide the video document and dataset, which are available at https://arma-traj.github.io/.

Large language model (LLM)-based agents have shown promise in tackling complex tasks by interacting dynamically with the environment. Existing work primarily focuses on behavior cloning from expert demonstrations or preference learning through exploratory trajectory sampling. However, these methods often struggle to address long-horizon tasks, where suboptimal actions accumulate step by step, causing agents to deviate from correct task trajectories. To address this, we highlight the importance of timely calibration and the need to automatically construct calibration trajectories for training agents. We propose Step-Level Trajectory Calibration (STeCa), a novel framework for LLM agent learning. Specifically, STeCa identifies suboptimal actions through a step-level reward comparison during exploration. It constructs calibrated trajectories using LLM-driven reflection, enabling agents to learn from improved decision-making processes. We finally leverage these calibrated trajectories with successful trajectories for reinforced training. Extensive experiments demonstrate that STeCa significantly outperforms existing methods. Further analysis highlights that timely calibration enables agents to complete tasks with greater robustness. Our code and data are available at https://github.com/WangHanLinHenry/STeCa.

Accepted by ACL2025 Findings

Multi-contact motion is important for humanoid robots to work in various environments. We propose a centroidal online trajectory generation and stabilization control for humanoid dynamic multi-contact motion. The proposed method features the drastic reduction of the computational cost by using preview control instead of the conventional model predictive control that considers the constraints of all sample times. By combining preview control with centroidal state feedback for robustness to disturbances and wrench distribution for satisfying contact constraints, we show that the robot can stably perform a variety of multi-contact motions through simulation experiments.

Text-to-image diffusion models have shown unprecedented generative capability, but their ability to produce undesirable concepts (e.g.~pornographic content, sensitive identities, copyrighted styles) poses serious concerns for privacy, fairness, and safety. {Concept erasure} aims to remove or suppress specific concept information in a generative model. In this paper, we introduce \textbf{TRACE (Trajectory-Constrained Attentional Concept Erasure)}, a novel method to erase targeted concepts from diffusion models while preserving overall generative quality. Our approach combines a rigorous theoretical framework, establishing formal conditions under which a concept can be provably suppressed in the diffusion process, with an effective fine-tuning procedure compatible with both conventional latent diffusion (Stable Diffusion) and emerging rectified flow models (e.g.~FLUX). We first derive a closed-form update to the model's cross-attention layers that removes hidden representations of the target concept. We then introduce a trajectory-aware finetuning objective that steers the denoising process away from the concept only in the late sampling stages, thus maintaining the model's fidelity on unrelated content. Empirically, we evaluate TRACE on multiple benchmarks used in prior concept erasure studies (object classes, celebrity faces, artistic styles, and explicit content from the I2P dataset). TRACE achieves state-of-the-art performance, outperforming recent methods such as ANT, EraseAnything, and MACE in terms of removal efficacy and output quality.

Differential drive robots are widely used in various scenarios thanks to their straightforward principle, from household service robots to disaster response field robots. There are several types of driving mechanisms for real-world applications, including two-wheeled, four-wheeled skid-steering, tracked robots, and so on. The differences in the driving mechanisms usually require specific kinematic modeling when precise control is desired. Furthermore, the nonholonomic dynamics and possible lateral slip lead to different degrees of difficulty in getting feasible and high-quality trajectories. Therefore, a comprehensive trajectory optimization framework to compute trajectories efficiently for various kinds of differential drive robots is highly desirable. In this paper, we propose a universal trajectory optimization framework that can be applied to differential drive robots, enabling the generation of high-quality trajectories within a restricted computational timeframe. We introduce a novel trajectory representation based on polynomial parameterization of motion states or their integrals, such as angular and linear velocities, which inherently matches the robots' motion to the control principle. The trajectory optimization problem is formulated to minimize complexity while prioritizing safety and operational efficiency. We then build a full-stack autonomous planning and control system to demonstrate its feasibility and robustness. We conduct extensive simulations and real-world testing in crowded environments with three kinds of differential drive robots to validate the effectiveness of our approach.

Accurately modeling time-continuous stochastic processes from irregular observations remains a significant challenge. In this paper, we leverage ideas from generative modeling of image data to push the boundary of time series generation. For this, we find new generators of SDEs and jump processes, inspired by trajectory flow matching, that have the marginal distributions of the time series of interest. Specifically, we can handle discontinuities of the underlying processes by parameterizing the jump kernel densities by scaled Gaussians that allow for closed form formulas of the corresponding Kullback-Leibler divergence in the loss. Unlike most other approaches, we are able to handle irregularly sampled time series.

Recent inversion-free, flow-based image editing methods such as FlowEdit leverages a pre-trained noise-to-image flow model such as Stable Diffusion 3, enabling text-driven manipulation by solving an ordinary differential equation (ODE). While the lack of exact latent inversion is a core advantage of these methods, it often results in unstable editing trajectories and poor source consistency. To address this limitation, we propose FlowAlign, a novel inversion-free flow-based framework for consistent image editing with principled trajectory control. FlowAlign introduces a flow-matching loss as a regularization mechanism to promote smoother and more stable trajectories during the editing process. Notably, the flow-matching loss is shown to explicitly balance semantic alignment with the edit prompt and structural consistency with the source image along the trajectory. Furthermore, FlowAlign naturally supports reverse editing by simply reversing the ODE trajectory, highlighting the reversible and consistent nature of the transformation. Extensive experiments demonstrate that FlowAlign outperforms existing methods in both source preservation and editing controllability.

Trajectory data is crucial for various applications but often suffers from incompleteness due to device limitations and diverse collection scenarios. Existing imputation methods rely on sparse trajectory or travel information, such as velocity, to infer missing points. However, these approaches assume that sparse trajectories retain essential behavioral patterns, which place significant demands on data acquisition and overlook the potential of large-scale human trajectory embeddings. To address this, we propose ProDiff, a trajectory imputation framework that uses only two endpoints as minimal information. It integrates prototype learning to embed human movement patterns and a denoising diffusion probabilistic model for robust spatiotemporal reconstruction. Joint training with a tailored loss function ensures effective imputation. ProDiff outperforms state-of-the-art methods, improving accuracy by 6.28% on FourSquare and 2.52% on WuXi. Further analysis shows a 0.927 correlation between generated and real trajectories, demonstrating the effectiveness of our approach.

We propose a unified framework for motion control in video generation that seamlessly integrates camera movement, object-level translation, and fine-grained local motion using trajectory-based inputs. In contrast to prior methods that address these motion types through separate modules or task-specific designs, our approach offers a cohesive solution by projecting user-defined trajectories into the latent space of pre-trained image-to-video generation models via a lightweight motion injector. Users can specify keypoints and their motion paths to control localized deformations, entire object motion, virtual camera dynamics, or combinations of these. The injected trajectory signals guide the generative process to produce temporally consistent and semantically aligned motion sequences. Our framework demonstrates superior performance across multiple video motion control tasks, including stylized motion effects (e.g., motion brushes), dynamic viewpoint changes, and precise local motion manipulation. Experiments show that our method provides significantly better controllability and visual quality compared to prior approaches and commercial solutions, while remaining broadly compatible with various state-of-the-art video generation backbones. Project page: https://anytraj.github.io/.

Magnetic Particle Imaging (MPI) is a promising tomographic technique for visualizing the spatio-temporal distribution of superparamagnetic nanoparticles, with applications ranging from cancer detection to real-time cardiovascular monitoring. Traditional MPI reconstruction relies on either time-consuming calibration (measured system matrix) or model-based simulation of the forward operator. Recent developments have shown the applicability of Chebyshev polynomials to multi-dimensional Lissajous Field-Free Point (FFP) scans. This method is bound to the particular choice of sinusoidal scanning trajectories. In this paper, we present the first reconstruction on real 2D MPI data with a trajectory-independent model-based MPI reconstruction algorithm. We further develop the zero-shot Plug-and-Play (PnP) algorithm of the authors -- with automatic noise level estimation -- to address the present deconvolution problem, leveraging a state-of-the-art denoiser trained on natural images without retraining on MPI-specific data. We evaluate our method on the publicly available 2D FFP MPI dataset ``MPIdata: Equilibrium Model with Anisotropy", featuring scans of six phantoms acquired using a Bruker preclinical scanner. Moreover, we show reconstruction performed on custom data on a 2D scanner with additional high-frequency excitation field and partial data. Our results demonstrate strong reconstruction capabilities across different scanning scenarios -- setting a precedent for general-purpose, flexible model-based MPI reconstruction.

10 pages, 5 figures. This work has been submitted to the IEEE for possible publication

We investigate the dynamics of labial constriction trajectories during the production of /b/ and /m/ in English and Mandarin. We find that, across languages and contexts, the ratio of instantaneous displacement to instantaneous velocity generally follows an exponential decay curve from movement onset to movement offset. We formalize this empirical discovery in a differential equation and, in combination with an assumption of point attractor dynamics, derive a nonlinear second-order dynamical system describing labial constriction trajectories. The equation has only two parameters, T and r. T corresponds to the target state and r corresponds to movement rapidity. Thus, each of the parameters corresponds to a phonetically relevant dimension of control. Nonlinear regression demonstrates that the model provides excellent fits to individual movement trajectories. Moreover, trajectories simulated from the model qualitatively match empirical trajectories, and capture key kinematic variables like duration, peak velocity, and time to achieve peak velocity. The model constitutes a proposal for the dynamics of individual articulatory movements, and thus offers a novel foundation from which to understand additional influences on articulatory kinematics like prosody, inter-movement coordination, and stochastic noise.

The synthesis of Ohman's VCV sequences with intervocalic plosive consonants was first achieved 30 years ago using the DRM model. However, this approach remains primarily acoustic and lacks articulatory constraints. In this study, the same 75 VCVs are analyzed, but generated with the Maeda model, using trajectory planning that differentiates vowel-to-vowel transitions from consonantal influences. Synthetic data exhibit similar characteristics to Ohman's sequences, including the presence of S-shaped F2 trajectories. Furthermore, locus equations (LEs) for F2 and F3 are computed from synthetic CV data to investigate their underlying determinism, leading to a reassessment of conventional interpretations. The findings indicate that, although articulatory planning is structured separately for vowel and consonant groups, S-shaped F2 trajectories emerge from a composite mechanism governed by the coordinated synergy of all articulators.

5 pages, 4 figures, submitted to Interspeech 2025

Understanding misalignments in human task-solving trajectories is crucial for enhancing AI models trained to closely mimic human reasoning. This study categorizes such misalignments into three types: (1) lack of functions to express intent, (2) inefficient action sequences, and (3) incorrect intentions that cannot solve the task. To address these issues, we first formalize and define these three misalignment types in a unified framework. We then propose a heuristic algorithm to detect misalignments in ARCTraj trajectories and analyze their impact hierarchically and quantitatively. We also present an intention estimation method based on our formalism that infers missing alignment between user actions and intentions. Through trajectory alignment, we experimentally demonstrate that AI models trained on human task-solving trajectories improve performance in mimicking human reasoning. Based on hierarchical analysis and experiments, we highlight the importance of trajectory-intention alignment and demonstrate the effectiveness of intention-aligned training.

Trajectory prediction methods have been widely applied in autonomous driving technologies. Although the overall performance accuracy of trajectory prediction is relatively high, the lack of trajectory data in critical scenarios in the training data leads to the long-tail phenomenon. Normally, the trajectories of the tail data are more critical and more difficult to predict and may include rare scenarios such as crashes. To solve this problem, we extracted the trajectory data from real-world crash scenarios, which contain more long-tail data. Meanwhile, based on the trajectory data in this scenario, we integrated graph-based risk information and diffusion with transformer and proposed the Risk-Informed Diffusion Transformer (RI-DiT) trajectory prediction method. Extensive experiments were conducted on trajectory data in the real-world crash scenario, and the results show that the algorithm we proposed has good performance. When predicting the data of the tail 10% (Top 10%), the minADE and minFDE indicators are 0.016/2.667 m. At the same time, we showed the trajectory conditions of different long-tail distributions. The distribution of trajectory data is closer to the tail, the less smooth the trajectory is. Through the trajectory data in real-world crash scenarios, Our work expands the methods to overcome the long-tail challenges in trajectory prediction. Our method, RI-DiT, integrates inverse time to collision (ITTC) and the feature of traffic flow, which can predict long-tail trajectories more accurately and improve the safety of autonomous driving systems.

This paper introduces a quantum framework for addressing reinforcement learning (RL) tasks, grounded in the quantum principles and leveraging a fully quantum model of the classical Markov decision process (MDP). By employing quantum concepts and a quantum search algorithm, this work presents the implementation and optimization of the agent-environment interactions entirely within the quantum domain, eliminating reliance on classical computations. Key contributions include the quantum-based state transitions, return calculation, and trajectory search mechanism that utilize quantum principles to demonstrate the realization of RL processes through quantum phenomena. The implementation emphasizes the fundamental role of quantum superposition in enhancing computational efficiency for RL tasks. Results demonstrate the capacity of a quantum model to achieve quantum enhancement in RL, highlighting the potential of fully quantum implementations in decision-making tasks. This work not only underscores the applicability of quantum computing in machine learning but also contributes to the field of quantum reinforcement learning (QRL) by offering a robust framework for understanding and exploiting quantum computing in RL systems.

With the increasing availability of open-source robotic data, imitation learning has emerged as a viable approach for both robot manipulation and locomotion. Currently, large generalized policies are trained to predict controls or trajectories using diffusion models, which have the desirable property of learning multimodal action distributions. However, generalizability comes with a cost, namely, larger model size and slower inference. This is especially an issue for robotic tasks that require high control frequency. Further, there is a known trade-off between performance and action horizon for Diffusion Policy (DP), a popular model for generating trajectories: fewer diffusion queries accumulate greater trajectory tracking errors. For these reasons, it is common practice to run these models at high inference frequency, subject to robot computational constraints. To address these limitations, we propose Latent Weight Diffusion (LWD), a method that uses diffusion to generate closed-loop policies (weights for neural policies) for robotic tasks, rather than generating trajectories. Learning the behavior distribution through parameter space over trajectory space offers two key advantages: longer action horizons (fewer diffusion queries) & robustness to perturbations while retaining high performance; and a lower inference compute cost. To this end, we show that LWD has higher success rates than DP when the action horizon is longer and when stochastic perturbations exist in the environment. Furthermore, LWD achieves multitask performance comparable to DP while requiring just ~1/45th of the inference-time FLOPS

Recent success in large multimodal models (LMMs) has sparked promising applications of agents capable of autonomously completing complex web tasks. While open-source LMM agents have made significant advances in offline evaluation benchmarks, their performance still falls substantially short of human-level capabilities in more realistic online settings. A key bottleneck is the lack of diverse and large-scale trajectory-level datasets across various domains, which are expensive to collect. In this paper, we address this challenge by developing a scalable recipe to synthesize the largest and most diverse trajectory-level dataset to date, containing over 94K successful multimodal web trajectories, spanning 49K unique URLs, 720K screenshots, and 33M web elements. In particular, we leverage extensive web exploration and refinement to obtain diverse task intents. The average cost is 28 cents per successful trajectory, making it affordable to a wide range of users in the community. Leveraging this dataset, we train Explorer, a multimodal web agent, and demonstrate strong performance on both offline and online web agent benchmarks such as Mind2Web-Live, Multimodal-Mind2Web, and MiniWob++. Additionally, our experiments highlight data scaling as a key driver for improving web agent capabilities. We hope this study makes state-of-the-art LMM-based agent research at a larger scale more accessible.

Recent advances in diffusion$/$flow-matching policies have enabled imitation learning of complex, multi-modal action trajectories. However, they are computationally expensive because they sample a trajectory of trajectories: a diffusion$/$flow trajectory of action trajectories. They discard intermediate action trajectories, and must wait for the sampling process to complete before any actions can be executed on the robot. We simplify diffusion$/$flow policies by treating action trajectories as flow trajectories. Instead of starting from pure noise, our algorithm samples from a narrow Gaussian around the last action. Then, it incrementally integrates a velocity field learned via flow matching to produce a sequence of actions that constitute a single trajectory. This enables actions to be streamed to the robot on-the-fly during the flow sampling process, and is well-suited for receding horizon policy execution. Despite streaming, our method retains the ability to model multi-modal behavior. We train flows that stabilize around demonstration trajectories to reduce distribution shift and improve imitation learning performance. Streaming flow policy outperforms prior methods while enabling faster policy execution and tighter sensorimotor loops for learning-based robot control. Project website: https://streaming-flow-policy.github.io/

ICRA 2025 Beyond Pick and Place Workshop

Safe and feasible trajectory planning is essential for real-world autonomous driving systems. However, existing learning-based planning methods often rely on expert demonstrations, which not only lack explicit safety awareness but also risk inheriting unsafe behaviors such as speeding from suboptimal human driving data. Inspired by the success of large language models, we propose Plan-R1, a novel two-stage trajectory planning framework that formulates trajectory planning as a sequential prediction task, guided by explicit planning principles such as safety, comfort, and traffic rule compliance. In the first stage, we train an autoregressive trajectory predictor via next motion token prediction on expert data. In the second stage, we design rule-based rewards (e.g., collision avoidance, speed limits) and fine-tune the model using Group Relative Policy Optimization (GRPO), a reinforcement learning strategy, to align its predictions with these planning principles. Experiments on the nuPlan benchmark demonstrate that our Plan-R1 significantly improves planning safety and feasibility, achieving state-of-the-art performance. Our code will be made public soon.

Existing human motion generation methods with trajectory and pose inputs operate global processing on both modalities, leading to suboptimal outputs. In this paper, we propose IKMo, an image-keyframed motion generation method based on the diffusion model with trajectory and pose being decoupled. The trajectory and pose inputs go through a two-stage conditioning framework. In the first stage, the dedicated optimization module is applied to refine inputs. In the second stage, trajectory and pose are encoded via a Trajectory Encoder and a Pose Encoder in parallel. Then, motion with high spatial and semantic fidelity is guided by a motion ControlNet, which processes the fused trajectory and pose data. Experiment results based on HumanML3D and KIT-ML datasets demonstrate that the proposed method outperforms state-of-the-art on all metrics under trajectory-keyframe constraints. In addition, MLLM-based agents are implemented to pre-process model inputs. Given texts and keyframe images from users, the agents extract motion descriptions, keyframe poses, and trajectories as the optimized inputs into the motion generation model. We conducts a user study with 10 participants. The experiment results prove that the MLLM-based agents pre-processing makes generated motion more in line with users' expectation. We believe that the proposed method improves both the fidelity and controllability of motion generation by the diffusion model.

Reconfigurable intelligent surfaces (RISs) have demonstrated an unparalleled ability to reconfigure wireless environments by dynamically controlling the phase, amplitude, and polarization of impinging waves. However, as nearly passive reflective metasurfaces, RISs may not distinguish between desired and interference signals, which can lead to severe spectrum pollution and even affect performance negatively. In particular, in large-scale networks, the signal-to-interference-plus-noise ratio (SINR) at the receiving node can be degraded due to excessive interference reflected from the RIS. To overcome this fundamental limitation, we propose in this paper a trajectory prediction-based dynamical control algorithm (TPC) for anticipating RIS ON-OFF states sequence, integrating a long-short-term-memory (LSTM) scheme to predict user trajectories. In particular, through a codebook-based algorithm, the RIS controller adaptively coordinates the configuration of the RIS elements to maximize the received SINR. Our simulation results demonstrate the superiority of the proposed TPC method over various system settings.

The availability of high-quality datasets is crucial for the development of behavior prediction algorithms in autonomous vehicles. This paper highlights the need to standardize the use of certain datasets for motion forecasting research to simplify comparative analysis and proposes a set of tools and practices to achieve this. Drawing on extensive experience and a comprehensive review of current literature, we summarize our proposals for preprocessing, visualization, and evaluation in the form of an open-sourced toolbox designed for researchers working on trajectory prediction problems. The clear specification of necessary preprocessing steps and evaluation metrics is intended to alleviate development efforts and facilitate the comparison of results across different studies. The toolbox is available at: https://github.com/westny/dronalize.

https://github.com/westny/dronalize

Off-policy evaluation (OPE) estimates the performance of a target policy using offline data collected from a behavior policy, and is crucial in domains such as robotics or healthcare where direct interaction with the environment is costly or unsafe. Existing OPE methods are ineffective for high-dimensional, long-horizon problems, due to exponential blow-ups in variance from importance weighting or compounding errors from learned dynamics models. To address these challenges, we propose STITCH-OPE, a model-based generative framework that leverages denoising diffusion for long-horizon OPE in high-dimensional state and action spaces. Starting with a diffusion model pre-trained on the behavior data, STITCH-OPE generates synthetic trajectories from the target policy by guiding the denoising process using the score function of the target policy. STITCH-OPE proposes two technical innovations that make it advantageous for OPE: (1) prevents over-regularization by subtracting the score of the behavior policy during guidance, and (2) generates long-horizon trajectories by stitching partial trajectories together end-to-end. We provide a theoretical guarantee that under mild assumptions, these modifications result in an exponential reduction in variance versus long-horizon trajectory diffusion. Experiments on the D4RL and OpenAI Gym benchmarks show substantial improvement in mean squared error, correlation, and regret metrics compared to state-of-the-art OPE methods.

In this work, we study an unmanned aerial vehicle (UAV)-enabled secure integrated sensing and communication (ISAC) system, where a UAV serves as an aerial base station (BS) to simultaneously perform communication with a user and detect a target on the ground, while a dual-functional eavesdropper attempts to intercept the signals for both sensing and communication. Facing the dual eavesdropping threats, we aim to enhance the average achievable secrecy rate for the communication user by jointly designing the UAV trajectory together with the transmit information and sensing beamforming, while satisfying the requirements on sensing performance and sensing security, as well as the UAV power and flight constraints. To address the non-convex nature of the optimization problem, we employ the alternating optimization (AO) strategy, jointly with the successive convex approximation (SCA) and semidefinite relaxation (SDR) methods. Numerical results validate the proposed approach, demonstrating its ability to achieve a high secrecy rate while meeting the required sensing and security constraints.

8 pages, 6 figures, submitted for possible publication. It overlaps with the former version (arXiv:2412.19748)

Large language models (LLMs) have exhibited extraordinary performance in a variety of tasks while it remains challenging for them to solve complex multi-step tasks as agents. In practice, agents sensitive to the outcome of certain key steps which makes them likely to fail the task because of a subtle mistake in the planning trajectory. Recent approaches resort to calibrating the reasoning process through reinforcement learning. They reward or penalize every reasoning step with process supervision, as known as Process Reward Models (PRMs). However, PRMs are difficult and costly to scale up with a large number of next action candidates since they require extensive computations to acquire the training data through the per-step trajectory exploration. To mitigate this issue, we focus on the relative reward trend across successive reasoning steps and propose maintaining an increasing reward in the collected trajectories for process supervision, which we term Reward Rising Optimization (RRO). Specifically, we incrementally augment the process supervision until identifying a step exhibiting positive reward differentials, i.e. rising rewards, relative to its preceding iteration. This method dynamically expands the search space for the next action candidates, efficiently capturing high-quality data. We provide mathematical groundings and empirical results on the WebShop and InterCode-SQL benchmarks, showing that our proposed RRO achieves superior performance while requiring much less exploration cost.

