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PyTorch-native graph neural networks for molecules and proteins. Use when building custom GNN architectures for drug discovery, protein modeling, or knowledge…
TorchDrug Overview TorchDrug is a comprehensive PyTorch-based machine learning toolbox for drug discovery and molecular science. Apply graph neural networks, pre-trained models, and task definitions to molecules, proteins, and biological knowledge graphs, including molecular property prediction, protein modeling, knowledge graph reasoning, molecular generation, retrosynthesis planning, with 40+ curated datasets and 20+ model architectures. When to Use This Skill This skill should be used when working with: Data Types: SMILES strings or molecular structures Protein sequences or 3D structures (PDB files) Chemical reactions and retrosynthesis Biomedical knowledge graphs Drug discovery datasets
don't have the plugin yet? install it then click "run inline in claude" again.