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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"

comp-lab-class-2023

Computational Physical Chemistry Lab 2023

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

gu-yaowen

gu-yaowen.github.io

gu-yaowen_.github.io

mgrel

gene disease prediction by ML

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

stroke_psn