#graph neural networks
Oct 2026
Machine‐Learning Surrogate Modeling of DFT ‐Calculated Binding Energies for Ionic Liquid Ion‐Pairs
ABSTRACT Ion–pair binding energy is a fundamental property that governs the physicochemical behavior of ionic liquids (ILs), influencing ion dissociation, transport, interfacial behavior, and field‐driven extraction processes across a wide range of applications. Accurate prediction of this quantity is therefore essenti...
Abu Taqui Md Tahsin, Paul Trusov, Rafid Bendimerad et al.
· Journal of Computational Che... · 0 citations