deepchem - Run molecular machine learning with DeepChem
Loads and featurizes molecular data, trains and evaluates traditional ML or neural models, and predicts chemical, biological, and materials properties.
Tags
Updated: 2026-10-03Capabilities
Typical Inputs
Typical Outputs
What this skill does
- Load molecular datasets
- Featurize molecular structures
- Split molecular datasets
- Train predictive models
- Use pretrained models
- Evaluate model performance
- Predict molecular properties
Inputs
- SMILES strings
- SDF files
- Protein sequences
- Molecular images
- JSON datasets
- Molecular property labels
- Model configuration
- Benchmark dataset selection
Outputs
- Processed datasets
- Molecular features
- Trained models
- Property predictions
- Evaluation metrics
- Dataset splits
Requirements
- Python environment
- DeepChem library