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TorchMD: A Deep Learning Framework for Molecular Simulations
[Image: see text] Molecular dynamics simulations provide a mechanistic description of molecules by relying on empirical potentials. The quality and transferability of such potentials can be improved leveraging data-driven models derived with machine learning approaches. Here, we present TorchMD, a f...
| Autores principales: | , , , , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2021
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8486166/ https://www.ncbi.nlm.nih.gov/pubmed/33729795 http://dx.doi.org/10.1021/acs.jctc.0c01343 |