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research article

Probing the effects of broken symmetries in machine learning

Langer, Marcel F.  
•
Pozdnyakov, Sergey N.  
•
Ceriotti, Michele  
December 1, 2024
Machine Learning: Science and Technology

Symmetry is one of the most central concepts in physics, and it is no surprise that it has also been widely adopted as an inductive bias for machine-learning models applied to the physical sciences. This is especially true for models targeting the properties of matter at the atomic scale. Both established and state-of-the-art approaches, with almost no exceptions, are built to be exactly equivariant to translations, permutations, and rotations of the atoms. Incorporating symmetries—rotations in particular—constrains the model design space and implies more complicated architectures that are often also computationally demanding. There are indications that unconstrained models can easily learn symmetries from data, and that doing so can even be beneficial for the accuracy of the model. We demonstrate that an unconstrained architecture can be trained to achieve a high degree of rotational invariance, testing the impacts of the small symmetry breaking in realistic scenarios involving simulations of gas-phase, liquid, and solid water. We focus specifically on physical observables that are likely to be affected—directly or indirectly—by non-invariant behavior under rotations, finding negligible consequences when the model is used in an interpolative, bulk, regime. Even for extrapolative gas-phase predictions, the model remains very stable, even though symmetry artifacts are noticeable. We also discuss strategies that can be used to systematically reduce the magnitude of symmetry breaking when it occurs, and assess their impact on the convergence of observables.

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Type
research article
DOI
10.1088/2632-2153/ad86a0
Scopus ID

2-s2.0-85208111205

Author(s)
Langer, Marcel F.  

École Polytechnique Fédérale de Lausanne

Pozdnyakov, Sergey N.  

École Polytechnique Fédérale de Lausanne

Ceriotti, Michele  

École Polytechnique Fédérale de Lausanne

Date Issued

2024-12-01

Published in
Machine Learning: Science and Technology
Volume

5

Issue

4

Article Number

04LT01

Subjects

atomistic modeling

•

machine learning

•

molecular simulations

•

symmetry-constrained models

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
COSMO  
FunderFunding(s)Grant NumberGrant URL

NCCR MARVEL

PASC

Swiss Platform for Advanced Scientific Computing

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Available on Infoscience
January 25, 2025
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/244154
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