An assessment of the structural resolution of various fingerprints commonly used in machine learning

Parsaeifard, Behnam and De, Deb Sankar and Christensen, Anders Steen and Faber, Felix Andreas and Kocer, Emir and De, Sandip and Behler, Jörg and Lilienfeld, Anatole von and Goedecker, Stefan. (2020) An assessment of the structural resolution of various fingerprints commonly used in machine learning. Machine Learning: Science and Technology, 2 (1). 015018.

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Official URL: https://edoc.unibas.ch/79491/

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Atomic environment fingerprints are widely used in computational materials science, from ma-chine learning potentials to the quantification of similarities between atomic configurations. Many approaches to the construction of such fingerprints, also called structural descriptors, have been proposed. In this work, we compare the performance of fingerprints based on the Overlap Matrix(OM), the Smooth Overlap of Atomic Positions (SOAP), Behler-Parrinello atom-centered symmetry functions (ACSF), modified Behler-Parrinello symmetry functions (MBSF) used in the ANI-1ccxpotential and the Faber-Christensen-Huang-Lilienfeld (FCHL) fingerprint under various aspects. We study their ability to resolve differences in local environments and in particular examine whether there are certain atomic movements that leave the fingerprints exactly or nearly invariant. For this purpose, we introduce a sensitivity matrix whose eigenvalues quantify the effect of atomic displacement modes on the fingerprint. Further, we check whether these displacements correlate with the variation of localized physical quantities such as forces. Finally, we extend our examination to the correlation between molecular fingerprints obtained from the atomic fingerprints and global quantities of entire molecules.
Faculties and Departments:05 Faculty of Science > Departement Physik > Physik > Physik (Goedecker)
UniBasel Contributors:Goedecker, Stefan
Item Type:Article, refereed
Article Subtype:Research Article
Publisher:IOP Publishing
Note:Publication type according to Uni Basel Research Database: Journal article
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Last Modified:27 Jan 2022 16:26
Deposited On:29 Apr 2021 12:15

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