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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...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Nature Publishing Group UK
2021
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| Materias: | |
| 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 |