Strong absolute accuracy on mixture properties often masks poor recovery of non-ideal behavior, with large drops under strict molecule splits, making transfer to unseen molecules the central challenge.
Gibbs–Helmholtz graph neural network: capturing the temperature dependency of activity coefficients at infinite dilution.Digital Discovery, 2:781–798, 2023
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A Systematic Evaluation of Molecular Mixture Behavior Prediction
Strong absolute accuracy on mixture properties often masks poor recovery of non-ideal behavior, with large drops under strict molecule splits, making transfer to unseen molecules the central challenge.