torchdrug
Overview
TorchDrug is a comprehensive machine learning framework for drug discovery built on PyTorch. It provides graph-based molecular representations (atoms as nodes, bonds as edges), a library of graph neural network (GNN) architectures, benchmark datasets, and pretrained models for tasks including molecular property prediction, drug-target interaction, retrosynthesis, and generative molecular design. TorchDrug integrates with PyTorch Lightning and standard ML tooling, making
[Description truncada. Veja o README completo no GitHub.]