torchdrug
TorchDrug is a PyTorch-based machine learning platform for drug discovery. Use it for graph-based molecular representation learning, molecular property prediction (ADMET, activity), retrosynthesis prediction, drug-target interaction (DTI) modeling, and pretraining on large molecular datasets. Provides GNN layers (GraphConv, GAT, MPNN), pretrained models, and benchmark datasets in a unified PyTorch-compatible API.
Installation and usage
TorchDrug is a PyTorch-based machine learning platform for drug discovery. Use it for graph-based molecular representation learning, molecular property prediction (ADMET, activity), retrosynthesis prediction, drug-target interaction (DTI) modeling, and pretraining on large molecular datasets. Provides GNN layers (GraphConv, GAT, MPNN), pretrained models, and benchmark datasets in a unified PyTorch-compatible API.
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skills use torchdrug