Table 1 Description of QSAR/QSPR datasets
From: Improving VAE based molecular representations for compound property prediction
Dataset | Acronym | Task | Final dataset size |
|---|---|---|---|
Aqueous solubility | logS | regression | 6668 |
Molecular lipophilicity | logD | regression | 6217 |
Blood–brain barrier penetration | logBB | classification | 2906 |