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.
A new perspective on geometric thermodynamic models.Journal of Phase Equilibria and Diffusion, 40(5):715–724, October 2019
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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.