Our GNN model for predicting infinite dilution ACs of solutes in ILs at varying temperatures is illustrated in Fig. 1. We first convert the molecules of an IL ...

Jun 23, 2022 · Abstract:Ionic liquids (ILs) are important solvents for sustainable processes and predicting activity coefficients (ACs) of solutes in ILs ...

Graph neural networks for activity coefficient prediction of solutes in ionic liquids. · Fast prediction of temperature-dependent infinite dilution activity ...

Graph neural networks for temperature-dependent activity coefficient prediction of solutes in ionic liquids ... Ionic liquids (ILs) are important solvents for ...

Jun 23, 2022 · Graph neural network model for prediction of the temperature-dependent infinite dilution activity coefficient of solutes in ionic liquids. σ) to ...

Jun 23, 2022 · Ionic liquids (ILs) are important solvents for sustainable processes and predicting activity coefficients (ACs) of solutes in ILs is needed.

This includes methods for predicting infinite dilution activity coefficients from molecular structures and closely related solvation free energies using matrix ...

Ionic liquids (ILs) are important solvents for sustainable processes and predicting activity coefficients (ACs) of solutes in ILs is needed.

May 29, 2022 · This is the source code for the paper Graph neural networks for predicting temperature-dependent activity coefficients of solutes in ionic ...

Feb 2, 2023 · Together with the SVT group at RWTH, we have a new publication on graph neural networks for temperature-dependent activity coefficient ...