Graph neural networks for the prediction of infinite dilution activity coefficients
Edgar Iván Sánchez Medina, Steffen Linke, Martin Stoll, Kai Sundmacher
Abstract
Graph neural networks were trained for the prediction of infinite dilution activity coefficients.
Topics & Concepts
DilutionArtificial neural networkGraphComputer scienceMathematicsArtificial intelligenceTheoretical computer scienceThermodynamicsPhysicsComputational Drug Discovery MethodsProcess Optimization and IntegrationNeural Networks and Applications