deepchem - Molecular machine learning with DeepChem
Load, featurize, model, evaluate, and predict molecular, materials, and biomolecular data with DeepChem.
Tags
Updated: 2026-10-03Capabilities
Typical Inputs
Typical Outputs
What this skill does
- Load molecular datasets
- Featurize molecular structures
- Split chemical datasets
- Train machine learning models
- Evaluate model performance
- Predict molecular properties
- Use benchmark datasets
- Apply pretrained models
Inputs
- SMILES strings
- SDF files
- Protein sequences
- DNA sequences
- Molecular images
- JSON datasets
- Task definitions
- Model configurations
Outputs
- Featurized datasets
- Trained models
- Evaluation metrics
- Molecular property predictions
- Benchmark results
Requirements
- Python environment
- DeepChem library
- Compatible machine learning dependencies