Unsupervised discovery of solid-state lithium ion conductors

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dc.contributor.authorZhang, Yingen
dc.contributor.authorHe, Xingfengen
dc.contributor.authorChen, Zhiqianen
dc.contributor.authorBai, Qiangen
dc.contributor.authorNolan, Adelaide M.en
dc.contributor.authorRoberts, Charles A.en
dc.contributor.authorBanerjee, Debasishen
dc.contributor.authorMatsunaga, Tomoyaen
dc.contributor.authorMo, Yifeien
dc.contributor.authorLing, Chenen
dc.contributor.departmentComputer Scienceen
dc.date.accessioned2020-02-06T15:16:02Zen
dc.date.available2020-02-06T15:16:02Zen
dc.date.issued2019-11-20en
dc.description.abstractAlthough machine learning has gained great interest in the discovery of functional materials, the advancement of reliable models is impeded by the scarcity of available materials property data. Here we propose and demonstrate a distinctive approach for materials discovery using unsupervised learning, which does not require labeled data and thus alleviates the data scarcity challenge. Using solid-state Li-ion conductors as a model problem, unsupervised materials discovery utilizes a limited quantity of conductivity data to prioritize a candidate list from a wide range of Li-containing materials for further accurate screening. Our unsupervised learning scheme discovers 16 new fast Li-conductors with conductivities of 10(-4)-10(-1) S cm(-1) predicted in ab initio molecular dynamics simulations. These compounds have structures and chemistries distinct to known systems, demonstrating the capability of unsupervised learning for discovering materials over a wide materials space with limited property data.en
dc.format.mimetypeapplication/pdfen
dc.identifier.doihttps://doi.org/10.1038/s41467-019-13214-1en
dc.identifier.issn2041-1723en
dc.identifier.other5260en
dc.identifier.pmid31748523en
dc.identifier.urihttp://hdl.handle.net/10919/96737en
dc.identifier.volume10en
dc.language.isoenen
dc.rightsCreative Commons Attribution 4.0 Internationalen
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/en
dc.titleUnsupervised discovery of solid-state lithium ion conductorsen
dc.title.serialNature Communicationsen
dc.typeArticle - Refereeden
dc.type.dcmitypeTexten
dc.type.dcmitypeStillImageen

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