Active learning of linearly parametrized interatomic potentials

• Published in: Computational materials science Vol. 140; pp. 171 - 180
• Main Authors: Podryabinkin, Evgeny V., Shapeev, Alexander V.
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 01.12.2017
• Subjects: Active learning; Atomistic simulation; Interatomic potential; Learning on the fly; Machine learning; Moment tensor potentials; Atomistic simulation; Interatomic potential; Active learning; Learning on the fly; Moment tensor potentials; Machine learning

[Display omitted] This paper introduces an active learning approach to the fitting of machine learning interatomic potentials. Our approach is based on the D-optimality criterion for selecting atomic configurations on which the potential is fitted. It is shown that the proposed active learning appro...