Towards a machine learned thermodynamics: exploration of free energy landscapes in molecular fluids, biological systems and for gas storage and separation in metal–organic frameworks
Caroline Desgranges, Jérôme Delhommelle
Abstract
Combined machine learning-molecular simulations protocols for the prediction and exploration of free energy surfaces.
Topics & Concepts
Metal-organic frameworkThermodynamicsSeparation (statistics)Process engineeringComputer scienceMaterials scienceChemistryPhysicsEngineeringPhysical chemistryAdsorptionMachine learningMachine Learning in Materials ScienceProtein Structure and DynamicsComputational Drug Discovery Methods