gu-yaowen

CurrMG

An efficient curriculum learning-based strategy for molecular graph learning

REDDA

REDDA: integrating multiple biological relations to heterogeneous graph neural network for drug-disease association prediction

MilGNet

MilGNet: Deep Multiple Instance Learning on Heterogeneous Graph for Drug-disease Association Prediction

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

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"

GNN-MTB

GNN-MTB: An Anti-Mycobacterium Drug Virtual Screening Method based on Graph Neural Network

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

Stroke_PSN

comp-lab-class-2023

Computational Physical Chemistry Lab 2023

gu-yaowen.github.io

gu-yaowen_.github.io

MGREL

gene disease prediction by ML

gu-yaowen

tox24_challenge_submission_yingkai_lab

submission from yingkai lab in the tox24 challenge