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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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Bibliografiske detaljer
Udgivet i:Philos Trans A Math Phys Eng Sci
Main Authors: Taufer, Michela, Estrada, Trilce, Johnston, Travis
Format: Artigo
Sprog:Inglês
Udgivet: The Royal Society Publishing 2020
Fag:
Online adgang: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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