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Chemistrees: Data-Driven Identification of Reaction Pathways via Machine Learning

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0 Published in 2021 at "Journal of Chemical Theory and Computation"

DOI: 10.1021/acs.jctc.1c00458

Abstract: We propose to analyze molecular dynamics (MD) output via a supervised machine learning (ML) algorithm, the decision tree. The approach aims to identify the predominant geometric features which correlate with trajectories that transition between two… read more here.

Keywords: machine learning; data driven; chemistrees data; reaction ... See more keywords