Can I use this for materials science projects?

Absolutely. DeepChem includes specialized tools and models like CGCNN and MEGNet for predicting crystal and materials properties such as bandgap and formation energy.

Does this skill support Graph Neural Networks (GNNs)?

Yes, it provides native support for several GNN architectures including GCN, GAT, MPNN, and AttentiveFP, specifically optimized for molecular graph data.

Is MoleculeNet supported?

Yes, the skill provides quick access to over 30 curated benchmark datasets from MoleculeNet for classification, regression, and quantum property tasks.

Why use Scaffold Splitting instead of Random Splitting?

Scaffold splitting ensures that molecules with similar core structures are not split between training and test sets, which provides a more accurate measure of how a model will perform on truly novel molecules.

What is DeepChem used for in Claude Code?

DeepChem is used to apply machine learning to chemistry and biology, enabling Claude to predict molecular properties, analyze protein sequences, and design new materials.

DeepChem Molecular ML & Drug Discovery

Name: DeepChem Molecular ML & Drug Discovery
Author: jimmc414

byjimmc414

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324

データサイエンスとML

Facilitates molecular property prediction and drug discovery through specialized machine learning models and chemical data featurization.

概要

This skill integrates DeepChem into Claude's workflow to enable advanced machine learning for chemistry, materials science, and biology. It allows users to process molecular data like SMILES and SDF files, apply chemical featurizers, and implement complex models ranging from traditional Random Forests to state-of-the-art Graph Neural Networks. Ideal for researchers and data scientists, it streamlines drug discovery tasks like ADMET prediction, toxicity analysis, and materials property modeling using standardized benchmarks like MoleculeNet and scaffold-aware data splitting techniques.

主な機能

324 GitHub stars
Built-in access to MoleculeNet benchmarks for toxicity, solubility, and binding affinity.
Molecular featurization including ECFP, RDKit descriptors, and graph-based representations.
Support for transfer learning with pretrained models like ChemBERTa and GROVER.
Scaffold-aware data splitting to prevent data leakage in chemical modeling.
Implementation of specialized Graph Neural Networks including GCN, GAT, and MPNN.

ユースケース

Benchmarking model performance against standard MoleculeNet datasets for scientific research.
Predicting ADMET properties and toxicity for drug candidate molecules.
Training Graph Neural Networks on custom molecular datasets using SMILES or SDF files.

概要

主な機能

324 GitHub stars
Built-in access to MoleculeNet benchmarks for toxicity, solubility, and binding affinity.
Molecular featurization including ECFP, RDKit descriptors, and graph-based representations.
Support for transfer learning with pretrained models like ChemBERTa and GROVER.
Scaffold-aware data splitting to prevent data leakage in chemical modeling.
Implementation of specialized Graph Neural Networks including GCN, GAT, and MPNN.

ユースケース

Benchmarking model performance against standard MoleculeNet datasets for scientific research.
Predicting ADMET properties and toxicity for drug candidate molecules.
Training Graph Neural Networks on custom molecular datasets using SMILES or SDF files.