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Sensitivity and dimensionality of atomic environment representations used for machine learning interatomic potentials
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Onat, Berk, Ortner, Christoph and Kermode, James R. (2020) Sensitivity and dimensionality of atomic environment representations used for machine learning interatomic potentials. The Journal of Chemical Physics, 153 (14). 144106. doi:10.1063/5.0016005 ISSN 0021-9606.
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Official URL: http://dx.doi.org/10.1063/5.0016005
Abstract
Faithfully representing chemical environments is essential for describing materials and molecules with machine learning approaches. Here, we present a systematic classification of these representations and then investigate (i) the sensitivity to perturbations and (ii) the effective dimensionality of a variety of atomic environment representations and over a range of material datasets. Representations investigated include atom centered symmetry functions, Chebyshev Polynomial Symmetry Functions (CHSF), smooth overlap of atomic positions, many-body tensor representation, and atomic cluster expansion. In area (i), we show that none of the atomic environment representations are linearly stable under tangential perturbations and that for CHSF, there are instabilities for particular choices of perturbation, which we show can be removed with a slight redefinition of the representation. In area (ii), we find that most representations can be compressed significantly without loss of precision and, further, that selecting optimal subsets of a representation method improves the accuracy of regression models built for a given dataset.
| Item Type: | Journal Article | ||||||||||||
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| Subjects: | Q Science > QA Mathematics > QA76 Electronic computers. Computer science. Computer software Q Science > QC Physics |
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| Divisions: | Faculty of Science, Engineering and Medicine > Engineering > Engineering Faculty of Science, Engineering and Medicine > Science > Mathematics |
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| Library of Congress Subject Headings (LCSH): | Machine learning, Nuclear forces (Physics), Atomic structure, Neural networks (Computer science) | ||||||||||||
| Journal or Publication Title: | The Journal of Chemical Physics | ||||||||||||
| Publisher: | American Institute of Physics | ||||||||||||
| ISSN: | 0021-9606 | ||||||||||||
| Official Date: | 12 October 2020 | ||||||||||||
| Dates: |
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| Volume: | 153 | ||||||||||||
| Number: | 14 | ||||||||||||
| Article Number: | 144106 | ||||||||||||
| DOI: | 10.1063/5.0016005 | ||||||||||||
| Status: | Peer Reviewed | ||||||||||||
| Publication Status: | Published | ||||||||||||
| Access rights to Published version: | Open Access (Creative Commons) | ||||||||||||
| Date of first compliant deposit: | 15 October 2020 | ||||||||||||
| Date of first compliant Open Access: | 19 October 2020 | ||||||||||||
| RIOXX Funder/Project Grant: |
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