Bond-based machine learning polarizability model

Journal reference: J. K. Sowa, P. J. Rossky J. Chem. Theory Comput. 2024, 20, 22, 10071–10079

https://arxiv.org/abs/2410.14498

A Python implementation of the bond-based machine learning polarizability model.

The Run.ipynb jupyter notebook shows an example of a workflow for the training and testing of the model in the case of malonaldehyde (using only a subset of the data for expediency).