Predicting the trajectories of vehicles is crucial for the development of autonomous driving (AD) systems, particularly in complex and dynamic traffic environments. In this study, we introduce HiT (Human-like Trajectory Prediction), a novel model designed to enhance trajectory prediction by incorporating behavior-aware modules and dynamic centrality measures. Unlike traditional methods that primarily rely on static graph structures, HiT leverages a dynamic framework that accounts for both direct and indirect interactions among traffic participants. This allows the model to capture the subtle yet significant influences of surrounding vehicles, enabling more accurate and human-like predictions. To evaluate HiT's performance, we conducted extensive experiments using diverse and challenging real-world datasets, including NGSIM, HighD, RounD, ApolloScape, and MoCAD++. The results demonstrate that HiT consistently outperforms other top models across multiple metrics, particularly excelling in scenarios involving aggressive driving behaviors. This research presents a significant step forward in trajectory prediction, offering a more reliable and interpretable approach for enhancing the safety and efficiency of fully autonomous driving systems.

We introduce the simple idea of adaptive view planning to multi-view synthesis, aiming to improve both occlusion revelation and 3D consistency for single-view 3D reconstruction. Instead of producing an unordered set of views independently or simultaneously, we generate a sequence of views, leveraging temporal consistency to enhance 3D coherence. More importantly, our view sequence is not determined by a pre-determined and fixed camera setup. Instead, we compute an adaptive camera trajectory (ACT), forming an orbit, which seeks to maximize the visibility of occluded regions of the 3D object to be reconstructed. Once the best orbit is found, we feed it to a video diffusion model to generate novel views around the orbit, which can then be passed to any multi-view 3D reconstruction model to obtain the final result. Our multi-view synthesis pipeline is quite efficient since it involves no run-time training/optimization, only forward inferences by applying pre-trained models for occlusion analysis and multi-view synthesis. Our method predicts camera trajectories that reveal occlusions effectively and produce consistent novel views, significantly improving 3D reconstruction over SOTA alternatives on the unseen GSO dataset.

Visual imitation learning enables robotic agents to acquire skills by observing expert demonstration videos. In the one-shot setting, the agent generates a policy after observing a single expert demonstration without additional fine-tuning. Existing approaches typically train and evaluate on the same set of tasks, varying only object configurations, and struggle to generalize to unseen tasks with different semantic or structural requirements. While some recent methods attempt to address this, they exhibit low success rates on hard test tasks that, despite being visually similar to some training tasks, differ in context and require distinct responses. Additionally, most existing methods lack an explicit model of environment dynamics, limiting their ability to reason about future states. To address these limitations, we propose a novel framework for one-shot visual imitation learning via world-model-guided trajectory generation. Given an expert demonstration video and the agent's initial observation, our method leverages a learned world model to predict a sequence of latent states and actions. This latent trajectory is then decoded into physical waypoints that guide the agent's execution. Our method is evaluated on two simulated benchmarks and three real-world robotic platforms, where it consistently outperforms prior approaches, with over 30% improvement in some cases.

Autonomous agents, which perceive environments and take actions to achieve goals, have become increasingly feasible with the advancements in large language models (LLMs). However, current powerful agents often depend on sophisticated prompt engineering combined with closed-source LLMs like GPT-4. Although training open-source LLMs using expert trajectories from teacher models has yielded some improvements in agent capabilities, this approach still faces limitations such as performance plateauing and error propagation. To mitigate these challenges, we propose STeP, a novel method for improving LLM-based agent training. We synthesize self-reflected trajectories that include reflections and corrections of error steps, which enhance the effectiveness of LLM agents in learning from teacher models, enabling them to become agents capable of self-reflecting and correcting. We also introduce partial masking strategy that prevents the LLM from internalizing incorrect or suboptimal steps. Experiments demonstrate that our method improves agent performance across three representative tasks: ALFWorld, WebShop, and SciWorld. For the open-source model LLaMA2-7B-Chat, when trained using self-reflected trajectories constructed with Qwen1.5-110B-Chat as the teacher model, it achieves comprehensive improvements with less training data compared to agents trained exclusively on expert trajectories.

We propose a novel framework for comprehending the reasoning capabilities of large language models (LLMs) through the perspective of meta-learning. By conceptualizing reasoning trajectories as pseudo-gradient descent updates to the LLM's parameters, we identify parallels between LLM reasoning and various meta-learning paradigms. We formalize the training process for reasoning tasks as a meta-learning setup, with each question treated as an individual task, and reasoning trajectories serving as the inner loop optimization for adapting model parameters. Once trained on a diverse set of questions, the LLM develops fundamental reasoning capabilities that can generalize to previously unseen questions. Extensive empirical evaluations substantiate the strong connection between LLM reasoning and meta-learning, exploring several issues of significant interest from a meta-learning standpoint. Our work not only enhances the understanding of LLM reasoning but also provides practical insights for improving these models through established meta-learning techniques.

Masked diffusion models (MDMs) have achieved notable progress in modeling discrete data, while their potential in molecular generation remains underexplored. In this work, we explore their potential and introduce the surprising result that naively applying standards MDMs severely degrades the performance. We identify the critical cause of this issue as a state-clashing problem-where the forward diffusion of distinct molecules collapse into a common state, resulting in a mixture of reconstruction targets that cannot be learned using typical reverse diffusion process with unimodal predictions. To mitigate this, we propose Masked Element-wise Learnable Diffusion (MELD) that orchestrates per-element corruption trajectories to avoid collision between distinct molecular graphs. This is achieved through a parameterized noise scheduling network that assigns distinct corruption rates to individual graph elements, i.e., atoms and bonds. Extensive experiments on diverse molecular benchmarks reveal that MELD markedly enhances overall generation quality compared to element-agnostic noise scheduling, increasing the chemical validity of vanilla MDMs on ZINC250K from 15% to 93%, Furthermore, it achieves state-of-the-art property alignment in conditional generation tasks.

Retrieval-augmented generation (RAG) systems have advanced large language models (LLMs) in complex deep search scenarios requiring multi-step reasoning and iterative information retrieval. However, existing approaches face critical limitations that lack high-quality training trajectories or suffer from the distributional mismatches in simulated environments and prohibitive computational costs for real-world deployment. This paper introduces SimpleDeepSearcher, a lightweight yet effective framework that bridges this gap through strategic data engineering rather than complex training paradigms. Our approach synthesizes high-quality training data by simulating realistic user interactions in live web search environments, coupled with a multi-criteria curation strategy that optimizes the diversity and quality of input and output side. Experiments on five benchmarks across diverse domains demonstrate that SFT on only 871 curated samples yields significant improvements over RL-based baselines. Our work establishes SFT as a viable pathway by systematically addressing the data-scarce bottleneck, offering practical insights for efficient deep search systems. Our code is available at https://github.com/RUCAIBox/SimpleDeepSearcher.

Modern end-to-end autonomous driving systems suffer from a critical limitation: their planners lack mechanisms to enforce temporal consistency between predicted trajectories and evolving scene dynamics. This absence of self-supervision allows early prediction errors to compound catastrophically over time. We introduce Echo Planning, a novel self-correcting framework that establishes a closed-loop Current - Future - Current (CFC) cycle to harmonize trajectory prediction with scene coherence. Our key insight is that plausible future trajectories must be bi-directionally consistent, ie, not only generated from current observations but also capable of reconstructing them. The CFC mechanism first predicts future trajectories from the Bird's-Eye-View (BEV) scene representation, then inversely maps these trajectories back to estimate the current BEV state. By enforcing consistency between the original and reconstructed BEV representations through a cycle loss, the framework intrinsically penalizes physically implausible or misaligned trajectories. Experiments on nuScenes demonstrate state-of-the-art performance, reducing L2 error by 0.04 m and collision rate by 0.12% compared to one-shot planners. Crucially, our method requires no additional supervision, leveraging the CFC cycle as an inductive bias for robust planning. This work offers a deployable solution for safety-critical autonomous systems.

The simulation of N-body systems is a fundamental problem with applications in a wide range of fields, such as molecular dynamics, biochemistry, and pedestrian dynamics. Machine learning has become an invaluable tool for scaling physics-based simulators and developing models directly from experimental data. In particular, recent advances based on deep generative modeling and geometric deep learning have enabled probabilistic simulation by modeling complex distributions over trajectories while respecting the permutation symmetry that is fundamental to N-body systems. However, to generate realistic trajectories, existing methods must learn complex transformations starting from uninformed noise and do not allow for the exploitation of domain-informed priors. In this work, we propose STFlow to address this limitation. By leveraging flow matching and data-dependent couplings, STFlow facilitates physics-informed simulation of geometric trajectories without sacrificing model expressivity or scalability. Our evaluation on N-body dynamical systems, molecular dynamics, and pedestrian dynamics benchmarks shows that STFlow produces significantly lower prediction errors while enabling more efficient inference, highlighting the benefits of employing physics-informed prior distributions in probabilistic geometric trajectory modeling.

In this work, we propose an optimization-based trajectory planner for tractor-trailer vehicles on curvy roads. The lack of analytical expression for the trailer's errors to the center line pose a great challenge to the trajectory planning for tractor-trailer vehicles. To address this issue, we first use geometric representations to characterize the lateral and orientation errors in Cartesian frame, where the errors would serve as the components of the cost function and the road edge constraints within our optimization process. Next, we generate a coarse trajectory to warm-start the subsequent optimization problems. On the other hand, to achieve a good approximation of the continuous-time kinematics, optimization-based methods usually discretize the kinematics with a large sampling number. This leads to an increase in the number of the variables and constraints, thus making the optimization problem difficult to solve. To address this issue, we design a Progressively Increasing Sampling Number Optimization (PISNO) framework. More specifically, we first find a nearly feasible trajectory with a small sampling number to warm-start the optimization process. Then, the sampling number is progressively increased, and the corresponding intermediate Optimal Control Problem (OCP) is solved in each iteration. Next, we further resample the obtained solution into a finer sampling period, and then use it to warm-start the intermediate OCP in next iteration. This process is repeated until reaching a threshold sampling number. Simulation and experiment results show the proposed method exhibits a good performance and less computational consumption over the benchmarks.

In planning, stitching is an ability of algorithms to piece together sub-trajectories of data they are trained on to generate new and diverse behaviours. While stitching is historically a strength of offline reinforcement learning, recent generative behavioural cloning (BC) methods have also shown proficiency at stitching. However, the main factors behind this are poorly understood, hindering the development of new algorithms that can reliably stitch. Focusing on diffusion planners trained via BC, we find two properties are needed to compose: \emph{positional equivariance} and \emph{local receptiveness}. We use these two properties to explain architecture, data, and inference choices in existing generative BC methods based on diffusion planning, including replanning frequency, data augmentation, and data scaling. Experimental comparisions show that (1) while locality is more important than positional equivariance in creating a diffusion planner capable of composition, both are crucial (2) enabling these properties through relatively simple architecture choices can be competitive with more computationally expensive methods such as replanning or scaling data, and (3) simple inpainting-based guidance can guide architecturally compositional models to enable generalization in goal-conditioned settings.

We present a hierarchical policy-learning framework that enables a legged humanoid to cooperatively carry extended loads with a human partner using only haptic cues for intent inference. At the upper tier, a lightweight behavior-cloning network consumes six-axis force/torque streams from dual wrist-mounted sensors and outputs whole-body planar velocity commands that capture the leader's applied forces. At the lower tier, a deep-reinforcement-learning policy, trained under randomized payloads (0-3 kg) and friction conditions in Isaac Gym and validated in MuJoCo and on a real Unitree G1, maps these high-level twists to stable, under-load joint trajectories. By decoupling intent interpretation (force -> velocity) from legged locomotion (velocity -> joints), our method combines intuitive responsiveness to human inputs with robust, load-adaptive walking. We collect training data without motion-capture or markers, only synchronized RGB video and F/T readings, employing SAM2 and WHAM to extract 3D human pose and velocity. In real-world trials, our humanoid achieves cooperative carry-and-move performance (completion time, trajectory deviation, velocity synchrony, and follower-force) on par with a blindfolded human-follower baseline. This work is the first to demonstrate learned haptic guidance fused with full-body legged control for fluid human-humanoid co-manipulation. Code and videos are available on the H2-COMPACT website.

Code and videos available at https://h2compact.github.io/h2compact/

The widespread adoption of mobile devices and data collection technologies has led to an exponential increase in trajectory data, presenting significant challenges in spatio-temporal data mining, particularly for efficient and accurate trajectory retrieval. However, existing methods for trajectory retrieval face notable limitations, including inefficiencies in large-scale data, lack of support for condition-based queries, and reliance on trajectory similarity measures. To address the above challenges, we propose OmniTraj, a generalized and flexible omni-semantic trajectory retrieval framework that integrates four complementary modalities or semantics -- raw trajectories, topology, road segments, and regions -- into a unified system. Unlike traditional approaches that are limited to computing and processing trajectories as a single modality, OmniTraj designs dedicated encoders for each modality, which are embedded and fused into a shared representation space. This design enables OmniTraj to support accurate and flexible queries based on any individual modality or combination thereof, overcoming the rigidity of traditional similarity-based methods. Extensive experiments on two real-world datasets demonstrate the effectiveness of OmniTraj in handling large-scale data, providing flexible, multi-modality queries, and supporting downstream tasks and applications.

Accepted as a full paper by KDD'25 - Research Track

As non-dispatchable renewable power units become prominent in electric power grids, demand-side flexibility appears as a key element of future power systems' operation. Power and energy bounds are intuitive metrics to describe the flexibility of energy-constrained loads. However, to be used in operation, any power consumption trajectory fulfilling the power and energy bounds must necessarily fulfill the load's constraints. In this paper, we demonstrate that energy bounds defined as the minimum and maximum energy consumption potential of a load with state-dependent losses are Trajectory-Dependent (TD), i.e., for any energy value in the bounds a feasible power trajectory exists, but not all power trajectories enclosed in the energy envelopes satisfy the load's constraints. To guarantee the satisfaction of load constraints for all trajectories, we define Trajectory-Independent (TI) energy bounds. We present TI envelope formulations for individual loads, as well as physically coupled loads and assess the proposed formulations in a building heating system, a system with state-dependent losses. We find that using a TD envelope as energy bounds in operation may yield room temperature up to 3.8{\deg}C higher and 3.4{\deg}C lower than admissible. Overall, poorly insulated buildings observe a TI energy envelope that differs significantly from their TD envelope.

Deploying machine learning models in resource-constrained environments, such as edge devices or rapid prototyping scenarios, increasingly demands distillation of large datasets into significantly smaller yet informative synthetic datasets. Current dataset distillation techniques, particularly Trajectory Matching methods, optimize synthetic data so that the model's training trajectory on synthetic samples mirrors that on real data. While demonstrating efficacy on medium-scale synthetic datasets, these methods fail to adequately preserve semantic richness under extreme sample scarcity. To address this limitation, we propose a novel dataset distillation method integrating contrastive learning during image synthesis. By explicitly maximizing instance-level feature discrimination, our approach produces more informative and diverse synthetic samples, even when dataset sizes are significantly constrained. Experimental results demonstrate that incorporating contrastive learning substantially enhances the performance of models trained on very small-scale synthetic datasets. This integration not only guides more effective feature representation but also significantly improves the visual fidelity of the synthesized images. Experimental results demonstrate that our method achieves notable performance improvements over existing distillation techniques, especially in scenarios with extremely limited synthetic data.

Diffusion trajectory distillation methods aim to accelerate sampling in diffusion models, which produce high-quality outputs but suffer from slow sampling speeds. These methods train a student model to approximate the multi-step denoising process of a pretrained teacher model in a single step, enabling one-shot generation. However, theoretical insights into the trade-off between different distillation strategies and generative quality remain limited, complicating their optimization and selection. In this work, we take a first step toward addressing this gap. Specifically, we reinterpret trajectory distillation as an operator merging problem in the linear regime, where each step of the teacher model is represented as a linear operator acting on noisy data. These operators admit a clear geometric interpretation as projections and rescalings corresponding to the noise schedule. During merging, signal shrinkage occurs as a convex combination of operators, arising from both discretization and limited optimization time of the student model. We propose a dynamic programming algorithm to compute the optimal merging strategy that maximally preserves signal fidelity. Additionally, we demonstrate the existence of a sharp phase transition in the optimal strategy, governed by data covariance structures. Our findings enhance the theoretical understanding of diffusion trajectory distillation and offer practical insights for improving distillation strategies.

Swarm robotic trajectory planning faces challenges in computational efficiency, scalability, and safety, particularly in complex, obstacle-dense environments. To address these issues, we propose SwarmDiff, a hierarchical and scalable generative framework for swarm robots. We model the swarm's macroscopic state using Probability Density Functions (PDFs) and leverage conditional diffusion models to generate risk-aware macroscopic trajectory distributions, which then guide the generation of individual robot trajectories at the microscopic level. To ensure a balance between the swarm's optimal transportation and risk awareness, we integrate Wasserstein metrics and Conditional Value at Risk (CVaR). Additionally, we introduce a Diffusion Transformer (DiT) to improve sampling efficiency and generation quality by capturing long-range dependencies. Extensive simulations and real-world experiments demonstrate that SwarmDiff outperforms existing methods in computational efficiency, trajectory validity, and scalability, making it a reliable solution for swarm robotic trajectory planning.

Training machine learning models inherently involves a resource-intensive and noisy iterative learning procedure that allows epoch-wise monitoring of the model performance. However, the insights gained from the iterative learning procedure typically remain underutilized in multi-objective hyperparameter optimization scenarios. Despite the limited research in this area, existing methods commonly identify the trade-offs only at the end of model training, overlooking the fact that trade-offs can emerge at earlier epochs in cases such as overfitting. To bridge this gap, we propose an enhanced multi-objective hyperparameter optimization problem that treats the number of training epochs as a decision variable, rather than merely an auxiliary parameter, to account for trade-offs at an earlier training stage. To solve this problem and accommodate its iterative learning, we then present a trajectory-based multi-objective Bayesian optimization algorithm characterized by two features: 1) a novel acquisition function that captures the improvement along the predictive trajectory of model performances over epochs for any hyperparameter setting and 2) a multi-objective early stopping mechanism that determines when to terminate the training to maximize epoch efficiency. Experiments on synthetic simulations and hyperparameter tuning benchmarks demonstrate that our algorithm can effectively identify the desirable trade-offs while improving tuning efficiency.

Deploying learned control policies in real-world environments poses a fundamental challenge. When system dynamics change unexpectedly, performance degrades until models are retrained on new data. We introduce Reflexive World Models (RWM), a dual control framework that uses world model predictions as implicit reference trajectories for rapid adaptation. Our method separates the control problem into long-term reward maximization through reinforcement learning and robust motor execution through rapid latent control. This dual architecture achieves significantly faster adaptation with low online computational cost compared to model-based RL baselines, while maintaining near-optimal performance. The approach combines the benefits of flexible policy learning through reinforcement learning with rapid error correction capabilities, providing a principled approach to maintaining performance in high-dimensional continuous control tasks under varying dynamics.

Linear trajectory models provide mathematical advantages to autonomous driving applications such as motion prediction. However, linear models' expressive power and bias for real-world trajectories have not been thoroughly analyzed. We present an in-depth empirical analysis of the trade-off between model complexity and fit error in modelling object trajectories. We analyze vehicle, cyclist, and pedestrian trajectories. Our methodology estimates observation noise and prior distributions over model parameters from several large-scale datasets. Incorporating these priors can then regularize prediction models. Our results show that linear models do represent real-world trajectories with high fidelity at very moderate model complexity. This suggests the feasibility of using linear trajectory models in future motion prediction systems with inherent mathematical advantages.

A recently proposed method enables efficient estimation of the KL divergence between language models, including models with different architectures, by assigning coordinates based on log-likelihood vectors. To better understand the behavior of this metric, we systematically evaluate KL divergence across a wide range of conditions using publicly available language models. Our analysis covers comparisons between pretraining checkpoints, fine-tuned and base models, and layers via the logit lens. We find that trajectories of language models, as measured by KL divergence, exhibit a spiral structure during pretraining and thread-like progressions across layers. Furthermore, we show that, in terms of diffusion exponents, model trajectories in the log-likelihood space are more constrained than those in weight space.

Policy-based methods currently dominate reinforcement learning (RL) pipelines for large language model (LLM) reasoning, leaving value-based approaches largely unexplored. We revisit the classical paradigm of Bellman Residual Minimization and introduce Trajectory Bellman Residual Minimization (TBRM), an algorithm that naturally adapts this idea to LLMs, yielding a simple yet effective off-policy algorithm that optimizes a single trajectory-level Bellman objective using the model's own logits as $Q$-values. TBRM removes the need for critics, importance-sampling ratios, or clipping, and operates with only one rollout per prompt. We prove convergence to the near-optimal KL-regularized policy from arbitrary off-policy data via an improved change-of-trajectory-measure analysis. Experiments on standard mathematical-reasoning benchmarks show that TBRM consistently outperforms policy-based baselines, like PPO and GRPO, with comparable or lower computational and memory overhead. Our results indicate that value-based RL might be a principled and efficient alternative for enhancing reasoning capabilities in LLMs.

The driving risk field is applicable to more complex driving scenarios, providing new approaches for safety decision-making and active vehicle control in intricate environments. However, existing research often overlooks the driving risk field and fails to consider the impact of risk distribution within drivable areas on trajectory planning, which poses challenges for enhancing safety. This paper proposes a trajectory planning method for intelligent vehicles based on the risk reachable set to further improve the safety of trajectory planning. First, we construct the reachable set incorporating the driving risk field to more accurately assess and avoid potential risks in drivable areas. Then, the initial trajectory is generated based on safe reinforcement learning and projected onto the reachable set. Finally, we introduce a trajectory planning method based on a constrained iterative quadratic regulator to optimize the initial solution, ensuring that the planned trajectory achieves optimal comfort, safety, and efficiency. We conduct simulation tests of trajectory planning in high-speed lane-changing scenarios. The results indicate that the proposed method can guarantee trajectory comfort and driving efficiency, with the generated trajectory situated outside high-risk boundaries, thereby ensuring vehicle safety during operation.

