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research article

Roadmap on Machine learning in electronic structure

Kulik, H. J.
•
Hammerschmidt, T.
•
Schmidt, J.
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June 1, 2022
Electronic Structure

In recent years, we have been witnessing a paradigm shift in computational materials science. In fact, traditional methods, mostly developed in the second half of the XXth century, are being complemented, extended, and sometimes even completely replaced by faster, simpler, and often more accurate approaches. The new approaches, that we collectively label by machine learning, have their origins in the fields of informatics and artificial intelligence, but are making rapid inroads in all other branches of science. With this in mind, this Roadmap article, consisting of multiple contributions from experts across the field, discusses the use of machine learning in materials science, and share perspectives on current and future challenges in problems as diverse as the prediction of materials properties, the construction of force-fields, the development of exchange correlation functionals for density-functional theory, the solution of the many-body problem, and more. In spite of the already numerous and exciting success stories, we are just at the beginning of a long path that will reshape materials science for the many challenges of the XXIth century.

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Type
research article
DOI
10.1088/2516-1075/ac572f
Web of Science ID

WOS:000905109200001

Author(s)
Kulik, H. J.
•
Hammerschmidt, T.
•
Schmidt, J.
•
Botti, S.
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Marques, M. A. L.
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Boley, M.
•
Scheffler, M.
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Todorovic, M.
•
Rinke, P.
•
Oses, C.
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Date Issued

2022-06-01

Publisher

IOP Publishing Ltd

Published in
Electronic Structure
Volume

4

Issue

2

Article Number

023004

Subjects

Chemistry, Physical

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Materials Science, Multidisciplinary

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Physics, Condensed Matter

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Chemistry

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Materials Science

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Physics

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machine learning

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electronic structure

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computational materials science

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density-functional theory

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crystal-structure prediction

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deep neural-networks

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bayesian optimization

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discovery

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selection

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models

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regression

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exchange

•

search

Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
COSMO  
Available on Infoscience
January 30, 2023
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/194496
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