ConfSolv: Prediction of Solute Conformer-Free Energies across a Range of Solvents
L Pattanaik, A Menon, V Settels… - The Journal of …, 2023 - ACS Publications
Predicting Gibbs free energy of solution is key to understanding the solvent effects on
thermodynamics and reaction rates for kinetic modeling. Accurately computing solution free …
thermodynamics and reaction rates for kinetic modeling. Accurately computing solution free …
Graph Information Bottleneck-Based Dual Subgraph Prediction for Molecular Interactions
L Li, W Dong - IEEE Access, 2024 - ieeexplore.ieee.org
Recently, graph neural networks have achieved remarkable success in predicting molecular
interactions. However, existing methodologies often fall short of comprehensively …
interactions. However, existing methodologies often fall short of comprehensively …