torchdrug

Graph-based drug discovery toolkit. Molecular property prediction (ADMET), protein modeling, knowledge graph reasoning, molecular generation, retrosynthesis, GNNs (GIN, GAT, SchNet), 40+ datasets, for PyTorch-based ML on molecules, proteins, and biomedical graphs.

drug-discoverygraph-neural-networksmolecular-modelingprotein-modeling

ovachiever

81

torch-geometric

Graph Neural Networks (PyG). Node/graph classification, link prediction, GCN, GAT, GraphSAGE, heterogeneous graphs, molecular property prediction, for geometric deep learning.

graph-neural-networkspytorchgeometric-deep-learningnode-classification

ovachiever

81

deepchem

Molecular machine learning toolkit. Property prediction (ADMET, toxicity), GNNs (GCN, MPNN), MoleculeNet benchmarks, pretrained models, featurization, for drug discovery ML.

molecular-featurizationdrug-discoverygraph-neural-networksmachine-learning

ovachiever

81

torch-geometric

Graph Neural Networks (PyG). Node/graph classification, link prediction, GCN, GAT, GraphSAGE, heterogeneous graphs, molecular property prediction, for geometric deep learning.

pythonmachine-learningpytorchgraph-neural-networks

K-Dense-AI

3,233360

torchdrug

Graph-based drug discovery toolkit. Molecular property prediction (ADMET), protein modeling, knowledge graph reasoning, molecular generation, retrosynthesis, GNNs (GIN, GAT, SchNet), 40+ datasets, for PyTorch-based ML on molecules, proteins, and biomedical graphs.

pythonmachine-learningcheminformaticsdrug-discovery

K-Dense-AI

3,233360

deepchem

Molecular machine learning toolkit. Property prediction (ADMET, toxicity), GNNs (GCN, MPNN), MoleculeNet benchmarks, pretrained models, featurization, for drug discovery ML.

machine-learningcheminformaticsdrug-discoverygraph-neural-networks

K-Dense-AI

3,233360