Table 1 Summary of the Benchmark Datasets
From: Explainable uncertainty quantifications for deep learning-based molecular property prediction
Dataset | Property | Size |
|---|---|---|
QM9 | enthalpy \([\mathrm{kcal}\bullet {\mathrm{mol}}^{-1}]\) | 133,885 |
Zinc15 | water/octanol partition coefficient \([\mathrm{logP}]\) | 250,000 |
Lipophilicity | water/octanol distribution coefficient at pH7.4 \([\mathrm{logD }7.4]\) | 4187 |
Delaney (ESOL) | water solubility \([\mathrm{log}(\mathrm{mol}\bullet {\mathrm{L}}^{-1})]\) | 1128 |