skills/claude-scientific-skills
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Timothy Kassis
2026-01-05 14:25:22 -08:00
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scientific-skills/deepchem/SKILL.md
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---
name: deepchem
description: "Molecular machine learning toolkit. Property prediction (ADMET, toxicity), GNNs (GCN, MPNN), MoleculeNet benchmarks, pretrained models, featurization, for drug discovery ML."
description: Molecular ML with diverse featurizers and pre-built datasets. Use for property prediction (ADMET, toxicity) with traditional ML or GNNs when you want extensive featurization options and MoleculeNet benchmarks. Best for quick experiments with pre-trained models, diverse molecular representations. For graph-first PyTorch workflows use torchdrug; for benchmark datasets use pytdc.
license: MIT license
metadata:
skill-author: K-Dense Inc.