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Representation of molecular structures with persistent homology for machine learning applications in chemistry

Machine learning and high-throughput computational screening have been valuable tools in accelerated first-principles screening for the discovery of the next generation of functionalized molecules and materials. The application of machine learning for chemical applications requires the conversion of...

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Detalhes bibliográficos
Publicado no:Nat Commun
Main Authors: Townsend, Jacob, Micucci, Cassie Putman, Hymel, John H., Maroulas, Vasileios, Vogiatzis, Konstantinos D.
Formato: Artigo
Idioma:Inglês
Publicado em: Nature Publishing Group UK 2020
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC7319956/
https://ncbi.nlm.nih.gov/pubmed/32591514
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1038/s41467-020-17035-5
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