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research article

Unified theory of atom-centered representations and message-passing machine-learning schemes

Nigam, Jigyasa  
•
Pozdnyakov, Sergey  
•
Fraux, Guillaume  
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May 28, 2022
Journal Of Chemical Physics

Data-driven schemes that associate molecular and crystal structures with their microscopic properties share the need for a concise, effective description of the arrangement of their atomic constituents. Many types of models rely on descriptions of atom-centered environments, which are associated with an atomic property or with an atomic contribution to an extensive macroscopic quantity. Frameworks in this class can be understood in terms of atom-centered density correlations (ACDC), which are used as a basis for a body-ordered, symmetry-adapted expansion of the targets. Several other schemes that gather information on the relationship between neighboring atoms using "message-passing " ideas cannot be directly mapped to correlations centered around a single atom. We generalize the ACDC framework to include multi-centered information, generating representations that provide a complete linear basis to regress symmetric functions of atomic coordinates, and provide a coherent foundation to systematize our understanding of both atom-centered and message-passing and invariant and equivariant machine-learning schemes. Published under an exclusive license by AIP Publishing.

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Type
research article
DOI
10.1063/5.0087042
Web of Science ID

WOS:000804454200002

Author(s)
Nigam, Jigyasa  
Pozdnyakov, Sergey  
Fraux, Guillaume  
Ceriotti, Michele  
Date Issued

2022-05-28

Publisher

AIP Publishing

Published in
Journal Of Chemical Physics
Volume

156

Issue

20

Article Number

204115

Subjects

Chemistry, Physical

•

Physics, Atomic, Molecular & Chemical

•

Chemistry

•

Physics

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
COSMO  
Available on Infoscience
June 20, 2022
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/188538
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