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.
MixtureSolDB, dataset of solubility values for organic compounds in binary mixtures of solvents at various temperatures.ChemRxiv, 2025
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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.