Learning local equivariant representations for large-scale atomistic dynamics

A simultaneously accurate and computationally efficient parametrization of the potential energy surface of molecules and materials is a long-standing goal in the natural sciences. While atom-centered message passing neural networks (MPNNs) have shown remarkable accuracy, their information propagatio...

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Detalles Bibliográficos
Autores principales: Musaelian, Albert, Batzner, Simon, Johansson, Anders, Sun, Lixin, Owen, Cameron J., Kornbluth, Mordechai, Kozinsky, Boris
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group UK 2023
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9898554/
https://www.ncbi.nlm.nih.gov/pubmed/36737620
http://dx.doi.org/10.1038/s41467-023-36329-y

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9898554/
https://www.ncbi.nlm.nih.gov/pubmed/36737620
http://dx.doi.org/10.1038/s41467-023-36329-y

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