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Inferring effective forces for Langevin dynamics using Gaussian processes

Effective forces derived from experimental or in silico molecular dynamics time traces are critical in developing reduced and computationally efficient descriptions of otherwise complex dynamical problems. This helps motivate why it is important to develop methods to efficiently learn effective forc...

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Detalles Bibliográficos
Publicado en:J Chem Phys
Autores principales: Bryan, J. Shepard, Sgouralis, Ioannis, Pressé, Steve
Formato: Artigo
Lenguaje:Inglês
Publicado: AIP Publishing LLC 2020
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Acceso en línea:https://ncbi.nlm.nih.gov/pmc/articles/PMC7096241/
https://ncbi.nlm.nih.gov/pubmed/32241120
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1063/1.5144523
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