deepchem - Molecular machine learning with DeepChem
Load molecular and biological data, generate features, train models, evaluate predictions, and run benchmark workflows with DeepChem.
Tags
Updated: 2026-10-03Capabilities
Typical Inputs
Typical Outputs
What this skill does
- Load molecular datasets
- Featurize molecules and sequences
- Split datasets by scaffold
- Train molecular ML models
- Run MoleculeNet benchmarks
- Fine-tune pretrained models
- Evaluate model predictions
- Predict molecular properties
Inputs
- Molecular data files
- SMILES strings
- SDF files
- Protein or DNA sequences
- Task definitions
- Model configurations
- Pretrained model identifiers
Outputs
- Molecular features
- Processed datasets
- Trained models
- Property predictions
- Evaluation metrics
Requirements
- Python environment
- DeepChem library