DeepGraphLearning/torchdrug
A powerful and flexible machine learning platform for drug discovery
Implements graph neural networks for molecular property prediction with native support for SMILES parsing and molecular scaffolding. Built on PyTorch with GPU acceleration and automatic differentiation, it provides pre-built datasets (Tox21, etc.), standard GNN architectures (GIN, etc.), and task abstractions for property prediction. Integrates with PyTorch Geometric for sparse tensor operations and Weights & Biases for experiment tracking.
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1,570
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Language
Python
License
Apache-2.0
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Last pushed
Aug 12, 2024
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