We sincerely request the withdrawal of this paper. After further research and review, we have found that certain parts of the content contain uncertainties and are not sufficient to support the conclusions previously drawn. To avoid any potential misunderstanding or misguidance to the research community, we have decided to voluntarily withdraw the manuscript

We introduce a unified approach to forecast the dynamics of human keypoints along with the motion trajectory based on a short sequence of input poses. While many studies address either full-body pose prediction or motion trajectory prediction, only a few attempt to merge them. We propose a motion transformation technique to simultaneously predict full-body pose and trajectory key-points in a global coordinate frame. We utilize an off-the-shelf 3D human pose estimation module, a graph attention network to encode the skeleton structure, and a compact, non-autoregressive transformer suitable for real-time motion prediction for human-robot interaction and human-aware navigation. We introduce a human navigation dataset ``DARKO'' with specific focus on navigational activities that are relevant for human-aware mobile robot navigation. We perform extensive evaluation on Human3.6M, CMU-Mocap, and our DARKO dataset. In comparison to prior work, we show that our approach is compact, real-time, and accurate in predicting human navigation motion across all datasets. Result animations, our dataset, and code will be available at https://nisarganc.github.io/UPTor-page/

Project page: https://nisarganc.github.io/UPTor-page/

In real-world applications, GPS trajectories often suffer from low sampling rates, with large and irregular intervals between consecutive GPS points. This sparse characteristic presents challenges for their direct use in GPS-based systems. This paper addresses the task of map-constrained trajectory recovery, aiming to enhance trajectory sampling rates of GPS trajectories. Previous studies commonly adopt a sequence-to-sequence framework, where an encoder captures the trajectory patterns and a decoder reconstructs the target trajectory. Within this framework, effectively representing the road network and extracting relevant trajectory features are crucial for overall performance. Despite advancements in these models, they fail to fully leverage the complex spatio-temporal dynamics present in both the trajectory and the road network. To overcome these limitations, we categorize the spatio-temporal dynamics of trajectory data into two distinct aspects: spatial-temporal traffic dynamics and trajectory dynamics. Furthermore, We propose TedTrajRec, a novel method for trajectory recovery. To capture spatio-temporal traffic dynamics, we introduce PD-GNN, which models periodic patterns and learns topologically aware dynamics concurrently for each road segment. For spatio-temporal trajectory dynamics, we present TedFormer, a time-aware Transformer that incorporates temporal dynamics for each GPS location by integrating closed-form neural ordinary differential equations into the attention mechanism. This allows TedFormer to effectively handle irregularly sampled data. Extensive experiments on three real-world datasets demonstrate the superior performance of TedTrajRec. The code is publicly available at https://github.com/ysygMhdxw/TEDTrajRec/.

Accepted as a journal paper in IEEE Transactions on Intelligent Transportation Systems (T-ITS)

To efficiently adapt large models or to train generative models of neural representations, Hypernetworks have drawn interest. While hypernetworks work well, training them is cumbersome, and often requires ground truth optimized weights for each sample. However, obtaining each of these weights is a training problem of its own-one needs to train, e.g., adaptation weights or even an entire neural field for hypernetworks to regress to. In this work, we propose a method to train hypernetworks, without the need for any per-sample ground truth. Our key idea is to learn a Hypernetwork Field and estimate the entire trajectory of network weight training instead of simply its converged state. In other words, we introduce an additional input to the Hypernetwork, the convergence state, which then makes it act as a neural field that models the entire convergence pathway of a task network. A critical benefit in doing so is that the gradient of the estimated weights at any convergence state must then match the gradients of the original task -- this constraint alone is sufficient to train the Hypernetwork Field. We demonstrate the effectiveness of our method through the task of personalized image generation and 3D shape reconstruction from images and point clouds, demonstrating competitive results without any per-sample ground truth.

We propose RoPECraft, a training-free video motion transfer method for diffusion transformers that operates solely by modifying their rotary positional embeddings (RoPE). We first extract dense optical flow from a reference video, and utilize the resulting motion offsets to warp the complex-exponential tensors of RoPE, effectively encoding motion into the generation process. These embeddings are then further optimized during denoising time steps via trajectory alignment between the predicted and target velocities using a flow-matching objective. To keep the output faithful to the text prompt and prevent duplicate generations, we incorporate a regularization term based on the phase components of the reference video's Fourier transform, projecting the phase angles onto a smooth manifold to suppress high-frequency artifacts. Experiments on benchmarks reveal that RoPECraft outperforms all recently published methods, both qualitatively and quantitatively.

https://berkegokmen1.github.io/RoPECraft/

We introduce DreamGen, a simple yet highly effective 4-stage pipeline for training robot policies that generalize across behaviors and environments through neural trajectories - synthetic robot data generated from video world models. DreamGen leverages state-of-the-art image-to-video generative models, adapting them to the target robot embodiment to produce photorealistic synthetic videos of familiar or novel tasks in diverse environments. Since these models generate only videos, we recover pseudo-action sequences using either a latent action model or an inverse-dynamics model (IDM). Despite its simplicity, DreamGen unlocks strong behavior and environment generalization: a humanoid robot can perform 22 new behaviors in both seen and unseen environments, while requiring teleoperation data from only a single pick-and-place task in one environment. To evaluate the pipeline systematically, we introduce DreamGen Bench, a video generation benchmark that shows a strong correlation between benchmark performance and downstream policy success. Our work establishes a promising new axis for scaling robot learning well beyond manual data collection.

See website for videos: https://research.nvidia.com/labs/gear/dreamgen

Vehicle GPS trajectories provide valuable movement information that supports various downstream tasks and applications. A desirable trajectory learning model should be able to transfer across regions and tasks without retraining, avoiding the need to maintain multiple specialized models and subpar performance with limited training data. However, each region has its unique spatial features and contexts, which are reflected in vehicle movement patterns and difficult to generalize. Additionally, transferring across different tasks faces technical challenges due to the varying input-output structures required for each task. Existing efforts towards transferability primarily involve learning embedding vectors for trajectories, which perform poorly in region transfer and require retraining of prediction modules for task transfer. To address these challenges, we propose TransferTraj, a vehicle GPS trajectory learning model that excels in both region and task transferability. For region transferability, we introduce RTTE as the main learnable module within TransferTraj. It integrates spatial, temporal, POI, and road network modalities of trajectories to effectively manage variations in spatial context distribution across regions. It also introduces a TRIE module for incorporating relative information of spatial features and a spatial context MoE module for handling movement patterns in diverse contexts. For task transferability, we propose a task-transferable input-output scheme that unifies the input-output structure of different tasks into the masking and recovery of modalities and trajectory points. This approach allows TransferTraj to be pre-trained once and transferred to different tasks without retraining. Extensive experiments on three real-world vehicle trajectory datasets under task transfer, zero-shot, and few-shot region transfer, validating TransferTraj's effectiveness.

This study presents a dynamic safety margin-based reinforcement learning framework for local motion planning in dynamic and uncertain environments. The proposed planner integrates real-time trajectory optimization with adaptive gap analysis, enabling effective feasibility assessment under partial observability constraints. To address safety-critical computations in unknown scenarios, an enhanced online learning mechanism is introduced, which dynamically corrects spatial trajectories by forming dynamic safety margins while maintaining control invariance. Extensive evaluations, including ablation studies and comparisons with state-of-the-art algorithms, demonstrate superior success rates and computational efficiency. The framework's effectiveness is further validated on both simulated and physical robotic platforms.

Human trajectory data, which plays a crucial role in various applications such as crowd management and epidemic prevention, is challenging to obtain due to practical constraints and privacy concerns. In this context, synthetic human trajectory data is generated to simulate as close as possible to real-world human trajectories, often under summary statistics and distributional similarities. However, these similarities oversimplify complex human mobility patterns (a.k.a. ``Datasaurus''), resulting in intrinsic biases in both generative model design and benchmarks of the generated trajectories. Against this background, we propose MIRAGE, a huMan-Imitative tRAjectory GenErative model designed as a neural Temporal Point Process integrating an Exploration and Preferential Return model. It imitates the human decision-making process in trajectory generation, rather than fitting any specific statistical distributions as traditional methods do, thus avoiding the Datasaurus issue. We also propose a comprehensive task-based evaluation protocol beyond Datasaurus to systematically benchmark trajectory generative models on four typical downstream tasks, integrating multiple techniques and evaluation metrics for each task, to assess the ultimate utility of the generated trajectories. We conduct a thorough evaluation of MIRAGE on three real-world user trajectory datasets against a sizeable collection of baselines. Results show that compared to the best baselines, MIRAGE-generated trajectory data not only achieves the best statistical and distributional similarities with 59.0-67.7% improvement, but also yields the best performance in the task-based evaluation with 10.9-33.4% improvement. A series of ablation studies also validate the key design choices of MIRAGE.

Understanding human mobility through Point-of-Interest (POI) recommendation is increasingly important for applications such as urban planning, personalized services, and generative agent simulation. However, progress in this field is hindered by two key challenges: the over-reliance on older datasets from 2012-2013 and the lack of reproducible, city-level check-in datasets that reflect diverse global regions. To address these gaps, we present Massive-STEPS (Massive Semantic Trajectories for Understanding POI Check-ins), a large-scale, publicly available benchmark dataset built upon the Semantic Trails dataset and enriched with semantic POI metadata. Massive-STEPS spans 12 geographically and culturally diverse cities and features more recent (2017-2018) and longer-duration (24 months) check-in data than prior datasets. We benchmarked a wide range of POI recommendation models on Massive-STEPS using both supervised and zero-shot approaches, and evaluated their performance across multiple urban contexts. By releasing Massive-STEPS, we aim to facilitate reproducible and equitable research in human mobility and POI recommendation. The dataset and benchmarking code are available at: https://github.com/cruiseresearchgroup/Massive-STEPS

This paper introduces DYNUS, an uncertainty-aware trajectory planner designed for dynamic unknown environments. Operating in such settings presents many challenges -- most notably, because the agent cannot predict the ground-truth future paths of obstacles, a previously planned trajectory can become unsafe at any moment, requiring rapid replanning to avoid collisions. Recently developed planners have used soft-constraint approaches to achieve the necessary fast computation times; however, these methods do not guarantee collision-free paths even with static obstacles. In contrast, hard-constraint methods ensure collision-free safety, but typically have longer computation times. To address these issues, we propose three key contributions. First, the DYNUS Global Planner (DGP) and Temporal Safe Corridor Generation operate in spatio-temporal space and handle both static and dynamic obstacles in the 3D environment. Second, the Safe Planning Framework leverages a combination of exploratory, safe, and contingency trajectories to flexibly re-route when potential future collisions with dynamic obstacles are detected. Finally, the Fast Hard-Constraint Local Trajectory Formulation uses a variable elimination approach to reduce the problem size and enable faster computation by pre-computing dependencies between free and dependent variables while still ensuring collision-free trajectories. We evaluated DYNUS in a variety of simulations, including dense forests, confined office spaces, cave systems, and dynamic environments. Our experiments show that DYNUS achieves a success rate of 100% and travel times that are approximately 25.0% faster than state-of-the-art methods. We also evaluated DYNUS on multiple platforms -- a quadrotor, a wheeled robot, and a quadruped -- in both simulation and hardware experiments.

20 pages, 30 figures, Under review at IEEE Transactions on Robotics

Remote tracking systems play a critical role in applications such as IoT, monitoring, surveillance and healthcare. In such systems, maintaining both real-time state awareness (for online decision making) and accurate reconstruction of historical trajectories (for offline post-processing) are essential. While the Age of Information (AoI) metric has been extensively studied as a measure of freshness, it does not capture the accuracy with which past trajectories can be reconstructed. In this work, we investigate reconstruction error as a complementary metric to AoI, addressing the trade-off between timely updates and historical accuracy. Specifically, we consider three policies, each prioritizing different aspects of information management: Keep-Old, Keep-Fresh, and our proposed Inter-arrival-Aware dropping policy. We compare these policies in terms of impact on both AoI and reconstruction error in a remote tracking system with a finite buffer. Through theoretical analysis and numerical simulations of queueing behavior, we demonstrate that while the Keep-Fresh policy minimizes AoI, it does not necessarily minimize reconstruction error. In contrast, our proposed Inter-arrival-Aware dropping policy dynamically adjusts packet retention decisions based on generation times, achieving a balance between AoI and reconstruction error. Our results provide key insights into the design of efficient buffer management policies for resource-constrained IoT networks.

This paper proposes an advanced hybrid optimization (GMPA) algorithm to effectively address the inherent limitations of the Grey Wolf Optimizer (GWO) when applied to complex optimization scenarios. Specifically, GMPA integrates essential features from the Marine Predators Algorithm (MPA) into the GWO framework, enabling superior performance through enhanced exploration and exploitation balance. The evaluation utilizes the GTOPX benchmark dataset from the European Space Agency (ESA), encompassing highly complex interplanetary trajectory optimization problems characterized by pronounced nonlinearity and multiple conflicting objectives reflective of real-world aerospace scenarios. Central to GMPA's methodology is an elite matrix, borrowed from MPA, designed to preserve and refine high-quality solutions iteratively, thereby promoting solution diversity and minimizing premature convergence. Furthermore, GMPA incorporates a three-phase position updating mechanism combined with L'evy flights and Brownian motion to significantly bolster exploration capabilities, effectively mitigating the risk of stagnation in local optima. GMPA dynamically retains historical information on promising search areas, leveraging the memory storage features intrinsic to MPA, facilitating targeted exploitation and refinement. Empirical evaluations demonstrate GMPA's superior effectiveness compared to traditional GWO and other advanced metaheuristic algorithms, achieving markedly improved convergence rates and solution quality across GTOPX benchmarks. Consequently, GMPA emerges as a robust, efficient, and adaptive optimization approach particularly suitable for high-dimensional and complex aerospace trajectory optimization, offering significant insights and practical advancements in hybrid metaheuristic optimization techniques.

Electric vehicle (EV) charging infrastructure is crucial for advancing EV adoption, managing charging loads, and ensuring equitable transportation electrification. However, there remains a notable gap in comprehensive accessibility metrics that integrate the mobility of the users. This study introduces a novel accessibility metric, termed Trajectory-Integrated Public EVCS Accessibility (TI-acs), and uses it to assess public electric vehicle charging station (EVCS) accessibility for approximately 6 million residents in the San Francisco Bay Area based on detailed individual trajectory data in one week. Unlike conventional home-based metrics, TI-acs incorporates the accessibility of EVCS along individuals' travel trajectories, bringing insights on more public charging contexts, including public charging near workplaces and charging during grid off-peak periods. As of June 2024, given the current public EVCS network, Bay Area residents have, on average, 7.5 hours and 5.2 hours of access per day during which their stay locations are within 1 km (i.e. 10-12 min walking) of a public L2 and DCFC charging port, respectively. Over the past decade, TI-acs has steadily increased from the rapid expansion of the EV market and charging infrastructure. However, spatial disparities remain significant, as reflected in Gini indices of 0.38 (L2) and 0.44 (DCFC) across census tracts. Additionally, our analysis reveals racial disparities in TI-acs, driven not only by variations in charging infrastructure near residential areas but also by differences in their mobility patterns.

Multi-agent trajectory prediction at signalized intersections is crucial for developing efficient intelligent transportation systems and safe autonomous driving systems. Due to the complexity of intersection scenarios and the limitations of single-vehicle perception, the performance of vehicle-centric prediction methods has reached a plateau. In this paper, we introduce an Infrastructure-to-Everything (I2X) collaborative prediction scheme. In this scheme, roadside units (RSUs) independently forecast the future trajectories of all vehicles and transmit these predictions unidirectionally to subscribing vehicles. Building on this scheme, we propose I2XTraj, a dedicated infrastructure-based trajectory prediction model. I2XTraj leverages real-time traffic signal states, prior maneuver strategy knowledge, and multi-agent interactions to generate accurate, joint multi-modal trajectory prediction. First, a continuous signal-informed mechanism is proposed to adaptively process real-time traffic signals to guide trajectory proposal generation under varied intersection configurations. Second, a driving strategy awareness mechanism estimates the joint distribution of maneuver strategies by integrating spatial priors of intersection areas with dynamic vehicle states, enabling coverage of the full set of feasible maneuvers. Third, a spatial-temporal-mode attention network models multi-agent interactions to refine and adjust joint trajectory outputs.Finally, I2XTraj is evaluated on two real-world datasets of signalized intersections, the V2X-Seq and the SinD drone dataset. In both single-infrastructure and online collaborative scenarios, our model outperforms state-of-the-art methods by over 30% on V2X-Seq and 15% on SinD, demonstrating strong generalizability and robustness.

Successful human-robot collaboration depends on cohesive communication and a precise understanding of the robot's abilities, goals, and constraints. While robotic manipulators offer high precision, versatility, and productivity, they exhibit expressionless and monotonous motions that conceal the robot's intention, resulting in a lack of efficiency and transparency with humans. In this work, we use Laban notation, a dance annotation language, to enable robotic manipulators to generate trajectories with functional expressivity, where the robot uses nonverbal cues to communicate its abilities and the likelihood of succeeding at its task. We achieve this by introducing two novel variants of Hesitant expressive motion (Spoke-Like and Arc-Like). We also enhance the emotional expressivity of four existing emotive trajectories (Happy, Sad, Shy, and Angry) by augmenting Laban Effort usage with Laban Shape. The functionally expressive motions are validated via a human-subjects study, where participants equate both variants of Hesitant motion with reduced robot competency. The enhanced emotive trajectories are shown to be viewed as distinct emotions using the Valence-Arousal-Dominance (VAD) spectrum, corroborating the usage of Laban Shape.

Under review for the 2025 IEEE RO-MAN Conference

We derive a finite-sample probabilistic bound on the parameter estimation error of a system identification algorithm for Linear Switched Systems. The algorithm estimates Markov parameters from a single trajectory and applies a variant of the Ho-Kalman algorithm to recover the system matrices. Our bound guarantees statistical consistency under the assumption that the true system exhibits quadratic stability. The proof leverages the theory of weakly dependent processes. To the best of our knowledge, this is the first finite-sample bound for this algorithm in the single-trajectory setting.

We address the problem of best policy identification in preference-based reinforcement learning (PbRL), where learning occurs from noisy binary preferences over trajectory pairs rather than explicit numerical rewards. This approach is useful for post-training optimization of generative AI models during multi-turn user interactions, where preference feedback is more robust than handcrafted reward models. In this setting, learning is driven by both an offline preference dataset -- collected from a rater of unknown `competence' -- and online data collected with pure exploration. Since offline datasets may exhibit out-of-distribution (OOD) biases, principled online data collection is necessary. To address this, we propose Posterior Sampling for Preference Learning ($\mathsf{PSPL}$), a novel algorithm inspired by Top-Two Thompson Sampling, that maintains independent posteriors over the true reward model and transition dynamics. We provide the first theoretical guarantees for PbRL in this setting, establishing an upper bound on the simple Bayesian regret of $\mathsf{PSPL}$. Since the exact algorithm can be computationally impractical, we also provide an approximate version that outperforms existing baselines.

We present a multi-modal trajectory generation and selection algorithm for real-world mapless outdoor navigation in human-centered environments. Such environments contain rich features like crosswalks, grass, and curbs, which are easily interpretable by humans, but not by mobile robots. We aim to compute suitable trajectories that (1) satisfy the environment-specific traversability constraints and (2) generate human-like paths while navigating on crosswalks, sidewalks, etc. Our formulation uses a Conditional Variational Autoencoder (CVAE) generative model enhanced with traversability constraints to generate multiple candidate trajectories for global navigation. We develop a visual prompting approach and leverage the Visual Language Model's (VLM) zero-shot ability of semantic understanding and logical reasoning to choose the best trajectory given the contextual information about the task. We evaluate our method in various outdoor scenes with wheeled robots and compare the performance with other global navigation algorithms. In practice, we observe an average improvement of 20.81% in satisfying traversability constraints and 28.51% in terms of human-like navigation in four different outdoor navigation scenarios.

A temporal network -- a collection of snapshots recording the evolution of a network whose links appear and disappear dynamically -- can be interpreted as a trajectory in graph space. In order to characterize the complex dynamics of such trajectory via the tools of time series analysis and signal processing, it is sensible to preprocess the trajectory by embedding it in a low-dimensional Euclidean space. Here we argue that, rather than the topological structure of each network snapshot, the main property of the trajectory that needs to be preserved in the embedding is the relative graph distance between snapshots. This idea naturally leads to dimensionality reduction approaches that explicitly consider relative distances, such as Multidimensional Scaling (MDS) or identifying the distance matrix as a feature matrix in which to perform Principal Component Analysis (PCA). This paper provides a comprehensible methodology that illustrates this approach. Its application to a suite of generative network trajectory models and empirical data certify that nontrivial dynamical properties of the network trajectories are preserved already in their scalar embeddings, what enables the possibility of performing time series analysis in temporal networks.

In this work, we specialize contributions from prior work on data-driven trajectory generation for a quadrotor system with motor saturation constraints. When motors saturate in quadrotor systems, there is an ``uncontrolled drift" of the vehicle that results in a crash. To tackle saturation, we apply a control decomposition and learn a tracking penalty from simulation data consisting of low, medium and high-cost reference trajectories. Our approach reduces crash rates by around $49%$ compared to baselines on aggressive maneuvers in simulation. On the Crazyflie hardware platform, we demonstrate feasibility through experiments that lead to successful flights. Motivated by the growing interest in data-driven methods to quadrotor planning, we provide open-source lightweight code with an easy-to-use abstraction of hardware platforms.

This work proposes a fast heuristic algorithm for the coupled scheduling and trajectory planning of multiple Cartesian robotic arms harvesting fruits. Our method partitions the workspace, assigns fruit-picking sequences to arms, determines tight and feasible fruit-picking schedules and vehicle travel speed, and generates smooth, collision-free arm trajectories. The fruit-picking throughput achieved by the algorithm was assessed using synthetically generated fruit coordinates and a harvester design featuring up to 12 arms. The throughput increased monotonically as more arms were added. Adding more arms when fruit densities were low resulted in diminishing gains because it took longer to travel from one fruit to another. However, when there were enough fruits, the proposed algorithm achieved a linear speedup as the number of arms increased.

This work will be submitted to the IEEE for possible publication

Modelling disease progression in precision medicine requires capturing complex spatio-temporal dynamics while preserving anatomical integrity. Existing methods often struggle with longitudinal dependencies and structural consistency in progressive disorders. To address these limitations, we introduce MambaControl, a novel framework that integrates selective state-space modelling with diffusion processes for high-fidelity prediction of medical image trajectories. To better capture subtle structural changes over time while maintaining anatomical consistency, MambaControl combines Mamba-based long-range modelling with graph-guided anatomical control to more effectively represent anatomical correlations. Furthermore, we introduce Fourier-enhanced spectral graph representations to capture spatial coherence and multiscale detail, enabling MambaControl to achieve state-of-the-art performance in Alzheimer's disease prediction. Quantitative and regional evaluations demonstrate improved progression prediction quality and anatomical fidelity, highlighting its potential for personalised prognosis and clinical decision support.

