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

Jan 20, 2020 |

By Michela Taufer, Travis Johnston, Trilce Estrada, Taufer Michela

| royalsocietypublishing.org

Abstract 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.

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

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