gu-yaowen
Theoretical&Computational Chemistry in Department of Chemistry, New York University
New York University
Pinned Repositories
CurrMG
An efficient curriculum learning-based strategy for molecular graph learning
EquiVS
Employing Molecular Conformations for Ligand-based Virtual Screening with Equivariant Graph Neural Network and Deep Multiple Instance Learning
GGAP-CPI
Mitigating Activity Cliff-induced Discrepancies in Deep Learning of Compound-Protein Interaction
GNN-MTB
GNN-MTB: An Anti-Mycobacterium Drug Virtual Screening Method based on Graph Neural Network
MilGNet
MilGNet: Deep Multiple Instance Learning on Heterogeneous Graph for Drug-disease Association Prediction
miner-data
MTPredictor
A Drug Metabolite & Toxicity Property Predictor Based on Graph Neural Network
PED_pred
Characteristics and waiting time prediction for patients in the pediatric emergency department
REDDA
REDDA: integrating multiple biological relations to heterogeneous graph neural network for drug-disease association prediction
LLM_DDA
drug_disease
gu-yaowen's Repositories
gu-yaowen/CurrMG
An efficient curriculum learning-based strategy for molecular graph learning
gu-yaowen/REDDA
REDDA: integrating multiple biological relations to heterogeneous graph neural network for drug-disease association prediction
gu-yaowen/MilGNet
MilGNet: Deep Multiple Instance Learning on Heterogeneous Graph for Drug-disease Association Prediction
gu-yaowen/EquiVS
Employing Molecular Conformations for Ligand-based Virtual Screening with Equivariant Graph Neural Network and Deep Multiple Instance Learning
gu-yaowen/GGAP-CPI
Mitigating Activity Cliff-induced Discrepancies in Deep Learning of Compound-Protein Interaction
gu-yaowen/GNN-MTB
GNN-MTB: An Anti-Mycobacterium Drug Virtual Screening Method based on Graph Neural Network
gu-yaowen/miner-data
gu-yaowen/MTPredictor
A Drug Metabolite & Toxicity Property Predictor Based on Graph Neural Network
gu-yaowen/PED_pred
Characteristics and waiting time prediction for patients in the pediatric emergency department
gu-yaowen/Stroke_PSN
gu-yaowen/Anti-TB
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"
gu-yaowen/comp-lab-class-2023
Computational Physical Chemistry Lab 2023
gu-yaowen/gu-yaowen.github.io
gu-yaowen/gu-yaowen_.github.io
gu-yaowen/MGREL
gene disease prediction by ML
gu-yaowen/gu-yaowen