Ionic species representations for materials informatics
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Published version
Author(s)
Onwuli, Anthony
Butler, Keith
Walsh, Aron
Type
Journal Article
Abstract
High-dimensional representations of the elements have become common within the field of materials informatics to build useful, structure-agnostic models for the chemistry of materials. However, the characteristics of elements change when they adopt a given oxidation state, with distinct structural preferences and physical properties. We explore several methods for developing embedding vectors of elements decorated with oxidation states. Graphs generated from 110 160 crystals are used to train representations of 84 elements that form 336 species. Clustering these learned representations of ionic species in low-dimensional space reproduces expected chemical heuristics, particularly the separation of cations from anions. We show that these representations have enhanced expressive power for property prediction tasks involving inorganic compounds. We expect that ionic representations, necessary for the description of mixed valence and complex magnetic systems, will support more powerful machine learning models for materials.
Date Issued
2024-09-01
Date Acceptance
2024-08-28
Citation
APL Machine Learning, 2024, 2 (3)
ISSN
2770-9019
Publisher
AIP Publishing
Journal / Book Title
APL Machine Learning
Volume
2
Issue
3
Copyright Statement
© 2024 Author(s). All article content, except where otherwise noted, is licensed under a Creative Commons Attribution (CC BY) license
(https://creativecommons.org/licenses/by/4.0/).
(https://creativecommons.org/licenses/by/4.0/).
License URL
Identifier
https://pubs.aip.org/aip/aml/article/2/3/036112/3313198/Ionic-species-representations-for-materials
Publication Status
Published
Article Number
036112
Date Publish Online
2024-09-19