Table 5 Correlation of UQ metrics across model architectures or target properties
Metric | Dimension 1 | Dimension 2 | Correlation |
|---|---|---|---|
ENCE | MDM | GNN | 0.93 |
\(\rho _{\text {error}}\) | MDM | GNN | -0.66 |
\(\rho _{\text {ood}}\) | MDM | GNN | 0.90 |
\(\rho _{\Delta \text {error}}\) | MDM | GNN | 0.27 |
ENCE | Solubility | Redox | 0.67 |
\(\rho _{\text {error}}\) | Solubility | Redox | 0.91 |
\(\rho _{\text {ood}}\) | Solubility | Redox | 0.51 |
\(\rho _{\Delta \text {error}}\) | Solubility | Redox | 0.80 |