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research article

Physics-Inspired Equivariant Descriptors of Nonbonded Interactions

Huguenin-Dumittan, Kevin Kazuki  
•
Loche, Philip Robin  
•
Haoran, Ni
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October 20, 2023
The Journal of Physical Chemistry Letters

One essential ingredient in many machine learning (ML) based methods for atomistic modeling of materials and molecules is the use of locality. While allowing better system-size scaling, this systematically neglects long-range (LR) effects such as electrostatic or dispersion interactions. We present an extension of the long distance equivariant (LODE) framework that can handle diverse LR interactions in a consistent way and seamlessly integrates with preexisting methods by building new sets of atom centered features. We provide a direct physical interpretation of these using the multipole expansion, which allows for simpler and more efficient implementations. The framework is applied to simple toy systems as proof of concept and a heterogeneous set of molecular dimers to push the method to its limits. By generalizing LODE to arbitrary asymptotic behaviors, we provide a coherent approach to treat arbitrary two- and many-body nonbonded interactions in the data-driven modeling of matter.

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Type
research article
DOI
10.1021/acs.jpclett.3c02375
Web of Science ID

WOS:001122384500001

Author(s)
Huguenin-Dumittan, Kevin Kazuki  
Loche, Philip Robin  
Haoran, Ni
Ceriotti, Michele  
Date Issued

2023-10-20

Publisher

Amer Chemical Soc

Published in
The Journal of Physical Chemistry Letters
Volume

14

Issue

43

Start page

9612

End page

9618

Subjects

Physical Sciences

•

Technology

•

Der-Waals Interactions

•

Particle Mesh Ewald

•

Electron-Density

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
COSMO  
FunderGrant Number

H2020 European Research Council

101001890-FIAMMA

European Research Council (ERC) under the European Union

Available on Infoscience
February 20, 2024
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/204753
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