HANNA is a thermodynamically consistent ML model for predicting excess Gibbs energy from molecular structures, trained on various binary mixture data and extended to multi-component mixtures using geometric projection.
Some aspects of multicomponent excess free energy models with subregular binaries.Geochimica et Cosmochimica Acta, 58(18):3763–3767, September 1994
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Thermodynamically consistent machine learning model for excess Gibbs energy
HANNA is a thermodynamically consistent ML model for predicting excess Gibbs energy from molecular structures, trained on various binary mixture data and extended to multi-component mixtures using geometric projection.