Differentiable sampling of molecular geometries with uncertainty-based adversarial attacks

Neural network (NN) interatomic potentials provide fast prediction of potential energy surfaces, closely matching the accuracy of the electronic structure methods used to produce the training data. However, NN predictions are only reliable within well-learned training domains, and show volatile beha...

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Detalles Bibliográficos
Autores principales: Schwalbe-Koda, Daniel, Tan, Aik Rui, Gómez-Bombarelli, Rafael
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group UK 2021
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8384857/
https://www.ncbi.nlm.nih.gov/pubmed/34429418
http://dx.doi.org/10.1038/s41467-021-25342-8

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8384857/
https://www.ncbi.nlm.nih.gov/pubmed/34429418
http://dx.doi.org/10.1038/s41467-021-25342-8

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