Beyond group additivity: Transfer learning for molecular thermochemistry prediction
Yannick Ureel, Florence H. Vermeire, Maarten K. Sabbe, Kevin M. Van Geem
Topics & Concepts
Additive functionThermochemistryChemistryDelocalized electronTransfer of learningSteric effectsGroup (periodic table)Machine learningArtificial intelligenceComputer scienceOrganic chemistryMathematicsPhysical chemistryMathematical analysisMachine Learning in Materials ScienceComputational Drug Discovery MethodsChemical Thermodynamics and Molecular Structure