First-principles, machine learning and symbolic regression modelling for organic molecule adsorption on two-dimensional CaO surface
Wenguang Hu, Lei Zhang
Topics & Concepts
Symbolic regressionMachine learningArtificial intelligenceComputer scienceAdsorptionDensity functional theoryLeverage (statistics)Molecular descriptorRanking (information retrieval)Genetic programmingQuantitative structure–activity relationshipComputational chemistryChemistryPhysical chemistryMachine Learning in Materials ScienceCrystallization and Solubility StudiesCatalytic Processes in Materials Science