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research article

The role of feature space in atomistic learning

Goscinski, Alexander  
•
Fraux, Guillaume  
•
Imbalzano, Giulio  
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June 1, 2021
Machine Learning-Science And Technology

Efficient, physically-inspired descriptors of the structure and composition of molecules and materials play a key role in the application of machine-learning techniques to atomistic simulations. The proliferation of approaches, as well as the fact that each choice of features can lead to very different behavior depending on how they are used, e.g. by introducing non-linear kernels and non-Euclidean metrics to manipulate them, makes it difficult to objectively compare different methods, and to address fundamental questions on how one feature space is related to another. In this work we introduce a framework to compare different sets of descriptors, and different ways of transforming them by means of metrics and kernels, in terms of the structure of the feature space that they induce. We define diagnostic tools to determine whether alternative feature spaces contain equivalent amounts of information, and whether the common information is substantially distorted when going from one feature space to another. We compare, in particular, representations that are built in terms of n-body correlations of the atom density, quantitatively assessing the information loss associated with the use of low-order features. We also investigate the impact of different choices of basis functions and hyperparameters of the widely used SOAP and Behler-Parrinello features, and investigate how the use of non-linear kernels, and of a Wasserstein-type metric, change the structure of the feature space in comparison to a simpler linear feature space.

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Type
research article
DOI
10.1088/2632-2153/abdaf7
Web of Science ID

WOS:000660866700001

Author(s)
Goscinski, Alexander  
Fraux, Guillaume  
Imbalzano, Giulio  
Ceriotti, Michele  
Date Issued

2021-06-01

Published in
Machine Learning-Science And Technology
Volume

2

Issue

2

Article Number

025028

Subjects

material science

•

atomistic descriptors

•

feature space

•

solids

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
COSMO  
FunderGrant Number

FNS

200021-182057 Electronic ML

Available on Infoscience
June 19, 2021
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/178901
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