Something for nothing: improved solvation free energy prediction with $${\Delta }$$-learning
Fanwang Meng, Hanwen Zhang, Juan Samuel Collins Ramirez, Paul W. Ayers
Topics & Concepts
SolvationLinear regressionGaussianSolubilityGaussian processRegressionKrigingChemistryStatistical physicsArtificial intelligenceComputer scienceMachine learningComputational chemistryMathematicsMoleculePhysicsStatisticsPhysical chemistryOrganic chemistryComputational Drug Discovery MethodsMachine Learning in Materials ScienceProtein Structure and Dynamics