Table 3 Description of the properties being predicted for each dataset along with dataset sizes and property values ranges
From: Extended study on atomic featurization in graph neural networks for molecular property prediction
Dataset name | Predicted property | Range | Number of samples |
|---|---|---|---|
Human | Metabolic stability \(\hbox {T}_{1/2}\) (log h) | 0, 4.8 | 3578 |
Rat | Metabolic stability \(\hbox {T}_{1/2}\) (log h) | 0, 4.5 | 1819 |
QM9 | Atomization free energy at room temperature (eV) | â 714.6, â 117.8 | 134K |
ESOL | Aqueous solubility (log M/L) | â 4.1, 2.2 | 1128 |