A DimeNet++ surrogate for cryogenic CO2-CH4-N2 interpolates single-phase states but fails every vapor-liquid equilibrium solve, showing that derivative quality, not pointwise accuracy, is the limiting factor.
Force Field Comparison and Thermodynamic Property Calculation of Supercritical CO2 and CH4 Using Molecular Dynamics Simulations
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Assessing the Limits of Graph Neural Networks for Vapor-Liquid Equilibrium Prediction: A Cryogenic Mixture Case Study
A DimeNet++ surrogate for cryogenic CO2-CH4-N2 interpolates single-phase states but fails every vapor-liquid equilibrium solve, showing that derivative quality, not pointwise accuracy, is the limiting factor.