skills/claude-scientific-skills
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Timothy Kassis
2026-01-05 14:25:22 -08:00
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scientific-skills/torchdrug/SKILL.md
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---
name: torchdrug
description: "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."
description: PyTorch-native graph neural networks for molecules and proteins. Use when building custom GNN architectures for drug discovery, protein modeling, or knowledge graph reasoning. Best for custom model development, protein property prediction, retrosynthesis. For pre-trained models and diverse featurizers use deepchem; for benchmark datasets use pytdc.
license: Apache-2.0 license
metadata:
skill-author: K-Dense Inc.