Typhoon trajectory forecasting is essential for disaster preparedness but remains computationally demanding due to the complexity of atmospheric dynamics and the resource requirements of deep learning models. Quantum-Train (QT), a hybrid quantum-classical framework that leverages quantum neural networks (QNNs) to generate trainable parameters exclusively during training, eliminating the need for quantum hardware at inference time. Building on QT's success across multiple domains, including image classification, reinforcement learning, flood prediction, and large language model (LLM) fine-tuning, we introduce Quantum Parameter Adaptation (QPA) for efficient typhoon forecasting model learning. Integrated with an Attention-based Multi-ConvGRU model, QPA enables parameter-efficient training while maintaining predictive accuracy. This work represents the first application of quantum machine learning (QML) to large-scale typhoon trajectory prediction, offering a scalable and energy-efficient approach to climate modeling. Our results demonstrate that QPA significantly reduces the number of trainable parameters while preserving performance, making high-performance forecasting more accessible and sustainable through hybrid quantum-classical learning.

In recent years, diffusion model has shown its potential across diverse domains from vision generation to language modeling. Transferring its capabilities to modern autonomous driving systems has also emerged as a promising direction.In this work, we propose TransDiffuser, an encoder-decoder based generative trajectory planning model for end-to-end autonomous driving. The encoded scene information serves as the multi-modal conditional input of the denoising decoder. To tackle the mode collapse dilemma in generating high-quality diverse trajectories, we introduce a simple yet effective multi-modal representation decorrelation optimization mechanism during the training process.TransDiffuser achieves PDMS of 94.85 on the NAVSIM benchmark, surpassing previous state-of-the-art methods without any anchor-based prior trajectories.

The Information Bottleneck (IB) method frequently suffers from unstable optimization, characterized by abrupt representation shifts near critical points of the IB trade-off parameter, beta. In this paper, I introduce a novel approach to achieve stable and convex IB optimization through symbolic continuation and entropy-regularized trajectories. I analytically prove convexity and uniqueness of the IB solution path when an entropy regularization term is included, and demonstrate how this stabilizes representation learning across a wide range of \b{eta} values. Additionally, I provide extensive sensitivity analyses around critical points (beta) with statistically robust uncertainty quantification (95% confidence intervals). The open-source implementation, experimental results, and reproducibility framework included in this work offer a clear path for practical deployment and future extension of my proposed method.

23 pages, 11 figures, includes analytical proofs, sensitivity analysis (95% CI), and JAX-based open-source implementation available at: https://github.com/farukalpay/information-bottleneck-beta-optimization

This paper introduces RT-cache, a novel trajectorymemory pipeline that accelerates real-world robot inference by leveraging big-data retrieval and learning from experience. While modern Vision-Language-Action (VLA) models can handle diverse robotic tasks, they often incur high per-step inference costs, resulting in significant latency, sometimes minutes per task. In contrast, RT-cache stores a large-scale Memory of previously successful robot trajectories and retrieves relevant multistep motion snippets, drastically reducing inference overhead. By integrating a Memory Builder with a Trajectory Retrieval, we develop an efficient retrieval process that remains tractable even for extremely large datasets. RT-cache flexibly accumulates real-world experiences and replays them whenever the current scene matches past states, adapting quickly to new or unseen environments with only a few additional samples. Experiments on the Open-X Embodiment Dataset and other real-world data demonstrate that RT-cache completes tasks both faster and more successfully than a baseline lacking retrieval, suggesting a practical, data-driven solution for real-time manipulation.

9 pages, 5 figures. Submitted to an IEEE robotics conference

Imitation learning-based visuomotor policies excel at manipulation tasks but often produce suboptimal action trajectories compared to model-based methods. Directly mapping camera data to actions via neural networks can result in jerky motions and difficulties in meeting critical constraints, compromising safety and robustness in real-world deployment. For tasks that require high robustness or strict adherence to constraints, ensuring trajectory quality is crucial. However, the lack of interpretability in neural networks makes it challenging to generate constraint-compliant actions in a controlled manner. This paper introduces differentiable policy trajectory optimization with generalizability (DiffOG), a learning-based trajectory optimization framework designed to enhance visuomotor policies. By leveraging the proposed differentiable formulation of trajectory optimization with transformer, DiffOG seamlessly integrates policies with a generalizable optimization layer. DiffOG refines action trajectories to be smoother and more constraint-compliant while maintaining alignment with the original demonstration distribution, thus avoiding degradation in policy performance. We evaluated DiffOG across 11 simulated tasks and 2 real-world tasks. The results demonstrate that DiffOG significantly enhances the trajectory quality of visuomotor policies while having minimal impact on policy performance, outperforming trajectory processing baselines such as greedy constraint clipping and penalty-based trajectory optimization. Furthermore, DiffOG achieves superior performance compared to existing constrained visuomotor policy. Please visit the project website for more details: https://zhengtongxu.github.io/diffog-website/.

We introduce SPOT, an object-centric imitation learning framework. The key idea is to capture each task by an object-centric representation, specifically the SE(3) object pose trajectory relative to the target. This approach decouples embodiment actions from sensory inputs, facilitating learning from various demonstration types, including both action-based and action-less human hand demonstrations, as well as cross-embodiment generalization. Additionally, object pose trajectories inherently capture planning constraints from demonstrations without the need for manually-crafted rules. To guide the robot in executing the task, the object trajectory is used to condition a diffusion policy. We systematically evaluate our method on simulation and real-world tasks. In real-world evaluation, using only eight demonstrations shot on an iPhone, our approach completed all tasks while fully complying with task constraints. Project page: https://nvlabs.github.io/object_centric_diffusion

In decentralized multiagent trajectory planners, agents need to communicate and exchange their positions to generate collision-free trajectories. However, due to localization errors/uncertainties, trajectory deconfliction can fail even if trajectories are perfectly shared between agents. To address this issue, we first present PARM and PARM*, perception-aware, decentralized, asynchronous multiagent trajectory planners that enable a team of agents to navigate uncertain environments while deconflicting trajectories and avoiding obstacles using perception information. PARM* differs from PARM as it is less conservative, using more computation to find closer-to-optimal solutions. While these methods achieve state-of-the-art performance, they suffer from high computational costs as they need to solve large optimization problems onboard, making it difficult for agents to replan at high rates. To overcome this challenge, we present our second key contribution, PRIMER, a learning-based planner trained with imitation learning (IL) using PARM* as the expert demonstrator. PRIMER leverages the low computational requirements at deployment of neural networks and achieves a computation speed up to 5500 times faster than optimization-based approaches.

Understanding the complex myocardial architecture is critical for diagnosing and treating heart disease. However, existing methods often struggle to accurately capture this intricate structure from Diffusion Tensor Imaging (DTI) data, particularly due to the lack of ground truth labels and the ambiguous, intertwined nature of fiber trajectories. We present a novel deep learning framework for unsupervised clustering of myocardial fibers, providing a data-driven approach to identifying distinct fiber bundles. We uniquely combine a Bidirectional Long Short-Term Memory network to capture local sequential information along fibers, with a Transformer autoencoder to learn global shape features, with pointwise incorporation of essential anatomical context. Clustering these representations using a density-based algorithm identifies 33 to 62 robust clusters, successfully capturing the subtle distinctions in fiber trajectories with varying levels of granularity. Our framework offers a new, flexible, and quantitative way to analyze myocardial structure, achieving a level of delineation that, to our knowledge, has not been previously achieved, with potential applications in improving surgical planning, characterizing disease-related remodeling, and ultimately, advancing personalized cardiac care.

10 pages, 5 figures. An extended journal manuscript is in preparation

To perform autonomous driving maneuvers, such as parallel or perpendicular parking, a vehicle requires continual speed and steering adjustments to follow a generated path. In consequence, the path's quality is a limiting factor of the vehicle maneuver's performance. While most path planning approaches include finding a collision-free route, optimal trajectory planning involves solving the best transition from initial to final states, minimizing the action over all paths permitted by a kinematic model. Here we propose a novel method based on sequential convex optimization, which permits flexible and efficient optimal trajectory generation. The objective is to achieve the fastest time, shortest distance, and fewest number of path segments to satisfy motion requirements, while avoiding sensor blind-spots. In our approach, vehicle kinematics are represented by a discretized Dubins model. To avoid collisions, each waypoint is constrained by linear inequalities representing closest distance of obstacles to a polygon specifying the vehicle's extent. To promote smooth and valid trajectories, the solved kinematic state and control variables are constrained and regularized by penalty terms in the model's cost function, which enforces physical restrictions including limits for steering angle, acceleration and speed. In this paper, we analyze trajectories obtained for several parking scenarios. Results demonstrate efficient and collision-free motion generated by the proposed technique.

SIAM Conference on Control and Its Applications, July 28-30th, 2025, Montreal, Canada

For effective multi-agent trajectory planning, it is important to consider lightweight communication and its potential asynchrony. This paper presents a distributed trajectory planning algorithm for a quadrotor swarm that operates asynchronously and requires no communication except during the initial planning phase. Moreover, our algorithm guarantees no deadlock under asynchronous updates and absence of communication during flight. To effectively ensure these points, we build two main modules: coordination state updater and trajectory optimizer. The coordination state updater computes waypoints for each agent toward its goal and performs subgoal optimization while considering deadlocks, as well as safety constraints with respect to neighbor agents and obstacles. Then, the trajectory optimizer generates a trajectory that ensures collision avoidance even with the asynchronous planning updates of neighboring agents. We provide a theoretical guarantee of collision avoidance with deadlock resolution and evaluate the effectiveness of our method in complex simulation environments, including random forests and narrow-gap mazes. Additionally, to reduce the total mission time, we design a faster coordination state update using lightweight communication. Lastly, our approach is validated through extensive simulations and real-world experiments with cluttered environment scenarios.

Masked video modeling~(MVM) has emerged as a highly effective pre-training strategy for visual foundation models, whereby the model reconstructs masked spatiotemporal tokens using information from visible tokens. However, a key challenge in such approaches lies in selecting an appropriate masking strategy. Previous studies have explored predefined masking techniques, including random and tube-based masking, as well as approaches that leverage key motion priors, optical flow and semantic cues from externally pre-trained models. In this work, we introduce a novel and generalizable Trajectory-Aware Adaptive Token Sampler (TATS), which models the motion dynamics of tokens and can be seamlessly integrated into the masked autoencoder (MAE) framework to select motion-centric tokens in videos. Additionally, we propose a unified training strategy that enables joint optimization of both MAE and TATS from scratch using Proximal Policy Optimization (PPO). We show that our model allows for aggressive masking without compromising performance on the downstream task of action recognition while also ensuring that the pre-training remains memory efficient. Extensive experiments of the proposed approach across four benchmarks, including Something-Something v2, Kinetics-400, UCF101, and HMDB51, demonstrate the effectiveness, transferability, generalization, and efficiency of our work compared to other state-of-the-art methods.

3D Gaussian Splatting (3DGS) has recently gained popularity as a faster alternative to Neural Radiance Fields (NeRFs) in 3D reconstruction and view synthesis methods. Leveraging the spatial information encoded in 3DGS, this work proposes FOCI (Field Overlap Collision Integral), an algorithm that is able to optimize trajectories directly on the Gaussians themselves. FOCI leverages a novel and interpretable collision formulation for 3DGS using the notion of the overlap integral between Gaussians. Contrary to other approaches, which represent the robot with conservative bounding boxes that underestimate the traversability of the environment, we propose to represent the environment and the robot as Gaussian Splats. This not only has desirable computational properties, but also allows for orientation-aware planning, allowing the robot to pass through very tight and narrow spaces. We extensively test our algorithm in both synthetic and real Gaussian Splats, showcasing that collision-free trajectories for the ANYmal legged robot that can be computed in a few seconds, even with hundreds of thousands of Gaussians making up the environment. The project page and code are available at https://rffr.leggedrobotics.com/works/foci/

7 pages, 8 figures, Mario Gomez Andreu and Maximum Wilder-Smith contributed equally

Vehicle movement is frequently captured in the form of GPS trajectories, i.e., sequences of timestamped GPS locations. Such data is widely used for various tasks such as travel-time estimation, trajectory recovery, and trajectory prediction. A universal vehicle trajectory model could be applied to different tasks, removing the need to maintain multiple specialized models, thereby reducing computational and storage costs. However, creating such a model is challenging when the integrity of trajectory features is compromised, i.e., in scenarios where only partial features are available or the trajectories are sparse. To address these challenges, we propose the Universal Vehicle Trajectory Model (UVTM), which can effectively adapt to different tasks without excessive retraining. UVTM incorporates two specialized designs. First, it divides trajectory features into three distinct domains. Each domain can be masked and generated independently to accommodate tasks with only partially available features. Second, UVTM is pre-trained by reconstructing dense, feature-complete trajectories from sparse, feature-incomplete counterparts, enabling strong performance even when the integrity of trajectory features is compromised. Experiments involving four representative trajectory-related tasks on three real-world vehicle trajectory datasets provide insight into the performance of UVTM and offer evidence that it is capable of meeting its objectives.

Indoor positioning systems (IPSs) are increasingly vital for location-based services in complex multi-storey environments. This study proposes a novel graph-based approach for floor separation using Wi-Fi fingerprint trajectories, addressing the challenge of vertical localization in indoor settings. We construct a graph where nodes represent Wi-Fi fingerprints, and edges are weighted by signal similarity and contextual transitions. Node2Vec is employed to generate low-dimensional embeddings, which are subsequently clustered using K-means to identify distinct floors. Evaluated on the Huawei University Challenge 2021 dataset, our method outperforms traditional community detection algorithms, achieving an accuracy of 68.97%, an F1- score of 61.99%, and an Adjusted Rand Index of 57.19%. By publicly releasing the preprocessed dataset and implementation code, this work contributes to advancing research in indoor positioning. The proposed approach demonstrates robustness to signal noise and architectural complexities, offering a scalable solution for floor-level localization.

Generative models have shown great promise as trajectory planners, given their affinity to modeling complex distributions and guidable inference process. Previous works have successfully applied these in the context of robotic manipulation but perform poorly when the required solution does not exist as a complete trajectory within the training set. We identify that this is a result of being unable to plan via stitching, and subsequently address the architectural and dataset choices needed to remedy this. On top of this, we propose a novel addition to the training and inference procedures to both stabilize and enhance these capabilities. We demonstrate the efficacy of our approach by generating plans with out of distribution boundary conditions and performing obstacle avoidance on the Franka Panda in simulation and on real hardware. In both of these tasks our method performs significantly better than the baselines and is able to avoid obstacles up to four times as large.

Understanding labor market dynamics is essential for policymakers, employers, and job seekers. However, comprehensive datasets that capture real-world career trajectories are scarce. In this paper, we introduce JobHop, a large-scale public dataset derived from anonymized resumes provided by VDAB, the public employment service in Flanders, Belgium. Utilizing Large Language Models (LLMs), we process unstructured resume data to extract structured career information, which is then mapped to standardized ESCO occupation codes using a multi-label classification model. This results in a rich dataset of over 2.3 million work experiences, extracted from and grouped into more than 391,000 user resumes and mapped to standardized ESCO occupation codes, offering valuable insights into real-world occupational transitions. This dataset enables diverse applications, such as analyzing labor market mobility, job stability, and the effects of career breaks on occupational transitions. It also supports career path prediction and other data-driven decision-making processes. To illustrate its potential, we explore key dataset characteristics, including job distributions, career breaks, and job transitions, demonstrating its value for advancing labor market research.

To navigate crowds without collisions, robots must interact with humans by forecasting their future motion and reacting accordingly. While learning-based prediction models have shown success in generating likely human trajectory predictions, integrating these stochastic models into a robot controller presents several challenges. The controller needs to account for interactive coupling between planned robot motion and human predictions while ensuring both predictions and robot actions are safe (i.e. collision-free). To address these challenges, we present a receding horizon crowd navigation method for single-robot multi-human environments. We first propose a diffusion model to generate joint trajectory predictions for all humans in the scene. We then incorporate these multi-modal predictions into a SICNav Bilevel MPC problem that simultaneously solves for a robot plan (upper-level) and acts as a safety filter to refine the predictions for non-collision (lower-level). Combining planning and prediction refinement into one bilevel problem ensures that the robot plan and human predictions are coupled. We validate the open-loop trajectory prediction performance of our diffusion model on the commonly used ETH/UCY benchmark and evaluate the closed-loop performance of our robot navigation method in simulation and extensive real-robot experiments demonstrating safe, efficient, and reactive robot motion.

The cost and accuracy of simulating complex physical systems using the Finite Element Method (FEM) scales with the resolution of the underlying mesh. Adaptive meshes improve computational efficiency by refining resolution in critical regions, but typically require task-specific heuristics or cumbersome manual design by a human expert. We propose Adaptive Meshing By Expert Reconstruction (AMBER), a supervised learning approach to mesh adaptation. Starting from a coarse mesh, AMBER iteratively predicts the sizing field, i.e., a function mapping from the geometry to the local element size of the target mesh, and uses this prediction to produce a new intermediate mesh using an out-of-the-box mesh generator. This process is enabled through a hierarchical graph neural network, and relies on data augmentation by automatically projecting expert labels onto AMBER-generated data during training. We evaluate AMBER on 2D and 3D datasets, including classical physics problems, mechanical components, and real-world industrial designs with human expert meshes. AMBER generalizes to unseen geometries and consistently outperforms multiple recent baselines, including ones using Graph and Convolutional Neural Networks, and Reinforcement Learning-based approaches.

Many modern learning tasks require models that can take inputs of varying sizes. Consequently, dimension-independent architectures have been proposed for domains where the inputs are graphs, sets, and point clouds. Recent work on graph neural networks has explored whether a model trained on low-dimensional data can transfer its performance to higher-dimensional inputs. We extend this body of work by introducing a general framework for transferability across dimensions. We show that transferability corresponds precisely to continuity in a limit space formed by identifying small problem instances with equivalent large ones. This identification is driven by the data and the learning task. We instantiate our framework on existing architectures, and implement the necessary changes to ensure their transferability. Finally, we provide design principles for designing new transferable models. Numerical experiments support our findings.

The task of reassembly is a significant challenge across multiple domains, including archaeology, genomics, and molecular docking, requiring the precise placement and orientation of elements to reconstruct an original structure. In this work, we address key limitations in state-of-the-art Deep Learning methods for reassembly, namely i) scalability; ii) multimodality; and iii) real-world applicability: beyond square or simple geometric shapes, realistic and complex erosion, or other real-world problems. We propose ReassembleNet, a method that reduces complexity by representing each input piece as a set of contour keypoints and learning to select the most informative ones by Graph Neural Networks pooling inspired techniques. ReassembleNet effectively lowers computational complexity while enabling the integration of features from multiple modalities, including both geometric and texture data. Further enhanced through pretraining on a semi-synthetic dataset. We then apply diffusion-based pose estimation to recover the original structure. We improve on prior methods by 55% and 86% for RMSE Rotation and Translation, respectively.

In the era of Large Language Models (LLMs), embodied artificial intelligence presents transformative opportunities for robotic manipulation tasks. Ultrasound imaging, a widely used and cost-effective medical diagnostic procedure, faces challenges due to the global shortage of professional sonographers. To address this issue, we propose USPilot, an embodied robotic assistant ultrasound system powered by an LLM-based framework to enable autonomous ultrasound acquisition. USPilot is designed to function as a virtual sonographer, capable of responding to patients' ultrasound-related queries and performing ultrasound scans based on user intent. By fine-tuning the LLM, USPilot demonstrates a deep understanding of ultrasound-specific questions and tasks. Furthermore, USPilot incorporates an LLM-enhanced Graph Neural Network (GNN) to manage ultrasound robotic APIs and serve as a task planner. Experimental results show that the LLM-enhanced GNN achieves unprecedented accuracy in task planning on public datasets. Additionally, the system demonstrates significant potential in autonomously understanding and executing ultrasound procedures. These advancements bring us closer to achieving autonomous and potentially unmanned robotic ultrasound systems, addressing critical resource gaps in medical imaging.

Graph Prompt Learning (GPL) has been introduced as a promising approach that uses prompts to adapt pre-trained GNN models to specific downstream tasks without requiring fine-tuning of the entire model. Despite the advantages of GPL, little attention has been given to its vulnerability to backdoor attacks, where an adversary can manipulate the model's behavior by embedding hidden triggers. Existing graph backdoor attacks rely on modifying model parameters during training, but this approach is impractical in GPL as GNN encoder parameters are frozen after pre-training. Moreover, downstream users may fine-tune their own task models on clean datasets, further complicating the attack. In this paper, we propose TGPA, a backdoor attack framework designed specifically for GPL. TGPA injects backdoors into graph prompts without modifying pre-trained GNN encoders and ensures high attack success rates and clean accuracy. To address the challenge of model fine-tuning by users, we introduce a finetuning-resistant poisoning approach that maintains the effectiveness of the backdoor even after downstream model adjustments. Extensive experiments on multiple datasets under various settings demonstrate the effectiveness of TGPA in compromising GPL models with fixed GNN encoders.

To be appeared in KDD 2025

Deep graph neural networks (GNNs) often suffer from oversmoothing, where node representations become overly homogeneous with increasing depth. While techniques like normalization, residual connections, and edge dropout have been proposed to mitigate oversmoothing, they are typically developed independently, with limited theoretical understanding of their underlying mechanisms. In this work, we present a unified theoretical perspective based on the framework of signed graphs, showing that many existing strategies implicitly introduce negative edges that alter message-passing to resist oversmoothing. However, we show that merely adding negative edges in an unstructured manner is insufficient-the asymptotic behavior of signed propagation depends critically on the strength and organization of positive and negative edges. To address this limitation, we leverage the theory of structural balance, which promotes stable, cluster-preserving dynamics by connecting similar nodes with positive edges and dissimilar ones with negative edges. We propose Structural Balanced Propagation (SBP), a plug-and-play method that assigns signed edges based on either labels or feature similarity to explicitly enhance structural balance in the constructed signed graphs. Experiments on nine benchmarks across both homophilic and heterophilic settings demonstrate that SBP consistently improves classification accuracy and mitigates oversmoothing, even at depths of up to 300 layers. Our results provide a principled explanation for prior oversmoothing remedies and introduce a new direction for signed message-passing design in deep GNNs.

Modern recommender systems powered by Graph Neural Networks (GNNs) excel at modeling complex user-item interactions, yet increasingly face scenarios requiring selective forgetting of training data. Beyond user requests to remove specific interactions due to privacy concerns or preference changes, regulatory frameworks mandate recommender systems' ability to eliminate the influence of certain user data from models. This recommendation unlearning challenge presents unique difficulties as removing connections within interaction graphs creates ripple effects throughout the model, potentially impacting recommendations for numerous users. Traditional approaches suffer from significant drawbacks: fragmentation methods damage graph structure and diminish performance, while influence function techniques make assumptions that may not hold in complex GNNs, particularly with self-supervised or random architectures. To address these limitations, we propose a novel model-agnostic pre-training paradigm UnlearnRec that prepares systems for efficient unlearning operations. Our Influence Encoder takes unlearning requests together with existing model parameters and directly produces updated parameters of unlearned model with little fine-tuning, avoiding complete retraining while preserving model performance characteristics. Extensive evaluation on public benchmarks demonstrates that our method delivers exceptional unlearning effectiveness while providing more than 10x speedup compared to retraining approaches. We release our method implementation at: https://github.com/HKUDS/UnlearnRec.

