Graph Neural Networks for the prediction of infinite dilution activity coefficients
Published:
A GNN model that predicts isothermal infinite dilution activity coefficients. The code contains the training routines and the experiments presented in the paper Graph Neural Networks for the prediction of infinite dilution activity coefficients.
To cite this work:
@Article{sanchez_medina_GNN_2022,
author ="Sanchez Medina, Edgar Ivan and Linke, Steffen and Stoll, Martin and Sundmacher, Kai",
title ="Graph neural networks for the prediction of infinite dilution activity coefficients",
journal ="Digital Discovery",
year ="2022",
volume ="1",
issue ="3",
pages ="216-225",
publisher ="RSC",
doi ="10.1039/D1DD00037C",
url ="http://dx.doi.org/10.1039/D1DD00037C"}