A machine learning based approach to reaction rate estimation
Matthew S. Johnson, William H. Green
Abstract
Development of a machine learning algorithm for automatically training subgraph isomorphic decision trees (SIDT) to predict reaction rate coefficients.
Topics & Concepts
Machine learningDecision treeComputer scienceEstimationArtificial intelligenceEngineeringSystems engineeringMachine Learning in Materials ScienceCatalysis and Oxidation ReactionsComputational Drug Discovery Methods