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research article

Representations and descriptors unifying the study of molecular and bulk systems

Rossi, Kevin  
•
Cumby, James
December 27, 2019
International Journal Of Quantum Chemistry

Establishing a unified framework for describing the structures of molecular and periodic systems is a long-standing challenge in physics, chemistry, and material science. With the rise of machine learning methods in these fields, there is a growing need for such a method. This perspective aims to discuss the development and use of three promising approaches-topological, atom-density, and symmetry-based-for the prediction and rationalization of physical, chemical, and mechanical properties of atomistic systems across different scales and compositions.

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Type
research article
DOI
10.1002/qua.26151
Web of Science ID

WOS:000504507600001

Author(s)
Rossi, Kevin  
Cumby, James
Date Issued

2019-12-27

Publisher

WILEY

Published in
International Journal Of Quantum Chemistry
Article Number

e26151

Subjects

Chemistry, Physical

•

Mathematics, Interdisciplinary Applications

•

Quantum Science & Technology

•

Physics, Atomic, Molecular & Chemical

•

Chemistry

•

Mathematics

•

Physics

•

atom density

•

connectivity

•

data driven

•

descriptors

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machine learning

•

symmetry distortions

•

framework

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
COSMO  
Available on Infoscience
January 8, 2020
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/164401
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