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.
Towards the prediction of drug solubility in binary solvent mixtures at various temperatures using machine learning.Research Square, 2024
1 Pith paper cite this work. Polarity classification is still indexing.
1
Pith paper citing it
fields
cs.LG 1years
2026 1verdicts
UNVERDICTED 1representative citing papers
citing papers explorer
-
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.