Yaowen Gu
gu-yaowen
Theoretical&Computational Chemistry in Department of Chemistry, New York University
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Top Repositories
An efficient curriculum learning-based strategy for molecular graph learning
REDDA: integrating multiple biological relations to heterogeneous graph neural network for drug-disease association prediction
MilGNet: Deep Multiple Instance Learning on Heterogeneous Graph for Drug-disease Association Prediction
Code and datasets for "Machine learning-led virtual screening indicates the anti-tuberculosis activity of aldoxorubicin and quarfloxin with verification by molecular docking, molecular dynamics simulations, and biological evaluations"
Mitigating Activity Cliff-induced Discrepancies in Deep Learning of Compound-Protein Interaction
Employing Molecular Conformations for Ligand-based Virtual Screening with Equivariant Graph Neural Network and Deep Multiple Instance Learning
Repositories
18An efficient curriculum learning-based strategy for molecular graph learning
MilGNet: Deep Multiple Instance Learning on Heterogeneous Graph for Drug-disease Association Prediction
Code and datasets for "Machine learning-led virtual screening indicates the anti-tuberculosis activity of aldoxorubicin and quarfloxin with verification by molecular docking, molecular dynamics simulations, and biological evaluations"
REDDA: integrating multiple biological relations to heterogeneous graph neural network for drug-disease association prediction
Mitigating Activity Cliff-induced Discrepancies in Deep Learning of Compound-Protein Interaction
Employing Molecular Conformations for Ligand-based Virtual Screening with Equivariant Graph Neural Network and Deep Multiple Instance Learning
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submission from yingkai lab in the tox24 challenge
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gene disease prediction by ML
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Computational Physical Chemistry Lab 2023
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GNN-MTB: An Anti-Mycobacterium Drug Virtual Screening Method based on Graph Neural Network
Characteristics and waiting time prediction for patients in the pediatric emergency department
A Drug Metabolite & Toxicity Property Predictor Based on Graph Neural Network