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research article

Machine Learning at the Atomic Scale

Musil, Felix  
•
Ceriotti, Michele  
December 1, 2019
Chimia

Statistical learning algorithms are finding more and more applications in science and technology. Atomic-scale modeling is no exception, with machine learning becoming commonplace as a tool to predict energy, forces and properties of molecules and condensed-phase systems. This short review summarizes recent progress in the field, focusing in particular on the problem of representing an atomic configuration in a mathematically robust and computationally efficient way. We also discuss some of the regression algorithms that have been used to construct surrogate models of atomic-scale properties. We then show examples of how the optimization of the machine-learning models can both incorporate and reveal insights onto the physical phenomena that underlie structure-property relations.

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Type
research article
DOI
10.2533/chimia.2019.972
Web of Science ID

WOS:000504762100002

Author(s)
Musil, Felix  
Ceriotti, Michele  
Date Issued

2019-12-01

Publisher

SWISS CHEMICAL SOC

Published in
Chimia
Volume

73

Issue

12

Start page

972

End page

982

Subjects

Chemistry, Multidisciplinary

•

Chemistry

•

machine learning

•

molecular-properties

•

network

•

potentials

•

simulations

•

uncertainty

•

prediction

•

interfaces

•

chemistry

•

search

•

solids

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
COSMO  
Available on Infoscience
January 15, 2020
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/164606
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