Accepted to SIGIR 2025 Oral

Power system networks are often modeled as homogeneous graphs, which limits the ability of graph neural network (GNN) to capture individual generator features at the same nodes. By introducing the proposed virtual node-splitting strategy, generator-level attributes like costs, limits, and ramp rates can be fully captured by GNN models, improving GNN's learning capacity and prediction accuracy. Optimal power flow (OPF) problem is used for real-time grid operations. Limited timeframe motivates studies to create size-reduced OPF (ROPF) models to relieve the computational complexity. In this paper, with virtual node-splitting, a novel two-stage adaptive hierarchical GNN is developed to (i) predict critical lines that would be congested, and then (ii) predict base generators that would operate at the maximum capacity. This will substantially reduce the constraints and variables needed for OPF, creating the proposed ROPFLG model with reduced monitor lines and reduced generator-specific variables and constraints. Two ROPF models, ROPFL and ROPFG, with just reduced lines or generators respectively, are also implemented as additional benchmark models. Case studies show that the proposed ROPFLG consistently outperforms the benchmark full OPF (FOPF) and the other two ROPF methods, achieving significant computational time savings while reliably finding optimal solutions.

SE(3)-equivariant Graph Neural Networks (GNNs) have significantly advanced molecular system modeling by employing group representations. However, their message passing processes, which rely on tensor product-based convolutions, are limited by insufficient non-linearity and incomplete group representations, thereby restricting expressiveness. To overcome these limitations, we introduce the Equivariant Spherical Transformer (EST), a novel framework that leverages a Transformer structure within the spatial domain of group representations after Fourier transform. We theoretically and empirically demonstrate that EST can encompass the function space of tensor products while achieving superior expressiveness. Furthermore, EST's equivariant inductive bias is guaranteed through a uniform sampling strategy for the Fourier transform. Our experiments demonstrate state-of-the-art performance by EST on various molecular benchmarks, including OC20 and QM9.

Graph Transformers (GTs) have demonstrated remarkable performance in graph representation learning over popular graph neural networks (GNNs). However, self--attention, the core module of GTs, preserves only low-frequency signals in graph features, leading to ineffectiveness in capturing other important signals like high-frequency ones. Some recent GT models help alleviate this issue, but their flexibility and expressiveness are still limited since the filters they learn are fixed on predefined graph spectrum or spectral order. To tackle this challenge, we propose a Graph Fourier Kolmogorov-Arnold Transformer (GrokFormer), a novel GT model that learns highly expressive spectral filters with adaptive graph spectrum and spectral order through a Fourier series modeling over learnable activation functions. We demonstrate theoretically and empirically that the proposed GrokFormer filter offers better expressiveness than other spectral methods. Comprehensive experiments on 10 real-world node classification datasets across various domains, scales, and graph properties, as well as 5 graph classification datasets, show that GrokFormer outperforms state-of-the-art GTs and GNNs. Our code is available at https://github.com/GGA23/GrokFormer

20 pages, 7 figures, 11 tables, Accepted by ICML 2025

Graph Neural Networks (GNNs) are pivotal in graph-based learning, particularly excelling in node classification. However, their scalability is hindered by the need for multi-hop data during inference, limiting their application in latency-sensitive scenarios. Recent efforts to distill GNNs into multi-layer perceptrons (MLPs) for faster inference often underutilize the layer-level insights of GNNs. In this paper, we present TINED, a novel approach that distills GNNs to MLPs on a layer-by-layer basis using Teacher Injection and Dirichlet Energy Distillation techniques. We focus on two key operations in GNN layers: feature transformation (FT) and graph propagation (GP). We recognize that FT is computationally equivalent to a fully-connected (FC) layer in MLPs. Thus, we propose directly transferring teacher parameters from an FT in a GNN to an FC layer in the student MLP, enhanced by fine-tuning. In TINED, the FC layers in an MLP replicate the sequence of FTs and GPs in the GNN. We also establish a theoretical bound for GP approximation. Furthermore, we note that FT and GP operations in GNN layers often exhibit opposing smoothing effects: GP is aggressive, while FT is conservative. Using Dirichlet energy, we develop a DE ratio to measure these effects and propose Dirichlet Energy Distillation to convey these characteristics from GNN layers to MLP layers. Extensive experiments show that TINED outperforms GNNs and leading distillation methods across various settings and seven datasets. Source code are available at https://github.com/scottjiao/TINED_ICML25/.

17 pages, published as a conference paper at ICML 2025

Graph Neural Networks (GNNs) have emerged as a powerful tool to capture intricate network patterns, achieving success across different domains. However, existing GNNs require careful domain-specific architecture designs and training from scratch on each dataset, leading to an expertise-intensive process with difficulty in generalizing across graphs from different domains. Therefore, it can be hard for practitioners to infer which GNN model can generalize well to graphs from their domains. To address this challenge, we propose a novel cross-domain pretraining framework, "one model for one graph," which overcomes the limitations of previous approaches that failed to use a single GNN to capture diverse graph patterns across domains with significant gaps. Specifically, we pretrain a bank of expert models, with each one corresponding to a specific dataset. When inferring to a new graph, gating functions choose a subset of experts to effectively integrate prior model knowledge while avoiding negative transfer. Extensive experiments consistently demonstrate the superiority of our proposed method on both link prediction and node classification tasks.

Drug-drug interaction (DDI) prediction is critical for treatment safety. While large language models (LLMs) show promise in pharmaceutical tasks, their effectiveness in DDI prediction remains challenging. Inspired by the well-established clinical practice where physicians routinely reference similar historical cases to guide their decisions through case-based reasoning (CBR), we propose CBR-DDI, a novel framework that distills pharmacological principles from historical cases to improve LLM reasoning for DDI tasks. CBR-DDI constructs a knowledge repository by leveraging LLMs to extract pharmacological insights and graph neural networks (GNNs) to model drug associations. A hybrid retrieval mechanism and dual-layer knowledge-enhanced prompting allow LLMs to effectively retrieve and reuse relevant cases. We further introduce a representative sampling strategy for dynamic case refinement. Extensive experiments demonstrate that CBR-DDI achieves state-of-the-art performance, with a significant 28.7% accuracy improvement over both popular LLMs and CBR baseline, while maintaining high interpretability and flexibility.

Dynamics modeling has been introduced as a novel paradigm in message passing (MP) of graph neural networks (GNNs). Existing methods consider MP between nodes as a heat diffusion process, and leverage heat equation to model the temporal evolution of nodes in the embedding space. However, heat equation can hardly depict the wave nature of graph signals in graph signal processing. Besides, heat equation is essentially a partial differential equation (PDE) involving a first partial derivative of time, whose numerical solution usually has low stability, and leads to inefficient model training. In this paper, we would like to depict more wave details in MP, since graph signals are essentially wave signals that can be seen as a superposition of a series of waves in the form of eigenvector. This motivates us to consider MP as a wave propagation process to capture the temporal evolution of wave signals in the space. Based on wave equation in physics, we innovatively develop a graph wave equation to leverage the wave propagation on graphs. In details, we demonstrate that the graph wave equation can be connected to traditional spectral GNNs, facilitating the design of graph wave networks based on various Laplacians and enhancing the performance of the spectral GNNs. Besides, the graph wave equation is particularly a PDE involving a second partial derivative of time, which has stronger stability on graphs than the heat equation that involves a first partial derivative of time. Additionally, we theoretically prove that the numerical solution derived from the graph wave equation are constantly stable, enabling to significantly enhance model efficiency while ensuring its performance. Extensive experiments show that GWNs achieve SOTA and efficient performance on benchmark datasets, and exhibit outstanding performance in addressing challenging graph problems, such as over-smoothing and heterophily.

15 pages, 8 figures, published to WWW 2025

Graph neural networks (GNNs) leverage message passing mechanisms to learn the topological features of graph data. Traditional GNNs learns node features in a spatial domain unrelated to the topology, which can hardly ensure topological features. In this paper, we formulates message passing as a system of hyperbolic partial differential equations (hyperbolic PDEs), constituting a dynamical system that explicitly maps node representations into a particular solution space. This solution space is spanned by a set of eigenvectors describing the topological structure of graphs. Within this system, for any moment in time, a node features can be decomposed into a superposition of the basis of eigenvectors. This not only enhances the interpretability of message passing but also enables the explicit extraction of fundamental characteristics about the topological structure. Furthermore, by solving this system of hyperbolic partial differential equations, we establish a connection with spectral graph neural networks (spectral GNNs), serving as a message passing enhancement paradigm for spectral GNNs.We further introduce polynomials to approximate arbitrary filter functions. Extensive experiments demonstrate that the paradigm of hyperbolic PDEs not only exhibits strong flexibility but also significantly enhances the performance of various spectral GNNs across diverse graph tasks.

18 pages, 2 figures, published to ICML 2025

Message Passing Neural Networks (MPNNs) are a class of Graph Neural Networks (GNNs) that propagate information across the graph via local neighborhoods. The scheme gives rise to two key challenges: over-smoothing and over-squashing. While several Dropout-style algorithms, such as DropEdge and DropMessage, have successfully addressed over-smoothing, their impact on over-squashing remains largely unexplored. This represents a critical gap in the literature, as failure to mitigate over-squashing would make these methods unsuitable for long-range tasks -- the intended use case of deep MPNNs. In this work, we study the aforementioned algorithms, and closely related edge-dropping algorithms -- DropNode, DropAgg and DropGNN -- in the context of over-squashing. We present theoretical results showing that DropEdge-variants reduce sensitivity between distant nodes, limiting their suitability for long-range tasks. To address this, we introduce DropSens, a sensitivity-aware variant of DropEdge that explicitly controls the proportion of information lost due to edge-dropping, thereby increasing sensitivity to distant nodes despite dropping the same number of edges. Our experiments on long-range synthetic and real-world datasets confirm the predicted limitations of existing edge-dropping and feature-dropping methods. Moreover, DropSens consistently outperforms graph rewiring techniques designed to mitigate over-squashing, suggesting that simple, targeted modifications can substantially improve a model's ability to capture long-range interactions. Our conclusions highlight the need to re-evaluate and re-design existing methods for training deep GNNs, with a renewed focus on modelling long-range interactions.

34 pages, 9 figures, 9 tables

Biomedical knowledge graphs (KGs) encode rich, structured information critical for drug discovery tasks, but extracting meaningful insights from large-scale KGs remains challenging due to their complex structure. Existing biomedical subgraph retrieval methods are tailored for graph neural networks (GNNs), limiting compatibility with other paradigms, including large language models (LLMs). We introduce K-Paths, a model-agnostic retrieval framework that extracts structured, diverse, and biologically meaningful multi-hop paths from dense biomedical KGs. These paths enable the prediction of unobserved drug-drug and drug-disease interactions, including those involving entities not seen during training, thus supporting inductive reasoning. K-Paths is training-free and employs a diversity-aware adaptation of Yen's algorithm to extract the K shortest loopless paths between entities in a query, prioritizing biologically relevant and relationally diverse connections. These paths serve as concise, interpretable reasoning chains that can be directly integrated with LLMs or GNNs to improve generalization, accuracy, and enable explainable inference. Experiments on benchmark datasets show that K-Paths improves zero-shot reasoning across state-of-the-art LLMs. For instance, Tx-Gemma 27B improves by 19.8 and 4.0 F1 points on interaction severity prediction and drug repurposing tasks, respectively. Llama 70B achieves gains of 8.5 and 6.2 points on the same tasks. K-Paths also boosts the training efficiency of EmerGNN, a state-of-the-art GNN, by reducing the KG size by 90% while maintaining predictive performance. Beyond efficiency, K-Paths bridges the gap between KGs and LLMs, enabling scalable and explainable LLM-augmented scientific discovery. We release our code and the retrieved paths as a benchmark for inductive reasoning.

The powerful capabilities of Large Language Models (LLMs) have led to their growing use in evaluating human-generated content, particularly in evaluating research ideas within academic settings. Existing solutions primarily rely on prompt-based LLM methods or fine-tuned lightweight language models for idea evaluation. However, these methods are often unstable and struggle to comprehend the complex semantic information embedded in the ideas, impeding their ability to perform high-quality evaluations. To address the above challenges, we propose GraphEval, a lightweight graph-based LLM framework for idea evaluation. Our insight is that a complex idea can be broken down into comprehensible viewpoint nodes using prompts from small LLMs. These viewpoint nodes can then be linked together through edges created from LLM-based relation extraction and/or BERT similarity scores. The created viewpoint-graph can be used to conveniently propagate scores across view-nodes to improve the robustness of the idea evaluations. In particular, we propose two lightweight graph-based methods for idea evaluation: (1) GraphEval-LP: a training-free label propagation algorithm that propagates evaluation scores from known view-nodes to unknown nodes; (2) GraphEval-GNN: a Graph Neural Networks (GNN) that is trained to predict the evaluation scores given the observed graph with minimal computation resources. Moreover, to overcome LLM's limitation in objectively assessing the novelty of ideas, we further propose a novelty detection model to GraphEval-GNN to enhance its capability in judging idea novelty. Experiments on two datasets show GraphEval improves F1 scores by at least 14% with low computation and API costs. Additionally, GraphEval can effectively detect plagiarized ideas.

Graph representation learning has garnered significant attention due to its broad applications in various domains, such as recommendation systems and social network analysis. Despite advancements in graph learning methods, challenges still remain in explainability when graphs are associated with semantic features. In this paper, we present GraphNarrator, the first method designed to generate natural language explanations for Graph Neural Networks. GraphNarrator employs a generative language model that maps input-output pairs to explanations reflecting the model's decision-making process. To address the lack of ground truth explanations to train the model, we propose first generating pseudo-labels that capture the model's decisions from saliency-based explanations, then using Expert Iteration to iteratively train the pseudo-label generator based on training objectives on explanation quality. The high-quality pseudo-labels are finally utilized to train an end-to-end explanation generator model. Extensive experiments are conducted to demonstrate the effectiveness of GraphNarrator in producing faithful, concise, and human-preferred natural language explanations.

Fire safety is crucial for ensuring the stability of building structures, yet evaluating whether a structure meets fire safety requirement is challenging. Fires can originate at any point within a structure, and simulating every potential fire scenario is both expensive and time-consuming. To address this challenge, we propose the concept of the Most Fire-Sensitive Point (MFSP) and an efficient machine learning framework for its identification. The MFSP is defined as the location at which a fire, if initiated, would cause the most severe detrimental impact on the building's stability, effectively representing the worst-case fire scenario. In our framework, a Graph Neural Network (GNN) serves as an efficient and differentiable agent for conventional Finite Element Analysis (FEA) simulators by predicting the Maximum Interstory Drift Ratio (MIDR) under fire, which then guides the training and evaluation of the MFSP predictor. Additionally, we enhance our framework with a novel edge update mechanism and a transfer learning-based training scheme. Evaluations on a large-scale simulation dataset demonstrate the good performance of the proposed framework in identifying the MFSP, offering a transformative tool for optimizing fire safety assessments in structural design. All developed datasets and codes are open-sourced online.

This paper has been accepted by journal Computer-Aided Civil and Infrastructure Engineering

Nuclear physics experiments are aimed at uncovering the fundamental building blocks of matter. The experiments involve high-energy collisions that produce complex events with many particle trajectories. Tracking charged particles resulting from collisions in the presence of a strong magnetic field is critical to enable the reconstruction of particle trajectories and precise determination of interactions. It is traditionally achieved through combinatorial approaches that scale worse than linearly as the number of hits grows. Since particle hit data naturally form a 3-dimensional point cloud and can be structured as graphs, Graph Neural Networks (GNNs) emerge as an intuitive and effective choice for this task. In this study, we evaluate the GNN model for track finding on the data from the GlueX experiment at Jefferson Lab. We use simulation data to train the model and test on both simulation and real GlueX measurements. We demonstrate that GNN-based track finding outperforms the currently used traditional method at GlueX in terms of segment-based efficiency at a fixed purity while providing faster inferences. We show that the GNN model can achieve significant speedup by processing multiple events in batches, which exploits the parallel computation capability of Graphical Processing Units (GPUs). Finally, we compare the GNN implementation on GPU and FPGA and describe the trade-off.

The forecasting of multivariate urban data presents a complex challenge due to the intricate dependencies between various urban metrics such as weather, air pollution, carbon intensity, and energy demand. This paper introduces a novel multivariate time-series forecasting model that utilizes advanced Graph Neural Networks (GNNs) to capture spatial dependencies among different time-series variables. The proposed model incorporates a decomposition-based preprocessing step, isolating trend, seasonal, and residual components to enhance the accuracy and interpretability of forecasts. By leveraging the dynamic capabilities of GNNs, the model effectively captures interdependencies and improves the forecasting performance. Extensive experiments on real-world datasets, including electricity usage, weather metrics, carbon intensity, and air pollution data, demonstrate the effectiveness of the proposed approach across various forecasting scenarios. The results highlight the potential of the model to optimize smart infrastructure systems, contributing to energy-efficient urban development and enhanced public well-being.

Graph neural networks compute node representations by performing multiple message-passing steps that consist in local aggregations of node features. Having deep models that can leverage longer-range interactions between nodes is hindered by the issues of over-smoothing and over-squashing. In particular, the latter is attributed to the graph topology which guides the message-passing, causing a node representation to become insensitive to information contained at distant nodes. Many graph rewiring methods have been proposed to remedy or mitigate this problem. However, properly evaluating the benefits of these methods is made difficult by the coupling of over-squashing with other issues strictly related to model training, such as vanishing gradients. Therefore, we propose an evaluation setting based on message-passing models that do not require training to compute node and graph representations. We perform a systematic experimental comparison on real-world node and graph classification tasks, showing that rewiring the underlying graph rarely does confer a practical benefit for message-passing.

Graph Neural Networks (GNNs) have achieved significant success in various learning tasks on graph-structured data. Nevertheless, most GNNs struggle to generalize to heterophilic neighborhoods. Additionally, many GNNs ignore the directional nature of real-world graphs, resulting in suboptimal performance on directed graphs with asymmetric structures. In this work, we propose Directed Homophily-aware Graph Neural Network (DHGNN), a novel framework that addresses these limitations by incorporating homophily-aware and direction-sensitive components. DHGNN employs a resettable gating mechanism to adaptively modulate message contributions based on homophily levels and informativeness, and a structure-aware noise-tolerant fusion module to effectively integrate node representations from the original and reverse directions. Extensive experiments on both homophilic and heterophilic directed graph datasets demonstrate that DHGNN outperforms state-of-the-art methods in node classification and link prediction. In particular, DHGNN improves over the best baseline by up to 15.07% in link prediction. Our analysis further shows that the gating mechanism captures directional homophily gaps and fluctuating homophily across layers, providing deeper insights into message-passing behavior on complex graph structures.

The Euler Characteristic Transform (ECT) is an efficiently-computable geometrical-topological invariant that characterizes the global shape of data. In this paper, we introduce the Local Euler Characteristic Transform ($\ell$-ECT), a novel extension of the ECT particularly designed to enhance expressivity and interpretability in graph representation learning. Unlike traditional Graph Neural Networks (GNNs), which may lose critical local details through aggregation, the $\ell$-ECT provides a lossless representation of local neighborhoods. This approach addresses key limitations in GNNs by preserving nuanced local structures while maintaining global interpretability. Moreover, we construct a rotation-invariant metric based on $\ell$-ECTs for spatial alignment of data spaces. Our method exhibits superior performance compared to standard GNNs on a variety of node-classification tasks, while also offering theoretical guarantees that demonstrate its effectiveness.

Accepted at ICML 2025

Understanding the reasoning behind deep learning model predictions is crucial in cheminformatics and drug discovery, where molecular design determines their properties. However, current evaluation frameworks for Explainable AI (XAI) in this domain often rely on artificial datasets or simplified tasks, employing data-derived metrics that fail to capture the complexity of real-world scenarios and lack a direct link to explanation faithfulness. To address this, we introduce B-XAIC, a novel benchmark constructed from real-world molecular data and diverse tasks with known ground-truth rationales for assigned labels. Through a comprehensive evaluation using B-XAIC, we reveal limitations of existing XAI methods for Graph Neural Networks (GNNs) in the molecular domain. This benchmark provides a valuable resource for gaining deeper insights into the faithfulness of XAI, facilitating the development of more reliable and interpretable models.

26 pages, 16 figures, 5 tables

The success of graph neural networks (GNNs) has motivated theoretical studies on their expressive power, often through alignments with the Weisfeiler-Lehman (WL) tests. However, such analyses typically focus on the ability of GNNs to distinguish between graph structures, rather than to compute or approximate specific function classes. The latter is more commonly studied in machine learning theory, including results such as the Turing completeness of recurrent networks and the universal approximation property of feedforward networks. We argue that using well-defined computational models, such as a modified CONGEST model with clearly specified preprocessing and postprocessing, offers a more sound framework for analyzing GNN expressiveness. Within this framework, we show that allowing unrestricted preprocessing or incorporating externally computed features, while claiming that these precomputations enhance the expressiveness, can sometimes lead to problems. We also show that the lower bound on a GNN's capacity (depth multiplied by width) to simulate one iteration of the WL test actually grows nearly linearly with graph size, indicating that the WL test is not locally computable and is misaligned with message-passing GNNs. Despite these negative results, we also present positive results that characterize the effects of virtual nodes and edges from a computational model perspective. Finally, we highlight several open problems regarding GNN expressiveness for further exploration.

Recent advances in reasoning with large language models (LLMs) have popularized Long Chain-of-Thought (LCoT), a strategy that encourages deliberate and step-by-step reasoning before producing a final answer. While LCoTs have enabled expert-level performance in complex tasks, how the internal structures of their reasoning chains drive, or even predict, the correctness of final answers remains a critical yet underexplored question. In this work, we present LCoT2Tree, an automated framework that converts sequential LCoTs into hierarchical tree structures and thus enables deeper structural analysis of LLM reasoning. Using graph neural networks (GNNs), we reveal that structural patterns extracted by LCoT2Tree, including exploration, backtracking, and verification, serve as stronger predictors of final performance across a wide range of tasks and models. Leveraging an explainability technique, we further identify critical thought patterns such as over-branching that account for failures. Beyond diagnostic insights, the structural patterns by LCoT2Tree support practical applications, including improving Best-of-N decoding effectiveness. Overall, our results underscore the critical role of internal structures of reasoning chains, positioning LCoT2Tree as a powerful tool for diagnosing, interpreting, and improving reasoning in LLMs.

