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A survey of algorithms for transforming molecular dynamics data into metadata for in situ analytics based on machine learning methods

This paper presents the survey of three algorithms to transform atomic-level molecular snapshots from molecular dynamics (MD) simulations into metadata representations that are suitable for in situ analytics based on machine learning methods. MD simulations studying the classical time evolution of a...

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Detalhes bibliográficos
Publicado no:Philos Trans A Math Phys Eng Sci
Main Authors: Taufer, Michela, Estrada, Trilce, Johnston, Travis
Formato: Artigo
Idioma:Inglês
Publicado em: The Royal Society Publishing 2020
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC7015296/
https://ncbi.nlm.nih.gov/pubmed/31955686
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1098/rsta.2019.0063
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