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research article

Incompleteness of Atomic Structure Representations

Pozdnyakov, Sergey N.  
•
Willatt, Michael J.  
•
Bartok, Albert P.
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October 12, 2020
Physical Review Letters

Many-body descriptors are widely used to represent atomic environments in the construction of machine-learned interatomic potentials and more broadly for fitting, classification, and embedding tasks on atomic structures. There is a widespread belief in the community that three-body correlations are likely to provide an overcomplete description of the environment of an atom. We produce several counterexamples to this belief, with the consequence that any classifier, regression, or embedding model for atom-centered properties that uses three- (or four)-body features will incorrectly give identical results for different configurations. Writing global properties (such as total energies) as a sum of many atom-centered contributions mitigates the impact of this fundamental deficiency-explaining the success of current "machine-learning" force fields. We anticipate the issues that will arise as the desired accuracy increases, and suggest potential solutions.

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Type
research article
DOI
10.1103/PhysRevLett.125.166001
Web of Science ID

WOS:000576896200009

Author(s)
Pozdnyakov, Sergey N.  
Willatt, Michael J.  
Bartok, Albert P.
Ortner, Christoph
Csanyi, Gabor
Ceriotti, Michele  
Date Issued

2020-10-12

Publisher

AMER PHYSICAL SOC

Published in
Physical Review Letters
Volume

125

Issue

16

Article Number

166001

Subjects

Physics, Multidisciplinary

•

Physics

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
COSMO  
Available on Infoscience
October 25, 2020
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/172733
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