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.
Comprehensive assessment of cosmo-sac models for predictions of fluid-phase equilibria.Industrial & Engineering Chemistry Research, 56(35):9868–9884, August 2017
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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.