Chemistrees: Data-Driven Identification of Reaction Pathways <i>via</i> Machine Learning
Sander Roet, Christopher D. Daub, Enrico Riccardi
Abstract
MD combined with a method to efficiently sample the rare event, path sampling. Our ML analysis identified relevant geometric variables involved in the proton transfer reaction and how they may change as the number of solvating water molecules changes.
Topics & Concepts
Computer scienceIntuitionFormic acidMolecular dynamicsMachine learningIdentification (biology)Artificial intelligenceData miningChemistryComputational chemistryBotanyBiologyPhilosophyChromatographyEpistemologyComputational Drug Discovery MethodsMachine Learning in Materials ScienceMass Spectrometry Techniques and Applications