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Regularized by Physics: Graph Neural Network Parametrized Potentials for the Description of Intermolecular Interactions
[Image: see text] Simulations of molecular systems using electronic structure methods are still not feasible for many systems of biological importance. As a result, empirical methods such as force fields (FF) have become an established tool for the simulation of large and complex molecular systems....
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2023
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9878731/ https://www.ncbi.nlm.nih.gov/pubmed/36633918 http://dx.doi.org/10.1021/acs.jctc.2c00661 |