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Machine Learning in Thermodynamics: Prediction of Activity Coefficients by Matrix Completion

: Jirasek, Fabian; Alves, Rodrigo A.S.; Damay, Julie; Vandermeulen, Robert A.; Bamler, Robert; Bortz, Michael; Mandt, Stephan; Kloft, Marius; Hasse, Hans


The journal of physical chemistry letters. Online journal 11 (2020), Nr.3, S.981-985
ISSN: 1948-7185
Fraunhofer ITWM ()

Activity coefficients, which are a measure of the nonideality of liquid mixtures, are a key property in chemical engineering with relevance to modeling chemical and phase equilibria as well as transport processes. Although experimental data on thousands of binary mixtures are available, prediction methods are needed to calculate the activity coefficients in many relevant mixtures that have not been explored to date. In this report, we propose a probabilistic matrix factorization model for predicting the activity coefficients in arbitrary binary mixtures. Although no physical descriptors for the considered components were used, our method outperforms the state-of-the-art method that has been refined over three decades while requiring much less training effort. This opens perspectives to novel methods for predicting physicochemical properties of binary mixtures with the potential to revolutionize modeling and simulation in chemical engineering.