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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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Bibliografiske detaljer
Udgivet i:J Chem Phys
Main Authors: Bryan, J. Shepard, Sgouralis, Ioannis, Pressé, Steve
Format: Artigo
Sprog:Inglês
Udgivet: AIP Publishing LLC 2020
Fag:
Online adgang: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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