Gaussian Process Regression for Materials and Molecules

We provide an introduction to Gaussian process regression (GPR) machine-learning methods in computational materials science and chemistry. The focus of the present review is on the regression of atomistic properties: in particular, on the construction of interatomic potentials, or force fields, in t...

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Bibliographic Details

Published in:	Chemical reviews Vol. 121; no. 16; p. 10073
Main Authors:	Deringer, Volker L, Bartók, Albert P, Bernstein, Noam, Wilkins, David M, Ceriotti, Michele, Csányi, Gábor
Format:	Journal Article
Language:	English
Published:	United States 25.08.2021
ISSN:	1520-6890, 1520-6890
Online Access:	Get more information
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