Accurate and transferable multitask prediction of chemical properties with an atoms-in-molecules neural network

Atomic and molecular properties could be evaluated from the fundamental Schrodinger’s equation and therefore represent different modalities of the same quantum phenomena. Here, we present AIMNet, a modular and chemically inspired deep neural network potential. We used AIMNet with multitarget trainin...

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Detalles Bibliográficos
Autores principales: Zubatyuk, Roman, Smith, Justin S., Leszczynski, Jerzy, Isayev, Olexandr
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Association for the Advancement of Science 2019
Materias:
Research Articles
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6688864/
https://www.ncbi.nlm.nih.gov/pubmed/31448325
http://dx.doi.org/10.1126/sciadv.aav6490

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6688864/
https://www.ncbi.nlm.nih.gov/pubmed/31448325
http://dx.doi.org/10.1126/sciadv.aav6490

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