Cargando…
Learning neural network potentials from experimental data via Differentiable Trajectory Reweighting
In molecular dynamics (MD), neural network (NN) potentials trained bottom-up on quantum mechanical data have seen tremendous success recently. Top-down approaches that learn NN potentials directly from experimental data have received less attention, typically facing numerical and computational chall...
| Autores principales: | , |
|---|---|
| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Nature Publishing Group UK
2021
|
| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8617111/ https://www.ncbi.nlm.nih.gov/pubmed/34824254 http://dx.doi.org/10.1038/s41467-021-27241-4 |