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Tensor-Reduced Atomic Density Representations.

Published version
Peer-reviewed

Repository DOI


Type

Article

Change log

Authors

Darby, James P 
Kovács, Dávid P 
Batatia, Ilyes 
Caro, Miguel A 
Hart, Gus LW 

Abstract

Density-based representations of atomic environments that are invariant under Euclidean symmetries have become a widely used tool in the machine learning of interatomic potentials, broader data-driven atomistic modeling, and the visualization and analysis of material datasets. The standard mechanism used to incorporate chemical element information is to create separate densities for each element and form tensor products between them. This leads to a steep scaling in the size of the representation as the number of elements increases. Graph neural networks, which do not explicitly use density representations, escape this scaling by mapping the chemical element information into a fixed dimensional space in a learnable way. By exploiting symmetry, we recast this approach as tensor factorization of the standard neighbour-density-based descriptors and, using a new notation, identify connections to existing compression algorithms. In doing so, we form compact tensor-reduced representation of the local atomic environment whose size does not depend on the number of chemical elements, is systematically convergable, and therefore remains applicable to a wide range of data analysis and regression tasks.

Description

Keywords

40 Engineering, 49 Mathematical Sciences, 51 Physical Sciences, Machine Learning and Artificial Intelligence, Networking and Information Technology R&D (NITRD)

Journal Title

Phys Rev Lett

Conference Name

Journal ISSN

0031-9007
1079-7114

Volume Title

131

Publisher

American Physical Society (APS)
Sponsorship
Engineering and Physical Sciences Research Council (EP/P022596/1)
European Commission Horizon 2020 (H2020) Research Infrastructures (RI) (951786)
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