Author

Gyeong Hwang

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#graph neural networks Open access Oct 2026

Supplementary Information for "Prediction of Solvent Aggregation in CO2-Loaded Aqueous Amines Using Machine Learning Molecular Dynamics Simulations"

Computational details for training data generation, graph neural network-based interatomic potentials (GNN-IP) development and validation. The file also includes system compositions, aggregate spatial distributions, pair distribution functions, aggregation energy estimation, and mean squared displacements for CO2-loade...

Jiwon Yu, Gyeong Hwang · AIP Publishing · 0 citations

#graph neural networks Open access Oct 2026

Prediction of Solvent Aggregation in CO2-Loaded Aqueous Amines Using Machine Learning Molecular Dynamics Simulations

Aggregation of ion pairs formed during CO2 capture may govern absorption thermodynamics and kinetics, but it is often overestimated by fixed-charge classical force fields. Here, we demonstrate the promise of graph neural network interatomic potentials, which offer quantum-level accuracy, for directly evaluating the agg...

Jiwon Yu, Gyeong Hwang · AIP Publishing · 0 citations