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.
Deep Neural Networks for Multicomponent Molecular Systems.ACS Omega, 5(33): 21042–21053, 2020
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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.