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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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Bibliografske podrobnosti
izdano v:J Chem Phys
Main Authors: Bryan, J. Shepard, Sgouralis, Ioannis, Pressé, Steve
Format: Artigo
Jezik:Inglês
Izdano: AIP Publishing LLC 2020
Teme:
Online dostop: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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