Large language models (LLMs) are widely used, but they often generate subtle factual errors, especially in long-form text. These errors are fatal in some specialized domains such as medicine. Existing fact-checking with grounding documents methods face two main challenges: (1) they struggle to understand complex multihop relations in long documents, often overlooking subtle factual errors; (2) most specialized methods rely on pairwise comparisons, requiring multiple model calls, leading to high resource and computational costs. To address these challenges, we propose GraphCheck, a fact-checking framework that uses extracted knowledge graphs to enhance text representation. Graph Neural Networks further process these graphs as a soft prompt, enabling LLMs to incorporate structured knowledge more effectively. Enhanced with graph-based reasoning, GraphCheck captures multihop reasoning chains that are often overlooked by existing methods, enabling precise and efficient fact-checking in a single inference call. Experimental results on seven benchmarks spanning both general and medical domains demonstrate up to a 7.1% overall improvement over baseline models. Notably, GraphCheck outperforms existing specialized fact-checkers and achieves comparable performance with state-of-the-art LLMs, such as DeepSeek-V3 and OpenAI-o1, with significantly fewer parameters.

Graph Neural Networks (GNNs) have been proposed as a tool for learning sparse matrix preconditioners, which are key components in accelerating linear solvers. This position paper argues that message-passing GNNs are fundamentally incapable of approximating sparse triangular factorizations. We demonstrate that message-passing GNNs fundamentally fail to approximate sparse triangular factorizations for classes of matrices for which high-quality preconditioners exist but require non-local dependencies. To illustrate this, we construct a set of baselines using both synthetic matrices and real-world examples from the SuiteSparse collection. Across a range of GNN architectures, including Graph Attention Networks and Graph Transformers, we observe severe performance degradation compared to exact or K-optimal factorizations, with cosine similarity dropping below $0.6$ in key cases. Our theoretical and empirical results suggest that architectural innovations beyond message-passing are necessary for applying GNNs to scientific computing tasks such as matrix factorization. Experiments demonstrate that overcoming non-locality alone is insufficient. Tailored architectures are necessary to capture the required dependencies since even a completely non-local Graph Transformer fails to match the proposed baselines.

Graph neural networks use relational information as an inductive bias to enhance prediction performance. Not rarely, task-relevant relations are unknown and graph structure learning approaches have been proposed to learn them from data. Given their latent nature, no graph observations are available to provide a direct training signal to the learnable relations. Therefore, graph topologies are typically learned on the prediction task alongside the other graph neural network parameters. In this paper, we demonstrate that minimizing point-prediction losses does not guarantee proper learning of the latent relational information and its associated uncertainty. Conversely, we prove that suitable loss functions on the stochastic model outputs simultaneously grant solving two tasks: (i) learning the unknown distribution of the latent graph and (ii) achieving optimal predictions of the target variable. Finally, we propose a sampling-based method that solves this joint learning task. Empirical results validate our theoretical claims and demonstrate the effectiveness of the proposed approach.

Translating multi-word expressions (MWEs) and idioms requires a deep understanding of the cultural nuances of both the source and target languages. This challenge is further amplified by the one-to-many nature of idiomatic translations, where a single source idiom can have multiple target-language equivalents depending on cultural references and contextual variations. Traditional static knowledge graphs (KGs) and prompt-based approaches struggle to capture these complex relationships, often leading to suboptimal translations. To address this, we propose IdiomCE, an adaptive graph neural network (GNN) based methodology that learns intricate mappings between idiomatic expressions, effectively generalizing to both seen and unseen nodes during training. Our proposed method enhances translation quality even in resource-constrained settings, facilitating improved idiomatic translation in smaller models. We evaluate our approach on multiple idiomatic translation datasets using reference-less metrics, demonstrating significant improvements in translating idioms from English to various Indian languages.

Designing analog circuits from performance specifications is a complex, multi-stage process encompassing topology selection, parameter inference, and layout feasibility. We introduce FALCON, a unified machine learning framework that enables fully automated, specification-driven analog circuit synthesis through topology selection and layout-constrained optimization. Given a target performance, FALCON first selects an appropriate circuit topology using a performance-driven classifier guided by human design heuristics. Next, it employs a custom, edge-centric graph neural network trained to map circuit topology and parameters to performance, enabling gradient-based parameter inference through the learned forward model. This inference is guided by a differentiable layout cost, derived from analytical equations capturing parasitic and frequency-dependent effects, and constrained by design rules. We train and evaluate FALCON on a large-scale custom dataset of 1M analog mm-wave circuits, generated and simulated using Cadence Spectre across 20 expert-designed topologies. Through this evaluation, FALCON demonstrates >99% accuracy in topology inference, <10% relative error in performance prediction, and efficient layout-aware design that completes in under 1 second per instance. Together, these results position FALCON as a practical and extensible foundation model for end-to-end analog circuit design automation.

Managing evolving graph data presents substantial challenges in storage and privacy, and training graph neural networks (GNNs) on such data often leads to catastrophic forgetting, impairing performance on earlier tasks. Despite existing continual graph learning (CGL) methods mitigating this to some extent, they rely on centralized architectures and ignore the potential of distributed graph databases to leverage collective intelligence. To this end, we propose Federated Continual Graph Learning (FCGL) to adapt GNNs across multiple evolving graphs under storage and privacy constraints. Our empirical study highlights two core challenges: local graph forgetting (LGF), where clients lose prior knowledge when adapting to new tasks, and global expertise conflict (GEC), where the global GNN exhibits sub-optimal performance in both adapting to new tasks and retaining old ones, arising from inconsistent client expertise during server-side parameter aggregation. To address these, we introduce POWER, a framework that preserves experience nodes with maximum local-global coverage locally to mitigate LGF, and leverages pseudo-prototype reconstruction with trajectory-aware knowledge transfer to resolve GEC. Experiments on various graph datasets demonstrate POWER's superiority over federated adaptations of CGL baselines and vision-centric federated continual learning approaches.

Accepted by SIGKDD 2025

Over-smoothing remains a major challenge in Graph Neural Networks (GNNs), where repeated message passing causes node representations to converge and lose discriminative power. To address this, we propose a novel node selection strategy based on Poisson processes, introducing stochastic but structure-aware updates. Specifically, we equip each node with an independent Poisson clock, enabling asynchronous and localized updates that preserve structural diversity. We explore two applications of this strategy: as a replacement for dropout-based regularization and as a dynamic subgraph training scheme. Experimental results on standard benchmarks (Cora, Citeseer, Pubmed) demonstrate that our Poisson-based method yields competitive or improved accuracy compared to traditional Dropout, DropEdge, and DropNode approaches, particularly in later training stages.

Visual loop closure detection traditionally relies on place recognition methods to retrieve candidate loops that are validated using computationally expensive RANSAC-based geometric verification. As false positive loop closures significantly degrade downstream pose graph estimates, verifying a large number of candidates in online simultaneous localization and mapping scenarios is constrained by limited time and compute resources. While most deep loop closure detection approaches only operate on pairs of keyframes, we relax this constraint by considering neighborhoods of multiple keyframes when detecting loops. In this work, we introduce LoopGNN, a graph neural network architecture that estimates loop closure consensus by leveraging cliques of visually similar keyframes retrieved through place recognition. By propagating deep feature encodings among nodes of the clique, our method yields high-precision estimates while maintaining high recall. Extensive experimental evaluations on the TartanDrive 2.0 and NCLT datasets demonstrate that LoopGNN outperforms traditional baselines. Additionally, an ablation study across various keypoint extractors demonstrates that our method is robust, regardless of the type of deep feature encodings used, and exhibits higher computational efficiency compared to classical geometric verification baselines. We release our code, supplementary material, and keyframe data at https://loopgnn.cs.uni-freiburg.de.

Agent-Based Models (ABMs) are powerful tools for studying emergent properties in complex systems. In ABMs, agent behaviors are governed by local interactions and stochastic rules. However, these rules are, in general, non-differentiable, limiting the use of gradient-based methods for optimization, and thus integration with real-world data. We propose a novel framework to learn a differentiable surrogate of any ABM by observing its generated data. Our method combines diffusion models to capture behavioral stochasticity and graph neural networks to model agent interactions. Distinct from prior surrogate approaches, our method introduces a fundamental shift: rather than approximating system-level outputs, it models individual agent behavior directly, preserving the decentralized, bottom-up dynamics that define ABMs. We validate our approach on two ABMs (Schelling's segregation model and a Predator-Prey ecosystem) showing that it replicates individual-level patterns and accurately forecasts emergent dynamics beyond training. Our results demonstrate the potential of combining diffusion models and graph learning for data-driven ABM simulation.

Graph Neural Networks (GNNs) have emerged as a powerful tool for processing data represented in graph structures, achieving remarkable success across a wide range of applications. However, to further improve the performance on graph classification benchmarks, structural representation of each node that encodes rich local topological information in the neighbourhood of nodes is an important type of feature that is often overlooked in the modeling. The consequence of neglecting the structural information has resulted high number of layers to connect messages from distant nodes which by itself produces other problems such as oversmoothing. In the present paper, we leverage these structural information that are modeled by anonymous random walks (ARWs) and introduce graph structure attention network (GSAT) which is a generalization of graph attention network(GAT) to integrate the original attribute and the structural representation to enforce the model to automatically find patterns for attending to different edges in the node neighbourhood to enrich graph representation. Our experiments show GSAT slightly improves SOTA on some graph classification benchmarks.

This work proposes a framework LGKDE that learns kernel density estimation for graphs. The key challenge in graph density estimation lies in effectively capturing both structural patterns and semantic variations while maintaining theoretical guarantees. Combining graph kernels and kernel density estimation (KDE) is a standard approach to graph density estimation, but has unsatisfactory performance due to the handcrafted and fixed features of kernels. Our method LGKDE leverages graph neural networks to represent each graph as a discrete distribution and utilizes maximum mean discrepancy to learn the graph metric for multi-scale KDE, where all parameters are learned by maximizing the density of graphs relative to the density of their well-designed perturbed counterparts. The perturbations are conducted on both node features and graph spectra, which helps better characterize the boundary of normal density regions. Theoretically, we establish consistency and convergence guarantees for LGKDE, including bounds on the mean integrated squared error, robustness, and complexity. We validate LGKDE by demonstrating its effectiveness in recovering the underlying density of synthetic graph distributions and applying it to graph anomaly detection across diverse benchmark datasets. Extensive empirical evaluation shows that LGKDE demonstrates superior performance compared to state-of-the-art baselines on most benchmark datasets.

Spatio-Temporal Graph Neural Networks (STGNNs) have emerged as a powerful tool for modeling dynamic graph-structured data across diverse domains. However, they often fail to generalize in Spatio-Temporal Out-of-Distribution (STOOD) scenarios, where both temporal dynamics and spatial structures evolve beyond the training distribution. To address this problem, we propose an innovative Spatio-Temporal Retrieval-Augmented Pattern Learning framework,STRAP, which enhances model generalization by integrating retrieval-augmented learning into the STGNN continue learning pipeline. The core of STRAP is a compact and expressive pattern library that stores representative spatio-temporal patterns enriched with historical, structural, and semantic information, which is obtained and optimized during the training phase. During inference, STRAP retrieves relevant patterns from this library based on similarity to the current input and injects them into the model via a plug-and-play prompting mechanism. This not only strengthens spatio-temporal representations but also mitigates catastrophic forgetting. Moreover, STRAP introduces a knowledge-balancing objective to harmonize new information with retrieved knowledge. Extensive experiments across multiple real-world streaming graph datasets show that STRAP consistently outperforms state-of-the-art STGNN baselines on STOOD tasks, demonstrating its robustness, adaptability, and strong generalization capability without task-specific fine-tuning.

Programming languages possess rich semantic information - such as data flow - that is represented by graphs and not available from the surface form of source code. Recent code language models have scaled to billions of parameters, but model source code solely as text tokens while ignoring any other structural information. Conversely, models that do encode structural information of code make modifications to the Transformer architecture, limiting their scale and compatibility with pretrained LLMs. In this work, we take the best of both worlds with GALLa - Graph Aligned Large Language Models. GALLa utilizes graph neural networks and cross-modal alignment technologies to inject the structural information of code into LLMs as an auxiliary task during finetuning. This framework is both model-agnostic and task-agnostic, as it can be applied to any code LLM for any code downstream task, and requires the structural graph data only at training time from a corpus unrelated to the finetuning data, while incurring no cost at inference time over the baseline LLM. Experiments on five code tasks with seven different baseline LLMs ranging in size from 350M to 14B validate the effectiveness of GALLa, demonstrating consistent improvement over the baseline, even for powerful models such as LLaMA3 and Qwen2.5-Coder.

ACL 2025 camera-ready

Heterogeneous graph neural networks (HGNNs) have recently drawn increasing attention for modeling complex multi-relational data in domains such as recommendation, finance, and social networks. While existing research has been largely focused on enhancing HGNNs' predictive performance, their robustness and security, especially under backdoor attacks, remain underexplored. In this paper, we propose a novel Heterogeneous Backdoor Attack (HeteroBA) framework for node classification tasks on heterogeneous graphs. HeteroBA inserts carefully crafted trigger nodes with realistic features and targeted structural connections, leveraging attention-based and clustering-based strategies to select influential auxiliary nodes for effective trigger propagation, thereby causing the model to misclassify specific nodes into a target label while maintaining accuracy on clean data. Experimental results on three datasets and various HGNN architectures demonstrate that HeteroBA achieves high attack success rates with minimal impact on the clean accuracy. Our method sheds light on potential vulnerabilities in HGNNs and calls for more robust defenses against backdoor threats in multi-relational graph scenarios.

Evolutionary algorithms (EAs) simulate natural selection but have two main limitations: (1) they rarely update individuals based on global correlations, limiting comprehensive learning; (2) they struggle with balancing exploration and exploitation, where excessive exploitation causes premature convergence, and excessive exploration slows down the search. Moreover, EAs often depend on manual parameter settings, which can disrupt the exploration-exploitation balance.To address these issues, we propose Graph Neural Evolution (GNE), a novel EA framework. GNE represents the population as a graph, where nodes represent individuals, and edges capture their relationships, enabling global information usage. GNE utilizes spectral graph neural networks (GNNs) to decompose evolutionary signals into frequency components, applying a filtering function to fuse these components. High-frequency components capture diverse global information, while low-frequency ones capture more consistent information. This explicit frequency filtering strategy directly controls global-scale features through frequency components, overcoming the limitations of manual parameter settings and making the exploration-exploitation control more interpretable and effective.Extensive tests on nine benchmark functions (e.g., Sphere, Rastrigin, Rosenbrock) show that GNE outperforms classical (GA, DE, CMA-ES) and advanced algorithms (SDAES, RL-SHADE) under various conditions, including noise-corrupted and optimal solution deviation scenarios. GNE achieves solutions several orders of magnitude better (e.g., 3.07e-20 mean on Sphere vs. 1.51e-07).

Graph Neural Networks (GNNs) excel at learning from pairwise interactions but often overlook multi-way and hierarchical relationships. Topological Deep Learning (TDL) addresses this limitation by leveraging combinatorial topological spaces. However, existing TDL models are restricted to undirected settings and fail to capture the higher-order directed patterns prevalent in many complex systems, e.g., brain networks, where such interactions are both abundant and functionally significant. To fill this gap, we introduce Semi-Simplicial Neural Networks (SSNs), a principled class of TDL models that operate on semi-simplicial sets -- combinatorial structures that encode directed higher-order motifs and their directional relationships. To enhance scalability, we propose Routing-SSNs, which dynamically select the most informative relations in a learnable manner. We prove that SSNs are strictly more expressive than standard graph and TDL models. We then introduce a new principled framework for brain dynamics representation learning, grounded in the ability of SSNs to provably recover topological descriptors shown to successfully characterize brain activity. Empirically, SSNs achieve state-of-the-art performance on brain dynamics classification tasks, outperforming the second-best model by up to 27%, and message passing GNNs by up to 50% in accuracy. Our results highlight the potential of principled topological models for learning from structured brain data, establishing a unique real-world case study for TDL. We also test SSNs on standard node classification and edge regression tasks, showing competitive performance. We will make the code and data publicly available.

Accurate Subseasonal-to-Seasonal (S2S) ocean simulation is critically important for marine research, yet remains challenging due to its substantial thermal inertia and extended time delay. Machine learning (ML)-based models have demonstrated significant advancements in simulation accuracy and computational efficiency compared to traditional numerical methods. Nevertheless, a significant limitation of current ML models for S2S ocean simulation is their inadequate incorporation of physical consistency and the slow-changing properties of the ocean system. In this work, we propose a neural ocean model (NeuralOM) for S2S ocean simulation with a multi-scale interactive graph neural network to emulate diverse physical phenomena associated with ocean systems effectively. Specifically, we propose a multi-stage framework tailored to model the ocean's slowly changing nature. Additionally, we introduce a multi-scale interactive messaging module to capture complex dynamical behaviors, such as gradient changes and multiplicative coupling relationships inherent in ocean dynamics. Extensive experimental evaluations confirm that our proposed NeuralOM outperforms state-of-the-art models in S2S and extreme event simulation. The codes are available at https://github.com/YuanGao-YG/NeuralOM.

Graph neural networks (GNNs), which capture graph structures via a feature aggregation mechanism following the graph embedding framework, have demonstrated a powerful ability to support various tasks. According to the topology properties (e.g., structural roles or community memberships of nodes) to be preserved, graph embedding can be categorized into identity and position embedding. However, it is unclear for most GNN-based methods which property they can capture. Some of them may also suffer from low efficiency and scalability caused by several time- and space-consuming procedures (e.g., feature extraction and training). From a perspective of graph signal processing, we find that high- and low-frequency information in the graph spectral domain may characterize node identities and positions, respectively. Based on this investigation, we propose random feature aggregation (RFA) for efficient identity and position embedding, serving as an extreme ablation study regarding GNN feature aggregation. RFA (i) adopts a spectral-based GNN without learnable parameters as its backbone, (ii) only uses random noises as inputs, and (iii) derives embeddings via just one feed-forward propagation (FFP). Inspired by degree-corrected spectral clustering, we further introduce a degree correction mechanism to the GNN backbone. Surprisingly, our experiments demonstrate that two variants of RFA with high- and low-pass filters can respectively derive informative identity and position embeddings via just one FFP (i.e., without any training). As a result, RFA can achieve a better trade-off between quality and efficiency for both identity and position embedding over various baselines.

Accepted by ACM SIGKDD 2025

Identifying super-spreaders can be framed as a subtask of the influence maximisation problem. It seeks to pinpoint agents within a network that, if selected as single diffusion seeds, disseminate information most effectively. Multilayer networks, a specific class of heterogeneous graphs, can capture diverse types of interactions (e.g., physical-virtual or professional-social), and thus offer a more accurate representation of complex relational structures. In this work, we introduce a novel approach to identifying super-spreaders in such networks by leveraging graph neural networks. To this end, we construct a dataset by simulating information diffusion across hundreds of networks - to the best of our knowledge, the first of its kind tailored specifically to multilayer networks. We further formulate the task as a variation of the ranking prediction problem based on a four-dimensional vector that quantifies each agent's spreading potential: (i) the number of activations; (ii) the duration of the diffusion process; (iii) the peak number of activations; and (iv) the simulation step at which this peak occurs. Our model, TopSpreadersNetwork, comprises a relationship-agnostic encoder and a custom aggregation layer. This design enables generalisation to previously unseen data and adapts to varying graph sizes. In an extensive evaluation, we compare our model against classic centrality-based heuristics and competitive deep learning methods. The results, obtained across a broad spectrum of real-world and synthetic multilayer networks, demonstrate that TopSpreadersNetwork achieves superior performance in identifying high-impact nodes, while also offering improved interpretability through its structured output.

The rapid advancement of machine learning and artificial intelligence (AI)-driven techniques is revolutionizing materials discovery, property prediction, and material design by minimizing human intervention and accelerating scientific progress. This review provides a comprehensive overview of smart, machine learning (ML)-driven approaches, emphasizing their role in predicting material properties, discovering novel compounds, and optimizing material structures. Key methodologies ranging from deep learning, graph neural networks, and Bayesian optimization to automated generative models, such as generative adversarial networks (GANs) and variational autoencoders (VAEs) enable the autonomous design of materials with tailored functionalities. By leveraging AutoML frameworks (e.g., AutoGluon, TPOT, and H2O.ai), researchers can automate the model selection, hyperparameter tuning, and feature engineering, significantly improving the efficiency of materials informatics. Furthermore, the integration of AI-driven robotic laboratories and high-throughput computing has established a fully automated pipeline for rapid synthesis and experimental validation, drastically reducing the time and cost of material discovery. This review highlights real-world applications of automated ML-driven approaches in predicting mechanical, thermal, electrical, and optical properties of materials, demonstrating successful cases in superconductors, catalysts, photovoltaics, and energy storage systems. We also address key challenges, such as data quality, interpretability, and the integration of AutoML with quantum computing, which are essential for future advancements. Ultimately, the synergy between AI, automated experimentation, and computational modeling transforms the way the materials are discovered, optimized, and designed, paving the way for next-generation innovations in energy, electronics, and nanotechnology.

Despite plentiful successes achieved by graph representation learning in various domains, the training of graph neural networks (GNNs) still remains tenaciously challenging due to the tremendous computational overhead needed for sizable graphs in practice. Recently, graph data distillation (GDD), which seeks to distill large graphs into compact and informative ones, has emerged as a promising technique to enable efficient GNN training. However, most existing GDD works rely on heuristics that align model gradients or representation distributions on condensed and original graphs, leading to compromised result quality, expensive training for distilling large graphs, or both. Motivated by this, this paper presents an efficient and effective GDD approach, ClustGDD. Under the hood, ClustGDD resorts to synthesizing the condensed graph and node attributes through fast and theoretically-grounded clustering that minimizes the within-cluster sum of squares and maximizes the homophily on the original graph. The fundamental idea is inspired by our empirical and theoretical findings unveiling the connection between clustering and empirical condensation quality using Fr'echet Inception Distance, a well-known quality metric for synthetic images. Furthermore, to mitigate the adverse effects caused by the homophily-based clustering, ClustGDD refines the nodal attributes of the condensed graph with a small augmentation learned via class-aware graph sampling and consistency loss. Our extensive experiments exhibit that GNNs trained over condensed graphs output by ClustGDD consistently achieve superior or comparable performance to state-of-the-art GDD methods in terms of node classification on five benchmark datasets, while being orders of magnitude faster.

This is the technical report of the paper "Simple yet Effective Graph Distillation via Clustering" accepted by KDD 2025

Legal case retrieval plays a pivotal role in the legal domain by facilitating the efficient identification of relevant cases, supporting legal professionals and researchers to propose legal arguments and make informed decision-making. To improve retrieval accuracy, the Competition on Legal Information Extraction and Entailment (COLIEE) is held annually, offering updated benchmark datasets for evaluation. This paper presents a detailed description of CaseLink, the method employed by UQLegalAI, the second highest team in Task 1 of COLIEE 2025. The CaseLink model utilises inductive graph learning and Global Case Graphs to capture the intrinsic case connectivity to improve the accuracy of legal case retrieval. Specifically, a large language model specialized in text embedding is employed to transform legal texts into embeddings, which serve as the feature representations of the nodes in the constructed case graph. A new contrastive objective, incorporating a regularization on the degree of case nodes, is proposed to leverage the information within the case reference relationship for model optimization. The main codebase used in our method is based on an open-sourced repo of CaseLink: https://github.com/yanran-tang/CaseLink.

