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physics.chem-ph2022
Making Thermodynamic Models of Mixtures Predictive by Machine Learning: Matrix Completion of Pair Interactions
Fabian Jirasek, Robert Bamler, Sophie Fellenz +4
Predictive models of thermodynamic properties of mixtures are paramount in chemical engineering and chemistry. Classical thermodynamic models are successful in generalizing over (c…
physics.chem-ph2022
Hybridizing Physical and Data-driven Prediction Methods for Physicochemical Properties
Fabian Jirasek, Robert Bamler, Stephan Mandt
We present a generic way to hybridize physical and data-driven methods for predicting physicochemical properties. The approach `distills' the physical method's predictions into a p…