Solvation entropy, enthalpy and free energy prediction using a multi-task deep learning functional in 1D-RISM
Daniel J. Fowles, David Scott Palmer
Abstract
A deep learning functional for the 1D Reference Interaction Site Model (1D RISM) enables accurate predictions of solvation entropy, enthalpy and free energy.
Topics & Concepts
SolvationEnthalpyThermodynamicsEntropy (arrow of time)ChemistryStatistical physicsComputational chemistryPhysicsMoleculeOrganic chemistryMachine Learning in Materials ScienceComputational Drug Discovery MethodsProtein Structure and Dynamics