Xingshuo Fan

Prediction of MOF Adsorption Isotherms and High-Throughput Screening Using a Physics-Informed Membranes Graph Neural Network

Metal-organic frameworks (MOFs) are prime CO 2 -capture candidates, but grand canonical Monte Carlo (GCMC) screening is costly when full isotherms, not single uptakes, are required; machine learning surrogates rarely resolve the continuous pressure response. We report a physics-informed pressure-aware multi-task graph...