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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-ph2020★ 107 cited
Machine Learning in Thermodynamics: Prediction of Activity Coefficients by Matrix Completion
Fabian Jirasek, Rodrigo A. S. Alves, Julie Damay +6
Activity coefficients, which are a measure of the non-ideality of liquid mixtures, are a key property in chemical engineering with relevance to modeling chemical and phase equilibr…