Approaching coupled cluster accuracy with a general-purpose neural network potential through transfer learning

Computational modeling of chemical and biological systems at atomic resolution is a crucial tool in the chemist’s toolset. The use of computer simulations requires a balance between cost and accuracy: quantum-mechanical methods provide high accuracy but are computationally expensive and scale poorly...

Descripción completa

Detalles Bibliográficos
Autores principales: Smith, Justin S., Nebgen, Benjamin T., Zubatyuk, Roman, Lubbers, Nicholas, Devereux, Christian, Barros, Kipton, Tretiak, Sergei, Isayev, Olexandr, Roitberg, Adrian E.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group UK 2019
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6602931/
https://www.ncbi.nlm.nih.gov/pubmed/31263102
http://dx.doi.org/10.1038/s41467-019-10827-4

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6602931/
https://www.ncbi.nlm.nih.gov/pubmed/31263102
http://dx.doi.org/10.1038/s41467-019-10827-4

Ejemplares similares