While graph neural networks (GNNs) have shown remarkable performance across diverse graph-related tasks, their high-dimensional hidden representations render them black boxes. In this work, we propose Graph Lingual Network (GLN), a GNN built on large language models (LLMs), with hidden representations in the form of human-readable text. Through careful prompt design, GLN incorporates not only the message passing module of GNNs but also advanced GNN techniques, including graph attention and initial residual connection. The comprehensibility of GLN's hidden representations enables an intuitive analysis of how node representations change (1) across layers and (2) under advanced GNN techniques, shedding light on the inner workings of GNNs. Furthermore, we demonstrate that GLN achieves strong zero-shot performance on node classification and link prediction, outperforming existing LLM-based baseline methods.

Code and datasets are in https://github.com/kswoo97/GLN-Code

Recent progress in multimodal graph neural networks has demonstrated that augmenting atomic XYZ geometries with textual chemical descriptors can enhance predictive accuracy across a range of electronic and thermodynamic properties. However, naively appending large sets of heterogeneous descriptors often degrades performance on tasks sensitive to molecular shape or symmetry, and undermines interpretability. xChemAgents proposes a cooperative agent framework that injects physics-aware reasoning into multimodal property prediction. xChemAgents comprises two language-model-based agents: a Selector, which adaptively identifies a sparse, weighted subset of descriptors relevant to each target, and provides a natural language rationale; and a Validator, which enforces physical constraints such as unit consistency and scaling laws through iterative dialogue. On standard benchmark datasets, xChemAgents achieves up to a 22% reduction in mean absolute error over strong baselines, while producing faithful, human-interpretable explanations. Experiment results highlight the potential of cooperative, self-verifying agents to enhance both accuracy and transparency in foundation-model-driven materials science. The implementation and accompanying dataset are available anonymously at https://github.com/KurbanIntelligenceLab/xChemAgents.

Submitted to ICML 2025 Workshop on MAS

Molecular representation is a critical element in our understanding of the physical world and the foundation for modern molecular machine learning. Previous molecular machine learning models have employed strings, fingerprints, global features, and simple molecular graphs that are inherently information-sparse representations. However, as the complexity of prediction tasks increases, the molecular representation needs to encode higher fidelity information. This work introduces a novel approach to infusing quantum-chemical-rich information into molecular graphs via stereoelectronic effects, enhancing expressivity and interpretability. Learning to predict the stereoelectronics-infused representation with a tailored double graph neural network workflow enables its application to any downstream molecular machine learning task without expensive quantum chemical calculations. We show that the explicit addition of stereoelectronic information significantly improves the performance of message-passing 2D machine learning models for molecular property prediction. We show that the learned representations trained on small molecules can accurately extrapolate to much larger molecular structures, yielding chemical insight into orbital interactions for previously intractable systems, such as entire proteins, opening new avenues of molecular design. Finally, we have developed a web application (simg.cheme.cmu.edu) where users can rapidly explore stereoelectronic information for their own molecular systems.

We present DYMAG, a graph neural network based on a novel form of message aggregation. Standard message-passing neural networks, which often aggregate local neighbors via mean-aggregation, can be regarded as convolving with a simple rectangular waveform which is non-zero only on 1-hop neighbors of every vertex. Here, we go beyond such local averaging. We will convolve the node features with more sophisticated waveforms generated using dynamics such as the heat equation, wave equation, and the Sprott model (an example of chaotic dynamics). Furthermore, we use snapshots of these dynamics at different time points to create waveforms at many effective scales. Theoretically, we show that these dynamic waveforms can capture salient information about the graph including connected components, connectivity, and cycle structures even with no features. Empirically, we test DYMAG on both real and synthetic benchmarks to establish that DYMAG outperforms baseline models on recovery of graph persistence, generating parameters of random graphs, as well as property prediction for proteins, molecules and materials. Our code is available at https://github.com/KrishnaswamyLab/DYMAG.

Graph Neural Networks (GNNs) have become powerful tools for learning from graph-structured data, finding applications across diverse domains. However, as graph sizes and connectivity increase, standard GNN training methods face significant computational and memory challenges, limiting their scalability and efficiency. In this paper, we present a novel framework for efficient multiscale training of GNNs. Our approach leverages hierarchical graph representations and subgraphs, enabling the integration of information across multiple scales and resolutions. By utilizing coarser graph abstractions and subgraphs, each with fewer nodes and edges, we significantly reduce computational overhead during training. Building on this framework, we propose a suite of scalable training strategies, including coarse-to-fine learning, subgraph-to-full-graph transfer, and multiscale gradient computation. We also provide some theoretical analysis of our methods and demonstrate their effectiveness across various datasets and learning tasks. Our results show that multiscale training can substantially accelerate GNN training for large scale problems while maintaining, or even improving, predictive performance.

Message-passing graph neural networks (MPNNs) and structural features (SFs) are cornerstones for the link prediction task. However, as a common and intuitive mode of understanding, the potential of visual perception has been overlooked in the MPNN community. For the first time, we equip MPNNs with vision structural awareness by proposing an effective framework called Graph Vision Network (GVN), along with a more efficient variant (E-GVN). Extensive empirical results demonstrate that with the proposed frameworks, GVN consistently benefits from the vision enhancement across seven link prediction datasets, including challenging large-scale graphs. Such improvements are compatible with existing state-of-the-art (SOTA) methods and GVNs achieve new SOTA results, thereby underscoring a promising novel direction for link prediction.

Recent advances in Vision-Language Models (VLMs) have shown promising capabilities in interpreting visualized graph data, offering a new perspective for graph-structured reasoning beyond traditional Graph Neural Networks (GNNs). However, existing studies focus primarily on single-graph reasoning, leaving the critical challenge of multi-graph joint reasoning underexplored. In this work, we introduce the first comprehensive benchmark designed to evaluate and enhance the multi-graph reasoning abilities of VLMs. Our benchmark covers four common graph types-knowledge graphs, flowcharts, mind maps, and route maps-and supports both homogeneous and heterogeneous graph groupings with tasks of increasing complexity. We evaluate several state-of-the-art VLMs under a multi-dimensional scoring framework that assesses graph parsing, reasoning consistency, and instruction-following accuracy. Additionally, we fine-tune multiple open-source models and observe consistent improvements, confirming the effectiveness of our dataset. This work provides a principled step toward advancing multi-graph understanding and reveals new opportunities for cross-modal graph intelligence.

Combinatorial optimization (CO) problems arise across a broad spectrum of domains, including medicine, logistics, and manufacturing. While exact solutions are often computationally infeasible, many practical applications require high-quality solutions within a given time budget. To address this, we propose a learning-based approach that enhances existing non-learned approximation algorithms for CO. Specifically, we parameterize these approximation algorithms and train graph neural networks (GNNs) to predict parameter values that yield near-optimal solutions. Our method is trained end-to-end in a self-supervised fashion, using a novel gradient estimation scheme that treats the approximation algorithm as a black box. This approach combines the strengths of learning and traditional algorithms: the GNN learns from data to guide the algorithm toward better solutions, while the approximation algorithm ensures feasibility. We validate our method on two well-known combinatorial optimization problems: the travelling salesman problem (TSP) and the minimum k-cut problem. Our results demonstrate that the proposed approach is competitive with state-of-the-art learned CO solvers.

Preliminary work, under review

Graph Neural Network-based methods face privacy leakage risks due to the introduction of topological structures about the targets, which allows attackers to bypass the target's prior knowledge of the sensitive attributes and realize membership inference attacks (MIA) by observing and analyzing the topology distribution. As privacy concerns grow, the assumption of MIA, which presumes that attackers can obtain an auxiliary dataset with the same distribution, is increasingly deviating from reality. In this paper, we categorize the distribution diversity issue in real-world MIA scenarios as an Out-Of-Distribution (OOD) problem, and propose a novel Graph OOD Membership Inference Attack (GOOD-MIA) to achieve cross-domain graph attacks. Specifically, we construct shadow subgraphs with distributions from different domains to model the diversity of real-world data. We then explore the stable node representations that remain unchanged under external influences and consider eliminating redundant information from confounding environments and extracting task-relevant key information to more clearly distinguish between the characteristics of training data and unseen data. This OOD-based design makes cross-domain graph attacks possible. Finally, we perform risk extrapolation to optimize the attack's domain adaptability during attack inference to generalize the attack to other domains. Experimental results demonstrate that GOOD-MIA achieves superior attack performance in datasets designed for multiple domains.

Accepted by the 34th International Joint Conference on Artificial Intelligence (IJCAI-25)

Understanding pain-related facial behaviors is essential for digital healthcare in terms of effective monitoring, assisted diagnostics, and treatment planning, particularly for patients unable to communicate verbally. Existing data-driven methods of detecting pain from facial expressions are limited due to interpretability and severity quantification. To this end, we propose GraphAU-Pain, leveraging a graph-based framework to model facial Action Units (AUs) and their interrelationships for pain intensity estimation. AUs are represented as graph nodes, with co-occurrence relationships as edges, enabling a more expressive depiction of pain-related facial behaviors. By utilizing a relational graph neural network, our framework offers improved interpretability and significant performance gains. Experiments conducted on the publicly available UNBC dataset demonstrate the effectiveness of the GraphAU-Pain, achieving an F1-score of 66.21% and accuracy of 87.61% in pain intensity estimation.

Traditional graph neural networks (GNNs), which rely on homophily-driven message passing, struggle with heterophilic graphs where connected nodes exhibit dissimilar features and different labels. While existing methods address heterophily through graph structure refinement or adaptation of neighbor aggregation functions, they often overlook the semantic potential of node text, rely on suboptimal message representation for propagation and compromise performance on homophilic graphs. To address these limitations, we propose a novel language model (LM)-enhanced message passing approach for heterophilic graph leaning (LEMP4HG). Specifically, in the context of text-attributed graph, we provide paired node texts for LM to generate their connection analysis, which are encoded and then fused with paired node textual embeddings through a gating mechanism. The synthesized messages are semantically enriched and adaptively balanced with both nodes' information, which mitigates contradictory signals when neighbor aggregation in heterophilic regions. Furthermore, we introduce an active learning strategy guided by our heuristic MVRD (Modulated Variation of Reliable Distance), selectively enhancing node pairs suffer most from message passing, reducing the cost of analysis generation and side effects on homophilic regions. Extensive experiments validate that our approach excels on heterophilic graphs and performs robustly on homophilic ones, with a graph convolutional network (GCN) backbone and a practical budget.

Residual connections and normalization layers have become standard design choices for graph neural networks (GNNs), and were proposed as solutions to the mitigate the oversmoothing problem in GNNs. However, how exactly these methods help alleviate the oversmoothing problem from a theoretical perspective is not well understood. In this work, we provide a formal and precise characterization of (linearized) GNNs with residual connections and normalization layers. We establish that (a) for residual connections, the incorporation of the initial features at each layer can prevent the signal from becoming too smooth, and determines the subspace of possible node representations; (b) batch normalization prevents a complete collapse of the output embedding space to a one-dimensional subspace through the individual rescaling of each column of the feature matrix. This results in the convergence of node representations to the top-$k$ eigenspace of the message-passing operator; (c) moreover, we show that the centering step of a normalization layer -- which can be understood as a projection -- alters the graph signal in message-passing in such a way that relevant information can become harder to extract. We therefore introduce a novel, principled normalization layer called GraphNormv2 in which the centering step is learned such that it does not distort the original graph signal in an undesirable way. Experimental results confirm the effectiveness of our method.

The growing adoption of Graph Neural Networks (GNNs) in high-stakes domains like healthcare and finance demands reliable explanations of their decision-making processes. While inherently interpretable GNN architectures like Graph Multi-linear Networks (GMT) have emerged, they remain vulnerable to generating explanations based on spurious correlations, potentially undermining trust in critical applications. We present MetaGMT, a meta-learning framework that enhances explanation fidelity through a novel bi-level optimization approach. We demonstrate that MetaGMT significantly improves both explanation quality (AUC-ROC, Precision@K) and robustness to spurious patterns, across BA-2Motifs, MUTAG, and SP-Motif benchmarks. Our approach maintains competitive classification accuracy while producing more faithful explanations (with an increase up to 8% of Explanation ROC on SP-Motif 0.5) compared to baseline methods. These advancements in interpretability could enable safer deployment of GNNs in sensitive domains by (1) facilitating model debugging through more reliable explanations, (2) supporting targeted retraining when biases are identified, and (3) enabling meaningful human oversight. By addressing the critical challenge of explanation reliability, our work contributes to building more trustworthy and actionable GNN systems for real-world applications.

8 Pages Main Content, 10 Pages including Appendix. 1 Figure, 7 Tables

Real-world graph data often follows long-tailed distributions, making it difficult for Graph Neural Networks (GNNs) to generalize well across both head and tail classes. Recent advances in Vicinal Risk Minimization (VRM) have shown promise in mitigating class imbalance with numeric interpolation; however, existing approaches largely rely on embedding-space arithmetic, which fails to capture the rich semantics inherent in text-attributed graphs. In this work, we propose our method, SaVe-TAG (Semantic-aware Vicinal Risk Minimization for Long-Tailed Text-Attributed Graphs), a novel VRM framework that leverages Large Language Models (LLMs) to perform text-level interpolation, generating on-manifold, boundary-enriching synthetic samples for minority classes. To mitigate the risk of noisy generation, we introduce a confidence-based edge assignment mechanism that uses graph topology as a natural filter to ensure structural consistency. We provide theoretical justification for our method and conduct extensive experiments on benchmark datasets, showing that our approach consistently outperforms both numeric interpolation and prior long-tailed node classification baselines. Our results highlight the importance of integrating semantic and structural signals for balanced and effective learning on text-attributed graphs.

Federated Graph Learning (FGL) empowers clients to collaboratively train Graph neural networks (GNNs) in a distributed manner while preserving data privacy. However, FGL methods usually require that the graph data owned by all clients is homophilic to ensure similar neighbor distribution patterns of nodes. Such an assumption ensures that the learned knowledge is consistent across the local models from all clients. Therefore, these local models can be properly aggregated as a global model without undermining the overall performance. Nevertheless, when the neighbor distribution patterns of nodes vary across different clients (e.g., when clients hold graphs with different levels of heterophily), their local models may gain different and even conflict knowledge from their node-level predictive tasks. Consequently, aggregating these local models usually leads to catastrophic performance deterioration on the global model. To address this challenge, we propose FedHERO, an FGL framework designed to harness and share insights from heterophilic graphs effectively. At the heart of FedHERO is a dual-channel GNN equipped with a structure learner, engineered to discern the structural knowledge encoded in the local graphs. With this specialized component, FedHERO enables the local model for each client to identify and learn patterns that are universally applicable across graphs with different patterns of node neighbor distributions. FedHERO not only enhances the performance of individual client models by leveraging both local and shared structural insights but also sets a new precedent in this field to effectively handle graph data with various node neighbor distribution patterns. We conduct extensive experiments to validate the superior performance of FedHERO against existing alternatives.

Deepfake technology poses increasing risks such as privacy invasion and identity theft. To address these threats, we propose WaveGuard, a proactive watermarking framework that enhances robustness and imperceptibility via frequency-domain embedding and graph-based structural consistency. Specifically, we embed watermarks into high-frequency sub-bands using Dual-Tree Complex Wavelet Transform (DT-CWT) and employ a Structural Consistency Graph Neural Network (SC-GNN) to preserve visual quality. We also design an attention module to refine embedding precision. Experimental results on face swap and reenactment tasks demonstrate that WaveGuard outperforms state-of-the-art methods in both robustness and visual quality. Code is available at https://github.com/vpsg-research/WaveGuard.

12 pages, 6 figures, 5 tables

Researchers have proposed various methods of incorporating more structured information into the design of Graph Neural Networks (GNNs) to enhance their expressiveness. However, these methods are either computationally expensive or lacking in provable expressiveness. In this paper, we observe that the chords increase the complexity of the graph structure while contributing little useful information in many cases. In contrast, chordless structures are more efficient and effective for representing the graph. Therefore, when leveraging the information of cycles, we choose to omit the chords. Accordingly, we propose a Chordless Structure-based Graph Neural Network (CSGNN) and prove that its expressiveness is strictly more powerful than the k-hop GNN (KPGNN) with polynomial complexity. Experimental results on real-world datasets demonstrate that CSGNN outperforms existing GNNs across various graph tasks while incurring lower computational costs and achieving better performance than the GNNs of 3-WL expressiveness.

Foundation models are pretrained on large-scale corpora to learn generalizable patterns across domains and tasks -- such as contours, textures, and edges in images, or tokens and sentences in text. In contrast, discovering such generalities in graph-structured data, especially across heterogeneous graph tasks, remains an open challenge. To address this, we propose a novel approach to cross-task generalization in graphs via task-trees, which serve as unified learning instances aligning node-, edge-, and graph-level tasks. We theoretically analyze the stability, transferability, and generalization properties of task-trees, showing that pretraining a graph neural network (GNN) on diverse task-trees with a reconstruction objective induces transferable knowledge. This enables efficient adaptation to downstream tasks with minimal fine-tuning. To validate our framework, we introduce Graph Generality Identifier on Task-Trees (GIT), a graph foundation model that demonstrates strong performance on over 30 graphs across five domains via fine-tuning, in-context learning, and zero-shot generalization. Code and data are available at https://github.com/Zehong-Wang/GIT.

Accepted by ICML 2025

Graph learning tasks often hinge on identifying key substructure patterns -- such as triadic closures in social networks or benzene rings in molecular graphs -- that underpin downstream performance. However, most existing graph neural networks (GNNs) rely on message passing, which aggregates local neighborhood information iteratively and struggles to explicitly capture such fundamental motifs, like triangles, k-cliques, and rings. This limitation hinders both expressiveness and long-range dependency modeling. In this paper, we introduce the Neural Graph Pattern Machine (GPM), a novel framework that bypasses message passing by learning directly from graph substructures. GPM efficiently extracts, encodes, and prioritizes task-relevant graph patterns, offering greater expressivity and improved ability to capture long-range dependencies. Empirical evaluations across four standard tasks -- node classification, link prediction, graph classification, and graph regression -- demonstrate that GPM outperforms state-of-the-art baselines. Further analysis reveals that GPM exhibits strong out-of-distribution generalization, desirable scalability, and enhanced interpretability. Code and datasets are available at: https://github.com/Zehong-Wang/GPM.

Accepted by ICML 2025

Graph Contrastive Learning (GCL), which fuses graph neural networks with contrastive learning, has evolved as a pivotal tool in user-item recommendations. While promising, existing GCL methods often lack explicit modeling of hierarchical item structures, which represent item similarities across varying resolutions. Such hierarchical item structures are ubiquitous in various items (e.g., online products and local businesses), and reflect their inherent organizational properties that serve as critical signals for enhancing recommendation accuracy. In this paper, we propose Hierarchical Graph Contrastive Learning (HGCL), a novel GCL method that incorporates hierarchical item structures for user-item recommendations. First, HGCL pre-trains a GCL module using cross-layer contrastive learning to obtain user and item representations. Second, HGCL employs a representation compression and clustering method to construct a two-hierarchy user-item bipartite graph. Ultimately, HGCL fine-tunes user and item representations by learning on the hierarchical graph, and then provides recommendations based on user-item interaction scores. Experiments on three widely adopted benchmark datasets ranging from 70K to 382K nodes confirm the superior performance of HGCL over existing baseline models, highlighting the contribution of hierarchical item structures in enhancing GCL methods for recommendation tasks.

Recent studies have shown that graph neural networks (GNNs) are vulnerable to adversarial attacks, posing significant challenges to their deployment in safety-critical scenarios. This vulnerability has spurred a growing focus on designing robust GNNs. Despite this interest, current advancements have predominantly relied on empirical trial and error, resulting in a limited understanding of the robustness of GNNs against adversarial attacks. To address this issue, we conduct the first large-scale systematic study on the adversarial robustness of GNNs by considering the patterns of input graphs, the architecture of GNNs, and their model capacity, along with discussions on sensitive neurons and adversarial transferability. This work proposes a comprehensive empirical framework for analyzing the adversarial robustness of GNNs. To support the analysis of adversarial robustness in GNNs, we introduce two evaluation metrics: the confidence-based decision surface and the accuracy-based adversarial transferability rate. Through experimental analysis, we derive 11 actionable guidelines for designing robust GNNs, enabling model developers to gain deeper insights. The code of this study is available at https://github.com/star4455/GraphRE.

Graph Neural Networks (GNNs) have demonstrated remarkable effectiveness on graph-based tasks. However, their predictive confidence is often miscalibrated, typically exhibiting under-confidence, which harms the reliability of their decisions. Existing calibration methods for GNNs normally introduce additional calibration components, which fail to capture the intrinsic relationship between the model and the prediction confidence, resulting in limited theoretical guarantees and increased computational overhead. To address this issue, we propose a simple yet efficient graph calibration method. We establish a unified theoretical framework revealing that model confidence is jointly governed by class-centroid-level and node-level calibration at the final layer. Based on this insight, we theoretically show that reducing the weight decay of the final-layer parameters alleviates GNN under-confidence by acting on the class-centroid level, while node-level calibration acts as a finer-grained complement to class-centroid level calibration, which encourages each test node to be closer to its predicted class centroid at the final-layer representations. Extensive experiments validate the superiority of our method.

Graph Anomaly Detection (GAD) in heterogeneous networks presents unique challenges due to node and edge heterogeneity. Existing Graph Neural Network (GNN) methods primarily focus on homogeneous GAD and thus fail to address three key issues: (C1) Capturing abnormal signal and rich semantics across diverse meta-paths; (C2) Retaining high-frequency content in HIN dimension alignment; and (C3) Learning effectively from difficult anomaly samples with class imbalance. To overcome these, we propose ChiGAD, a spectral GNN framework based on a novel Chi-Square filter, inspired by the wavelet effectiveness in diverse domains. Specifically, ChiGAD consists of: (1) Multi-Graph Chi-Square Filter, which captures anomalous information via applying dedicated Chi-Square filters to each meta-path graph; (2) Interactive Meta-Graph Convolution, which aligns features while preserving high-frequency information and incorporates heterogeneous messages by a unified Chi-Square Filter; and (3) Contribution-Informed Cross-Entropy Loss, which prioritizes difficult anomalies to address class imbalance. Extensive experiments on public and industrial datasets show that ChiGAD outperforms state-of-the-art models on multiple metrics. Additionally, its homogeneous variant, ChiGNN, excels on seven GAD datasets, validating the effectiveness of Chi-Square filters. Our code is available at https://github.com/HsipingLi/ChiGAD.

