Structure-property maps with kernel principal covariates regression

DOI

Data analyses based on linear methods constitute the simplest, most robust, and transparent approaches to the automatic processing of large amounts of data for building supervised or unsupervised machine learning models. Principal covariates regression (PCovR) is an underappreciated method that interpolates between principal component analysis and linear regression, and can be used to conveniently reveal structure-property relations in terms of simple-to-interpret, low-dimensional maps. Here we introduce a kernelized version of PCovR and a sparsified extension, and demonstrate the performance of this approach in revealing and predicting structure-property relations in chemistry and materials science, showing a variety of examples including elemental carbon, porous silicate frameworks, organic molecules, amino acid conformers, and molecular materials.

Identifier
DOI https://doi.org/10.24435/materialscloud:9e-3j
Related Identifier https://arxiv.org/abs/2002.05076
Related Identifier https://www.materialscloud.org/discover/kpcovr
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Related Identifier https://archive.materialscloud.org/communities/mcarchive
Related Identifier https://doi.org/10.24435/materialscloud:g9-qg
Metadata Access https://archive.materialscloud.org/oai2d?verb=GetRecord&metadataPrefix=oai_dc&identifier=oai:materialscloud.org:1185
Provenance
Creator Helfrecht, Benjamin A.; Cersonsky, Rose K.; Fraux, Guillaume; Ceriotti, Michele
Publisher Materials Cloud
Contributor Helfrecht, Benjamin A.; Cersonsky, Rose K.; Fraux, Guillaume; Ceriotti, Michele
Publication Year 2021
Rights info:eu-repo/semantics/openAccess; Creative Commons Attribution 4.0 International; https://creativecommons.org/licenses/by/4.0/legalcode
OpenAccess true
Contact archive(at)materialscloud.org
Representation
Language English
Resource Type info:eu-repo/semantics/other
Format application/gzip; text/markdown
Discipline Materials Science and Engineering