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Kernel-Based Machine Learning for Efficient Simulations of Molecular Liquids
[Image: see text] Current machine learning (ML) models aimed at learning force fields are plagued by their high computational cost at every integration time step. We describe a number of practical and computationally efficient strategies to parametrize traditional force fields for molecular liquids...
| Autores principales: | , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American
Chemical Society
2020
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7304872/ https://www.ncbi.nlm.nih.gov/pubmed/32282206 http://dx.doi.org/10.1021/acs.jctc.9b01256 |