Large Vision-Language Models (LVLMs) with discrete image tokenizers unify multimodal representations by encoding visual inputs into a finite set of tokens. Despite their effectiveness, we find that these models still hallucinate non-existent objects. We hypothesize that this may be due to visual priors induced during training: When certain image tokens frequently co-occur in the same spatial regions and represent shared objects, they become strongly associated with the verbalizations of those objects. As a result, the model may hallucinate by evoking visually absent tokens that often co-occur with present ones. To test this assumption, we construct a co-occurrence graph of image tokens using a segmentation dataset and employ a Graph Neural Network (GNN) with contrastive learning followed by a clustering method to group tokens that frequently co-occur in similar visual contexts. We find that hallucinations predominantly correspond to clusters whose tokens dominate the input, and more specifically, that the visually absent tokens in those clusters show much higher correlation with hallucinated objects compared to tokens present in the image. Based on this observation, we propose a hallucination mitigation method that suppresses the influence of visually absent tokens by modifying latent image embeddings during generation. Experiments show our method reduces hallucinations while preserving expressivity. Code is available at https://github.com/weixingW/CGC-VTD/tree/main

Graph Neural Networks (GNNs) have shown promising results in modeling graphs in various tasks. The training of GNNs, especially on specialized tasks such as bioinformatics, demands extensive expert annotations, which are expensive and usually contain sensitive information of data providers. The trained GNN models are often shared for deployment in the real world. As neural networks can memorize the training samples, the model parameters of GNNs have a high risk of leaking private training data. Our theoretical analysis shows the strong connections between trained GNN parameters and the training graphs used, confirming the training graph leakage issue. However, explorations into training data leakage from trained GNNs are rather limited. Therefore, we investigate a novel problem of stealing graphs from trained GNNs. To obtain high-quality graphs that resemble the target training set, a graph diffusion model with diffusion noise optimization is deployed as a graph generator. Furthermore, we propose a selection method that effectively leverages GNN model parameters to identify training graphs from samples generated by the graph diffusion model. Extensive experiments on real-world datasets demonstrate the effectiveness of the proposed framework in stealing training graphs from the trained GNN.

Unsupervised graph anomaly detection aims at identifying rare patterns that deviate from the majority in a graph without the aid of labels, which is important for a variety of real-world applications. Recent advances have utilized Graph Neural Networks (GNNs) to learn effective node representations by aggregating information from neighborhoods. This is motivated by the hypothesis that nodes in the graph tend to exhibit consistent behaviors with their neighborhoods. However, such consistency can be disrupted by graph anomalies in multiple ways. Most existing methods directly employ GNNs to learn representations, disregarding the negative impact of graph anomalies on GNNs, resulting in sub-optimal node representations and anomaly detection performance. While a few recent approaches have redesigned GNNs for graph anomaly detection under semi-supervised label guidance, how to address the adverse effects of graph anomalies on GNNs in unsupervised scenarios and learn effective representations for anomaly detection are still under-explored. To bridge this gap, in this paper, we propose a simple yet effective framework for Guarding Graph Neural Networks for Unsupervised Graph Anomaly Detection (G3AD). Specifically, G3AD first introduces two auxiliary networks along with correlation constraints to guard the GNNs against inconsistent information encoding. Furthermore, G3AD introduces an adaptive caching module to guard the GNNs from directly reconstructing the observed graph data that contains anomalies. Extensive experiments demonstrate that our G3AD can outperform twenty state-of-the-art methods on both synthetic and real-world graph anomaly datasets, with flexible generalization ability in different GNN backbones.

Accepted by IEEE TNNLS (14 pages, 10 figures)

We propose ArtSAGENet, a novel multimodal architecture that integrates Graph Neural Networks (GNNs) and Convolutional Neural Networks (CNNs), to jointly learn visual and semantic-based artistic representations. First, we illustrate the significant advantages of multi-task learning for fine art analysis and argue that it is conceptually a much more appropriate setting in the fine art domain than the single-task alternatives. We further demonstrate that several GNN architectures can outperform strong CNN baselines in a range of fine art analysis tasks, such as style classification, artist attribution, creation period estimation, and tag prediction, while training them requires an order of magnitude less computational time and only a small amount of labeled data. Finally, through extensive experimentation we show that our proposed ArtSAGENet captures and encodes valuable relational dependencies between the artists and the artworks, surpassing the performance of traditional methods that rely solely on the analysis of visual content. Our findings underline a great potential of integrating visual content and semantics for fine art analysis and curation.

Published in the 29th ACM International Conference on Multimedia (MM '21). This is the camera-ready version. 10 pages, 4 figures

Deep reinforcement learning (DRL) has been widely used for dynamic algorithm configuration, particularly in evolutionary computation, which benefits from the adaptive update of parameters during the algorithmic execution. However, applying DRL to algorithm configuration for multi-objective combinatorial optimization (MOCO) problems remains relatively unexplored. This paper presents a novel graph neural network (GNN) based DRL to configure multi-objective evolutionary algorithms. We model the dynamic algorithm configuration as a Markov decision process, representing the convergence of solutions in the objective space by a graph, with their embeddings learned by a GNN to enhance the state representation. Experiments on diverse MOCO challenges indicate that our method outperforms traditional and DRL-based algorithm configuration methods in terms of efficacy and adaptability. It also exhibits advantageous generalizability across objective types and problem sizes, and applicability to different evolutionary computation methods.

Accepted at ICML 2025

This paper aims to understand how neural networks learn algorithmic reasoning by addressing two questions: How faithful are learned algorithms when they are effective, and why do neural networks fail to learn effective algorithms otherwise? To answer these questions, we use neural compilation, a technique that directly encodes a source algorithm into neural network parameters, enabling the network to compute the algorithm exactly. This enables comparison between compiled and conventionally learned parameters, intermediate vectors, and behaviors. This investigation is crucial for developing neural networks that robustly learn complexalgorithms from data. Our analysis focuses on graph neural networks (GNNs), which are naturally aligned with algorithmic reasoning tasks, specifically our choices of BFS, DFS, and Bellman-Ford, which cover the spectrum of effective, faithful, and ineffective learned algorithms. Commonly, learning algorithmic reasoning is framed as induction over synthetic data, where a parameterized model is trained on inputs, traces, and outputs produced by an underlying ground truth algorithm. In contrast, we introduce a neural compilation method for GNNs, which sets network parameters analytically, bypassing training. Focusing on GNNs leverages their alignment with algorithmic reasoning, extensive algorithmic induction literature, and the novel application of neural compilation to GNNs. Overall, this paper aims to characterize expressability-trainability gaps - a fundamental shortcoming in learning algorithmic reasoning. We hypothesize that inductive learning is most effective for parallel algorithms contained within the computational class \texttt{NC}.

Nowadays, numerous online platforms can be described as multi-modal heterogeneous networks (MMHNs), such as Douban's movie networks and Amazon's product review networks. Accurately categorizing nodes within these networks is crucial for analyzing the corresponding entities, which requires effective representation learning on nodes. However, existing multi-modal fusion methods often adopt either early fusion strategies which may lose the unique characteristics of individual modalities, or late fusion approaches overlooking the cross-modal guidance in GNN-based information propagation. In this paper, we propose a novel model for node classification in MMHNs, named Heterogeneous Graph Neural Network with Inter-Modal Attention (HGNN-IMA). It learns node representations by capturing the mutual influence of multiple modalities during the information propagation process, within the framework of heterogeneous graph transformer. Specifically, a nested inter-modal attention mechanism is integrated into the inter-node attention to achieve adaptive multi-modal fusion, and modality alignment is also taken into account to encourage the propagation among nodes with consistent similarities across all modalities. Moreover, an attention loss is augmented to mitigate the impact of missing modalities. Extensive experiments validate the superiority of the model in the node classification task, providing an innovative view to handle multi-modal data, especially when accompanied with network structures.

In the context of escalating safety concerns across various domains, the tasks of Video Anomaly Detection (VAD) and Video Anomaly Recognition (VAR) have emerged as critically important for applications in intelligent surveillance, evidence investigation, violence alerting, etc. These tasks, aimed at identifying and classifying deviations from normal behavior in video data, face significant challenges due to the rarity of anomalies which leads to extremely imbalanced data and the impracticality of extensive frame-level data annotation for supervised learning. This paper introduces a novel hierarchical graph neural network (GNN) based model MissionGNN that addresses these challenges by leveraging a state-of-the-art large language model and a comprehensive knowledge graph for efficient weakly supervised learning in VAR. Our approach circumvents the limitations of previous methods by avoiding heavy gradient computations on large multimodal models and enabling fully frame-level training without fixed video segmentation. Utilizing automated, mission-specific knowledge graph generation, our model provides a practical and efficient solution for real-time video analysis without the constraints of previous segmentation-based or multimodal approaches. Experimental validation on benchmark datasets demonstrates our model's performance in VAD and VAR, highlighting its potential to redefine the landscape of anomaly detection and recognition in video surveillance systems. The code is available here: https://github.com/c0510gy/MissionGNN.

Accepted to WACV 2025

Large language models (LLMs) have revolutionized natural language processing, yet their practical utility is often limited by persistent issues of hallucinations and outdated parametric knowledge. Although post-training model editing offers a pathway for dynamic updates, existing methods frequently suffer from overfitting and catastrophic forgetting. To tackle these challenges, we propose a novel framework that leverages hyperbolic geometry and graph neural networks for precise and stable model edits. We introduce HYPE (HYperbolic Parameter Editing), which comprises three key components: (i) Hyperbolic Graph Construction, which uses Poincar'e embeddings to represent knowledge triples in hyperbolic space, preserving hierarchical relationships and preventing unintended side effects by ensuring that edits to parent concepts do not inadvertently affect child concepts; (ii) M"obius-Transformed Updates, which apply hyperbolic addition to propagate edits while maintaining structural consistency within the hyperbolic manifold, unlike conventional Euclidean updates that distort relational distances; and (iii) Dual Stabilization, which combines gradient masking and periodic GNN parameter resetting to prevent catastrophic forgetting by focusing updates on critical parameters and preserving long-term knowledge. Experiments on CounterFact, CounterFact+, and MQuAKE with GPT-J and GPT2-XL demonstrate that HYPE significantly enhances edit stability, factual accuracy, and multi-hop reasoning.

Graph Neural Networks (GNNs) have become prominent methods for graph representation learning, demonstrating strong empirical results on diverse graph prediction tasks. In this paper, we introduce Convexified Message Passing Graph Neural Networks (CGNNs), a novel and general framework that combines the power of message-passing GNNs with the tractability of convex optimization. By mapping their nonlinear filters into a reproducing kernel Hilbert space, CGNNs transform training into a convex optimization problem, which can be solved efficiently and optimally by projected gradient methods. This convexity further allows the statistical properties of CGNNs to be analyzed accurately and rigorously. For two-layer CGNNs, we establish rigorous generalization guarantees, showing convergence to the performance of the optimal GNN. To scale to deeper architectures, we adopt a principled layer-wise training strategy. Experiments on benchmark datasets show that CGNNs significantly exceed the performance of leading GNN models, achieving 10 to 40 percent higher accuracy in most cases, underscoring their promise as a powerful and principled method with strong theoretical foundations. In rare cases where improvements are not quantitatively substantial, the convex models either slightly exceed or match the baselines, stressing their robustness and wide applicability. Though over-parameterization is often employed to enhance performance in nonconvex models, we show that our CGNNs framework yields shallow convex models that can surpass these models in both accuracy and resource efficiency.

Recent advances in graph machine learning (ML) with the introduction of Graph Neural Networks (GNNs) have led to a widespread interest in applying these approaches to business applications at scale. GNNs enable differentiable end-to-end (E2E) learning of model parameters given graph structure which enables optimization towards popular node, edge (link) and graph-level tasks. While the research innovation in new GNN layers and training strategies has been rapid, industrial adoption and utility of GNNs has lagged considerably due to the unique scale challenges that large-scale graph ML problems create. In this work, we share our approach to training, inference, and utilization of GNNs at Snapchat. To this end, we present GiGL (Gigantic Graph Learning), an open-source library to enable large-scale distributed graph ML to the benefit of researchers, ML engineers, and practitioners. We use GiGL internally at Snapchat to manage the heavy lifting of GNN workflows, including graph data preprocessing from relational DBs, subgraph sampling, distributed training, inference, and orchestration. GiGL is designed to interface cleanly with open-source GNN modeling libraries prominent in academia like PyTorch Geometric (PyG), while handling scaling and productionization challenges that make it easier for internal practitioners to focus on modeling. GiGL is used in multiple production settings, and has powered over 35 launches across multiple business domains in the last 2 years in the contexts of friend recommendation, content recommendation and advertising. This work details high-level design and tools the library provides, scaling properties, case studies in diverse business settings with industry-scale graphs, and several key lessons learned in employing graph ML at scale on large social data. GiGL is open-sourced at https://github.com/Snapchat/GiGL.

Recent advances in Artificial Intelligence have enabled multi-modal systems to model and translate diverse information spaces. Extending beyond text and vision, we introduce OneProt, a multi-modal AI for proteins that integrates structural, sequence, text, and binding site data. Using the ImageBind framework, OneProt aligns the latent spaces of protein modality encoders in a lightweight fine-tuning scheme that focuses on pairwise alignment with sequence data rather than requiring full matches. This novel approach comprises a mix of Graph Neural Networks and transformer architectures. It demonstrates strong performance in retrieval tasks and showcases the efficacy of multi-modal systems in Protein Machine Learning through a broad spectrum of downstream baselines, including enzyme function prediction and binding site analysis. Furthermore, OneProt enables the transfer of representational information from specialized encoders to the sequence encoder, enhancing capabilities for distinguishing evolutionarily related and unrelated sequences and exhibiting representational properties where evolutionarily related proteins align in similar directions within the latent space. In addition, we extensively investigate modality ablations to identify the encoders that contribute most to predictive performance, highlighting the significance of the binding site encoder, which has not been used in similar models previously. This work expands the horizons of multi-modal protein models, paving the way for transformative applications in drug discovery, biocatalytic reaction planning, and protein engineering.

34 pages, 7 figures, 11 tables

Early-exit mechanisms allow deep neural networks to halt inference as soon as classification confidence is high enough, adaptively trading depth for confidence, and thereby cutting latency and energy on easy inputs while retaining full-depth accuracy for harder ones. Similarly, adding early exit mechanisms to Graph Neural Networks (GNNs), the go-to models for graph-structured data, allows for dynamic trading depth for confidence on simple graphs while maintaining full-depth accuracy on harder and more complex graphs to capture intricate relationships. Although early exits have proven effective across various deep learning domains, their potential within GNNs in scenarios that require deep architectures while resisting over-smoothing and over-squashing remains largely unexplored. We unlock that potential by first introducing Symmetric-Anti-Symmetric Graph Neural Networks (SAS-GNN), whose symmetry-based inductive biases mitigate these issues and yield stable intermediate representations that can be useful to allow early exiting in GNNs. Building on this backbone, we present Early-Exit Graph Neural Networks (EEGNNs), which append confidence-aware exit heads that allow on-the-fly termination of propagation based on each node or the entire graph. Experiments show that EEGNNs preserve robust performance as depth grows and deliver competitive accuracy on heterophilic and long-range benchmarks, matching attention-based and asynchronous message-passing models while substantially reducing computation and latency. We plan to release the code to reproduce our experiments.

Graph Neural Networks (GNNs) have shown remarkable performance across various domains, yet they often struggle with model bias, particularly in the presence of class imbalance. This bias can lead to suboptimal performance and unfair predictions, especially for underrepresented classes. We introduce NeuBM (Neutral Bias Mitigation), a novel approach to mitigate model bias in GNNs through neutral input calibration. NeuBM leverages a dynamically updated neutral graph to estimate and correct the inherent biases of the model. By subtracting the logits obtained from the neutral graph from those of the input graph, NeuBM effectively recalibrates the model's predictions, reducing bias across different classes. Our method integrates seamlessly into existing GNN architectures and training procedures, requiring minimal computational overhead. Extensive experiments on multiple benchmark datasets demonstrate that NeuBM significantly improves the balanced accuracy and recall of minority classes, while maintaining strong overall performance. The effectiveness of NeuBM is particularly pronounced in scenarios with severe class imbalance and limited labeled data, where traditional methods often struggle. We provide theoretical insights into how NeuBM achieves bias mitigation, relating it to the concept of representation balancing. Our analysis reveals that NeuBM not only adjusts the final predictions but also influences the learning of balanced feature representations throughout the network.

Accepted to IJCAI 2025

The task of graph-level out-of-distribution (OOD) detection is crucial for deploying graph neural networks in real-world settings. In this paper, we observe a significant difference in the relationship between the largest and second-largest eigenvalues of the Laplacian matrix for in-distribution (ID) and OOD graph samples: \textit{OOD samples often exhibit anomalous spectral gaps (the difference between the largest and second-largest eigenvalues)}. This observation motivates us to propose SpecGap, an effective post-hoc approach for OOD detection on graphs. SpecGap adjusts features by subtracting the component associated with the second-largest eigenvalue, scaled by the spectral gap, from the high-level features (i.e., $\mathbf{X}-\left(\lambda_n-\lambda_{n-1}\right) \mathbf{u}{n-1} \mathbf{v}{n-1}^T$). SpecGap achieves state-of-the-art performance across multiple benchmark datasets. We present extensive ablation studies and comprehensive theoretical analyses to support our empirical results. As a parameter-free post-hoc method, SpecGap can be easily integrated into existing graph neural network models without requiring any additional training or model modification.

Accepted to IJCAI 2025

Time series segmentation (TSS) is one of the time series (TS) analysis techniques, that has received considerably less attention compared to other TS related tasks. In recent years, deep learning architectures have been introduced for TSS, however their reliance on sliding windows limits segmentation granularity due to fixed window sizes and strides. To overcome these challenges, we propose a new more granular TSS approach that utilizes the Weighted Dual Perspective Visbility Graph (WDPVG) TS into a graph and combines it with a Graph Attention Network (GAT). By transforming TS into graphs, we are able to capture different structural aspects of the data that would otherwise remain hidden. By utilizing the representation learning capabilities of Graph Neural Networks, our method is able to effectively identify meaningful segments within the TS. To better understand the potential of our approach, we also experimented with different TS-to-graph transformations and compared their performance. Our contributions include: a) formulating the TSS as a node classification problem on graphs; b) conducting an extensive analysis of various TS- to-graph transformations applied to TSS using benchmark datasets from the TSSB repository; c) providing the first detailed study on utilizing GNNs for analyzing graph representations of TS in the context of TSS; d) demonstrating the effectiveness of our method, which achieves an average F1 score of 0.97 across 59 diverse TSS benchmark datasets; e) outperforming the seq2point baseline method by 0.05 in terms of F1 score; and f) reducing the required training data compared to the baseline methods.

Multimodal out-of-context (OOC) misinformation is misinformation that repurposes real images with unrelated or misleading captions. Detecting such misinformation is challenging because it requires resolving the context of the claim before checking for misinformation. Many current methods, including LLMs and LVLMs, do not perform this contextualization step. LLMs hallucinate in absence of context or parametric knowledge. In this work, we propose a graph-based method that evaluates the consistency between the image and the caption by constructing two graph representations: an evidence graph, derived from online textual evidence, and a claim graph, from the claim in the caption. Using graph neural networks (GNNs) to encode and compare these representations, our framework then evaluates the truthfulness of image-caption pairs. We create datasets for our graph-based method, evaluate and compare our baseline model against popular LLMs on the misinformation detection task. Our method scores $93.05%$ detection accuracy on the evaluation set and outperforms the second-best performing method (an LLM) by $2.82%$, making a case for smaller and task-specific methods.

Large language models (LLMs) have been used in many zero-shot learning problems, with their strong generalization ability. Recently, adopting LLMs in text-attributed graphs (TAGs) has drawn increasing attention. However, the adoption of LLMs faces two major challenges: limited information on graph structure and unreliable responses. LLMs struggle with text attributes isolated from the graph topology. Worse still, they yield unreliable predictions due to both information insufficiency and the inherent weakness of LLMs (e.g., hallucination). Towards this end, this paper proposes a novel method named Dynamic Text Bundling Supervision (DENSE) that queries LLMs with bundles of texts to obtain bundle-level labels and uses these labels to supervise graph neural networks. Specifically, we sample a set of bundles, each containing a set of nodes with corresponding texts of close proximity. We then query LLMs with the bundled texts to obtain the label of each bundle. Subsequently, the bundle labels are used to supervise the optimization of graph neural networks, and the bundles are further refined to exclude noisy items. To justify our design, we also provide theoretical analysis of the proposed method. Extensive experiments across ten datasets validate the effectiveness of the proposed method.

To enhance the reliability and credibility of graph neural networks (GNNs) and improve the transparency of their decision logic, a new field of explainability of GNNs (XGNN) has emerged. However, two major limitations severely degrade the performance and hinder the generalizability of existing XGNN methods: they (a) fail to capture the complete decision logic of GNNs across diverse distributions in the entire dataset's sample space, and (b) impose strict prerequisites on edge properties and GNN internal accessibility. To address these limitations, we propose OPEN, a novel c\textbf{O}mprehensive and \textbf{P}rerequisite-free \textbf{E}xplainer for G\textbf{N}Ns. OPEN, as the first work in the literature, can infer and partition the entire dataset's sample space into multiple environments, each containing graphs that follow a distinct distribution. OPEN further learns the decision logic of GNNs across different distributions by sampling subgraphs from each environment and analyzing their predictions, thus eliminating the need for strict prerequisites. Experimental results demonstrate that OPEN captures nearly complete decision logic of GNNs, outperforms state-of-the-art methods in fidelity while maintaining similar efficiency, and enhances robustness in real-world scenarios.

Accepted by IJCAI 2025 AI4Tech Track

Mental disorders are among the most widespread diseases globally. Analyzing functional brain networks through functional magnetic resonance imaging (fMRI) is crucial for understanding mental disorder behaviors. Although existing fMRI-based graph neural networks (GNNs) have demonstrated significant potential in brain network feature extraction, they often fail to characterize complex relationships between brain regions and demographic information in mental disorders. To overcome these limitations, we propose a learnable NeuroTree framework that integrates a k-hop AGE-GCN with neural ordinary differential equations (ODEs) and contrastive masked functional connectivity (CMFC) to enhance similarities and dissimilarities of brain region distance. Furthermore, NeuroTree effectively decodes fMRI network features into tree structures, which improves the capture of high-order brain regional pathway features and enables the identification of hierarchical neural behavioral patterns essential for understanding disease-related brain subnetworks. Our empirical evaluations demonstrate that NeuroTree achieves state-of-the-art performance across two distinct mental disorder datasets. It provides valuable insights into age-related deterioration patterns, elucidating their underlying neural mechanisms.