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Universal fragment descriptors for predicting properties of inorganic crystals

Although historically materials discovery has been driven by a laborious trial-and-error process, knowledge-driven materials design can now be enabled by the rational combination of Machine Learning methods and materials databases. Here, data from the AFLOW repository for ab initio calculations is c...

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Detalhes bibliográficos
Publicado no:Nat Commun
Main Authors: Isayev, Olexandr, Oses, Corey, Toher, Cormac, Gossett, Eric, Curtarolo, Stefano, Tropsha, Alexander
Formato: Artigo
Idioma:Inglês
Publicado em: Nature Publishing Group 2017
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC5465371/
https://ncbi.nlm.nih.gov/pubmed/28580961
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1038/ncomms15679
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