Gibbs–Helmholtz graph neural network: capturing the temperature dependency of activity coefficients at infinite dilution
Published in Digital Discovery, 2023
Recommended citation: Medina, E.I.S., Linke, S., Stoll, M. and Sundmacher, K., 2023. Gibbs–Helmholtz graph neural network: capturing the temperature dependency of activity coefficients at infinite dilution. Digital Discovery. https://doi.org/10.1039/D2DD00142J
Here, we develop a hybrid model combining graph neural networks with a Gibbs-Helmholtz derived expression for predicting limiting activity coefficients at varying temperatures.