Producing chemically accurate atomic Gaussian process regression models by active learning for molecular simulation. - Matthew J. Burn; Paul L. A. Popelier (J. Comput. Chem., 2022)

Ichor: A Python library for computational chemistry data management and machine learning force field development. - Yulian T. Manchev; Matthew J. Burn; Paul L. A. Popelier (J. Comput. Chem., 2024)