Δ <sup>2</sup> machine learning for reaction property prediction
Qiyuan Zhao, Dylan M. Anstine, Olexandr Isayev, Brett M. Savoie
Abstract
model approach proves to be an efficient strategy for accelerating chemical reaction characterization with minimal sacrifice in prediction accuracy.
Topics & Concepts
Property (philosophy)Computer scienceMachine learningArtificial intelligenceChemical reactionState (computer science)ChemistryAlgorithmOrganic chemistryPhilosophyEpistemologyMachine Learning in Materials ScienceComputational Drug Discovery MethodsCatalysis and Oxidation Reactions