sklearn.rst

Scikit-Learn Models

In addition to message passing neural networks, Chemprop also enables training and predicting with scikit-learn Random Forest and Support Vector Machine models applied to Morgan fingerprints.

Scikit-Learn Train

chemprop.sklearn_train.py contains functions for training scikit-learn models.

.. automodule:: chemprop.sklearn_train
   :members:

Scikit-Learn Predict

chemprop.sklearn_predict.py contains functions for training scikit-learn models.

.. automodule:: chemprop.sklearn_predict
   :members: