Reinforcement learning for in silico determination of adsorbate: substrate structures

From National Research Council Canada

DOIResolve DOI: https://doi.org/10.1002/jcc.27322
AuthorSearch for: ORCID identifier: https://orcid.org/0000-0002-0110-8318; Search for: 1; Search for: 1; Search for: 1ORCID identifier: https://orcid.org/0000-0001-8619-9441; Search for:
Affiliation
  1. National Research Council of Canada. Digital Technologies
FunderSearch for: Fundação de Amparo à Pesquisa e Inovação do Espírito Santo; Search for: Conselho Nacional de Desenvolvimento Científico e Tecnológico; Search for: Coordenação de Aperfeiçoamento de Pessoal de Nível Superior; Search for: Natural Sciences and Engineering Research Council of Canada
FormatText, Article
Subjectadsorption; DFT; DFTB; functional materials; reinforcement learning; transfer-learning
Abstract
Publication date
PublisherWiley
In
LanguageEnglish
In pressYes
Peer reviewedYes
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Record identifier520f0a4d-de3b-4e83-ba8c-63153ebb5c8e
Record created2024-02-26
Record modified2024-02-27
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