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.
Patel, Absar Lakdawala, Sajan Chourasia, and Rajesh N
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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.