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  4. Comment on "Manifolds of quasi-constant SOAP and ACSF fingerprints and the resulting failure to machine learn four-body interactions" [J. Chem. Phys. 156, 034302 (2022)]
 
research article

Comment on "Manifolds of quasi-constant SOAP and ACSF fingerprints and the resulting failure to machine learn four-body interactions" [J. Chem. Phys. 156, 034302 (2022)]

Pozdnyakov, Sergey N. N.
•
Willatt, Michael J. J.
•
Bartok, Albert P. P.
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November 7, 2022
Journal Of Chemical Physics

The "quasi-constant " smooth overlap of atomic position and atom-centered symmetry function fingerprint manifolds recently discovered by Parsaeifard and Goedecker [J. Chem. Phys. 156, 034302 (2022)] are closely related to the degenerate pairs of configurations, which are known shortcomings of all low-body-order atom-density correlation representations of molecular structures. Configurations that are rigorously singular-which we demonstrate can only occur in finite, discrete sets and not as a continuous manifold-determine the complete failure of machine-learning models built on this class of descriptors. The "quasi-constant " manifolds, on the other hand, exhibit low but non-zero sensitivity to atomic displacements. As a consequence, for any such manifold, it is possible to optimize model parameters and the training set to mitigate their impact on learning even though this is often impractical and it is preferable to use descriptors that avoid both exact singularities and the associated numerical instability.

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Type
research article
DOI
10.1063/5.0088404
Web of Science ID

WOS:000880199800002

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

2022-11-07

Publisher

AIP Publishing

Published in
Journal Of Chemical Physics
Volume

157

Issue

17

Article Number

177101

Subjects

Chemistry, Physical

•

Physics, Atomic, Molecular & Chemical

•

Chemistry

•

Physics

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
COSMO  
Available on Infoscience
November 21, 2022
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/192416
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