Data enhanced Hammett-equation: reaction barriers in chemical space
Marco Bragato, Guido Falk von Rudorff, O. Anatole von Lilienfeld
Abstract
2. Use of the Hammett equation as a base-line model for Δ-machine learning models of the activation energy in chemical space results in substantially improved learning curves reaching low prediction errors for small training sets.
Topics & Concepts
Hammett equationSpace (punctuation)ChemistryComputational chemistryChemical equationOrganic chemistryPhysicsComputer scienceClassical mechanicsKineticsReaction rate constantOperating systemMachine Learning in Materials ScienceComputational Drug Discovery MethodsAdvanced Chemical Physics Studies