K. YAN
YKQ98
Postdoc @ Princeton CS
Languages
Top Repositories
Official code for Periodic Graph Transformers for Crystal Material Property Prediction (NeurIPS 2022)
Forked from AIRS repo (https://github.com/divelab/AIRS). The implementation of Complete and Efficient Graph Transformers for Crystal Material Property Prediction (ICLR 2024).
Forked from AIRS repo (https://github.com/divelab/AIRS). Mat2Seq (NeurIPS 2024) implementation.
Forked from AIRS repo (https://github.com/divelab/AIRS). The implementation of A Space Group Symmetry Informed Network for O(3) Equivariant Crystal Tensor Prediction (ICML 2024).
LatentDiff implementation forked from AIRS.
Repositories
26FAIR Chemistry's library of machine learning methods for chemistry
Official code for Periodic Graph Transformers for Crystal Material Property Prediction (NeurIPS 2022)
Forked from AIRS repo (https://github.com/divelab/AIRS). The implementation of Complete and Efficient Graph Transformers for Crystal Material Property Prediction (ICLR 2024).
A virtual lab of LLM agents for science research
Forked from AIRS repo (https://github.com/divelab/AIRS). Mat2Seq (NeurIPS 2024) implementation.
Forked from AIRS repo (https://github.com/divelab/AIRS). The implementation of A Space Group Symmetry Informed Network for O(3) Equivariant Crystal Tensor Prediction (ICML 2024).
LatentDiff implementation forked from AIRS.
Large language models to generate stable crystals.
MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.
Artificial Intelligence Research for Science (AIRS)
Python Materials Genomics (pymatgen) is a robust materials analysis code that defines classes for structures and molecules with support for many electronic structure codes. It powers the Materials Project.
An SE(3)-invariant autoencoder for generating the periodic structure of materials [ICLR 2022]
No description provided.
This project provides benchmark-performances for materials science applications including Artificial Intelligence (AI), Electronic Structure (ES), Force-field (FF), Quantum Computation (QC) and Experiments (EXP) methods.
Materials graph network with 3-body interactions featuring a DFT surrogate crystal relaxer and a state-of-the-art property predictor.
Implementation of GeoDiff: a Geometric Diffusion Model for Molecular Conformation Generation (ICLR 2022).
No description provided.
Official code for Score-Based Generative Modeling through Stochastic Differential Equations (ICLR 2021, Oral)
Graph Neural Network Library for PyTorch
Tensors and Dynamic neural networks in Python with strong GPU acceleration
Facebook AI Research Sequence-to-Sequence Toolkit written in Python.
Atomistic Line Graph Neural Network
No description provided.
JARVIS-Tools: an open-source software package for data-driven atomistic materials design
A library for graph deep learning research
Wise Keep--Java programming class project