Graph neural networks for the prediction of infinite dilution activity coefficients
Published in Digital Discovery, 2022
Recommended citation: Medina, E.I.S., Linke, S., Stoll, M. and Sundmacher, K., 2022. Graph neural networks for the prediction of infinite dilution activity coefficients. Digital Discovery, 1(3), pp.216-225. https://doi.org/10.1039/D1DD00037C
Here, we develop the first Graph Neural Network framework for predicting infinite dilution activity coefficients using an isothermal dataset.