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research article

Completeness of Atomic Structure Representations

Nigam, Jigyasa  
•
Pozdnyakov, Sergey N.  
•
Huguenin-Dumittan, Kevin K.  
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March 1, 2024
APL Machine Learning

In this paper, we address the challenge of obtaining a comprehensive and symmetric representation of point particle groups, such as atoms in a molecule, which is crucial in physics and theoretical chemistry. The problem has become even more important with the widespread adoption of machine-learning techniques in science, as it underpins the capacity of models to accurately reproduce physical relationships while being consistent with fundamental symmetries and conservation laws. However, some of the descriptors that are commonly used to represent point clouds- notably those based on discretized correlations of the neighbor density that power most of the existing ML models of matter at the atomic scale-are unable to distinguish between special arrangements of particles in three dimensions. This makes it impossible to machine learn their properties. Atom-density correlations are provably complete in the limit in which they simultaneously describe the mutual relationship between all atoms, which is impractical. We present a novel approach to construct descriptors of finite correlations based on the relative arrangement of particle triplets, which can be employed to create symmetry-adapted models with universal approximation capabilities, and have the resolution of the neighbor discretization as the sole convergence parameter. Our strategy is demonstrated on a class of atomic arrangements that are specifically built to defy a broad class of conventional symmetric descriptors, showing its potential for addressing their limitations.

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Type
research article
DOI
10.1063/5.0160740
Web of Science ID

WOS:001492080400013

Author(s)
Nigam, Jigyasa  

École Polytechnique Fédérale de Lausanne

Pozdnyakov, Sergey N.  

École Polytechnique Fédérale de Lausanne

Huguenin-Dumittan, Kevin K.  

École Polytechnique Fédérale de Lausanne

Ceriotti, Michele  

École Polytechnique Fédérale de Lausanne

Date Issued

2024-03-01

Publisher

AIP Publishing

Published in
APL Machine Learning
Volume

2

Issue

1

Article Number

016110

Subjects

GEOMETRY

•

Science & Technology

•

Technology

•

Physical Sciences

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
COSMO  
LIAC  
FunderFunding(s)Grant NumberGrant URL

HORIZON EUROPE European Research Councilhttps://doi.org/10.13039/100019180

101001890-FIAMMA

European Research Council (ERC)

182892

Swiss National Science Foundation (SNSF)

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Available on Infoscience
June 3, 2025
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/251011
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