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...

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Detalles Bibliográficos
Autores principales: Doerr, Stefan, Majewski, Maciej, Pérez, Adrià, Krämer, Andreas, Clementi, Cecilia, Noe, Frank, Giorgino, Toni, De Fabritiis, Gianni
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2021
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

Internet

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

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