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  4. Recursive evaluation and iterative contraction of N-body equivariant features
 
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

Editorial or 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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