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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| Published in: | Chemical reviews Vol. 121; no. 16; p. 10073 |
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| Main Authors: | , , , , , |
| Format: | Journal Article |
| Language: | English |
| Published: |
United States
25.08.2021
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| ISSN: | 1520-6890, 1520-6890 |
| Online Access: | Get more information |
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| Abstract | 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 the Gaussian Approximation Potential (GAP) framework; beyond this, we also discuss the fitting of arbitrary scalar, vectorial, and tensorial quantities. Methodological aspects of reference data generation, representation, and regression, as well as the question of how a data-driven model may be validated, are reviewed and critically discussed. A survey of applications to a variety of research questions in chemistry and materials science illustrates the rapid growth in the field. A vision is outlined for the development of the methodology in the years to come. |
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| AbstractList | 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 the Gaussian Approximation Potential (GAP) framework; beyond this, we also discuss the fitting of arbitrary scalar, vectorial, and tensorial quantities. Methodological aspects of reference data generation, representation, and regression, as well as the question of how a data-driven model may be validated, are reviewed and critically discussed. A survey of applications to a variety of research questions in chemistry and materials science illustrates the rapid growth in the field. A vision is outlined for the development of the methodology in the years to come.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 the Gaussian Approximation Potential (GAP) framework; beyond this, we also discuss the fitting of arbitrary scalar, vectorial, and tensorial quantities. Methodological aspects of reference data generation, representation, and regression, as well as the question of how a data-driven model may be validated, are reviewed and critically discussed. A survey of applications to a variety of research questions in chemistry and materials science illustrates the rapid growth in the field. A vision is outlined for the development of the methodology in the years to come. 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 the Gaussian Approximation Potential (GAP) framework; beyond this, we also discuss the fitting of arbitrary scalar, vectorial, and tensorial quantities. Methodological aspects of reference data generation, representation, and regression, as well as the question of how a data-driven model may be validated, are reviewed and critically discussed. A survey of applications to a variety of research questions in chemistry and materials science illustrates the rapid growth in the field. A vision is outlined for the development of the methodology in the years to come. |
| Author | Ceriotti, Michele Bernstein, Noam Csányi, Gábor Wilkins, David M Deringer, Volker L Bartók, Albert P |
| Author_xml | – sequence: 1 givenname: Volker L orcidid: 0000-0001-6873-0278 surname: Deringer fullname: Deringer, Volker L organization: Department of Chemistry, Inorganic Chemistry Laboratory, University of Oxford, Oxford OX1 3QR, United Kingdom – sequence: 2 givenname: Albert P surname: Bartók fullname: Bartók, Albert P organization: Department of Physics and Warwick Centre for Predictive Modelling, School of Engineering, University of Warwick, Coventry CV4 7AL, United Kingdom – sequence: 3 givenname: Noam orcidid: 0000-0002-6532-1337 surname: Bernstein fullname: Bernstein, Noam organization: Center for Computational Materials Science, U.S. Naval Research Laboratory, Washington D.C. 20375, United States – sequence: 4 givenname: David M orcidid: 0000-0003-3739-5512 surname: Wilkins fullname: Wilkins, David M organization: Atomistic Simulation Centre, School of Mathematics and Physics, Queen's University Belfast, Belfast BT7 1NN, Northern Ireland, United Kingdom – sequence: 5 givenname: Michele orcidid: 0000-0003-2571-2832 surname: Ceriotti fullname: Ceriotti, Michele organization: National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne, Lausanne, Switzerland – sequence: 6 givenname: Gábor orcidid: 0000-0002-8180-2034 surname: Csányi fullname: Csányi, Gábor organization: Engineering Laboratory, University of Cambridge, Cambridge CB2 1PZ, United Kingdom |
| BackLink | https://www.ncbi.nlm.nih.gov/pubmed/34398616$$D View this record in MEDLINE/PubMed |
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