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.
On the influence of basis sets and quantum chemical methods on the prediction accuracy of cosmo-rs.Physical Chemistry Chemical Physics, 13(48):21344, 2011
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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.