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research article

Recursive evaluation and iterative contraction of N-body equivariant features

Nigam, Jigyasa  
•
Pozdnyakov, Sergey  
•
Ceriotti, Michele  
2020
The Journal of Chemical Physics

Mapping an atomistic configuration to a symmetrized N-point correlation of a field associated with the atomic positions (e.g., an atomic density) has emerged as an elegant and effective solution to represent structures as the input of machine-learning algorithms. While it has become clear that low-order density correlations do not provide a complete representation of an atomic environment, the exponential increase in the number of possible N-body invariants makes it difficult to design a concise and effective representation. We discuss how to exploit recursion relations between equivariant features of different order (generalizations of N-body invariants that provide a complete representation of the symmetries of improper rotations) to compute high-order terms efficiently. In combination with the automatic selection of the most expressive combination of features at each order, this approach provides a conceptual and practical framework to generate systematically improvable, symmetry adapted representations for atomistic machine learning.

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Type
research article
DOI
10.1063/5.0021116
Author(s)
Nigam, Jigyasa  
•
Pozdnyakov, Sergey  
•
Ceriotti, Michele  
Date Issued

2020

Published in
The Journal of Chemical Physics
Volume

153

Issue

12

Article Number

121101

Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
COSMO  
FunderGrant Number

FNS-NCCR

Marvel

Available on Infoscience
October 5, 2020
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/172230
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