Predict molecular properties with ML
deepchemskillsetup L3★27,559
K-Dense-AI/scientific-agent-skills ↗What it does
Model molecular properties and train ML for drug discovery
Best for
End-to-end neural property prediction when graph models beat hand features.
Inputs
- · Molecular graphs
- · training datasets
- · property prediction target
Outputs
- · Trained molecular property models
- · predictions on new compounds
Requires
- · DeepChem library
- · TensorFlow/PyTorch
- · RDKit
Preconditions
Python, deep learning framework, training data
Failure modes
Overfitting on small datasets, poor featurization, GPU OOM
Trust signals
- · DeepChem upstream
- · Pre-built molecular graph featurizers