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Multiscale Reweighted Stochastic Embedding: Deep Learning of Collective Variables for Enhanced Sampling

[Image: see text] Machine learning methods provide a general framework for automatically finding and representing the essential characteristics of simulation data. This task is particularly crucial in enhanced sampling simulations. There we seek a few generalized degrees of freedom, referred to as c...

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Detalles Bibliográficos
Autores principales: Rydzewski, Jakub, Valsson, Omar
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2021
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8389995/
https://www.ncbi.nlm.nih.gov/pubmed/34213915
http://dx.doi.org/10.1021/acs.jpca.1c02869