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review article

Physics-Inspired Structural Representations for Molecules and Materials

Musil, Felix  
•
Grisafi, Andrea  
•
Bartok, Albert P.
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August 25, 2021
Chemical Reviews

The first step in the construction of a regression model or a data-driven analysis, aiming to predict or elucidate the relationship between the atomic-scale structure of matter and its properties, involves transforming the Cartesian coordinates of the atoms into a suitable representation. The development of atomic-scale representations has played, and continues to play, a central role in the success of machine-learning methods for chemistry and materials science. This review summarizes the current understanding of the nature and characteristics of the most commonly used structural and chemical descriptions of atomistic structures, highlighting the deep underlying connections between different frameworks and the ideas that lead to computationally efficient and universally applicable models. It emphasizes the link between properties, structures, their physical chemistry, and their mathematical description, provides examples of recent applications to a diverse set of chemical and materials science problems, and outlines the open questions and the most promising research directions in the field.

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Type
review article
DOI
10.1021/acs.chemrev.1c00021
Web of Science ID

WOS:000691784200003

Author(s)
Musil, Felix  
•
Grisafi, Andrea  
•
Bartok, Albert P.
•
Ortner, Christoph
•
Csanyi, Gabor
•
Ceriotti, Michele  
Date Issued

2021-08-25

Publisher

AMER CHEMICAL SOC

Published in
Chemical Reviews
Volume

121

Issue

16

Start page

9759

End page

9815

Subjects

Chemistry, Multidisciplinary

•

Chemistry

•

potential-energy surfaces

•

machine learning-models

•

protein secondary structure

•

force-field

•

electron-density

•

structure prediction

•

gaussian-processes

•

liquid water

•

dynamics

•

quantum

Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
COSMO  
Available on Infoscience
September 11, 2021
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/181318
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