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Table 7 Correlations of AL results with UQ metrics

From: Evaluating uncertainty-based active learning for accelerating the generalization of molecular property prediction

 

Generalization

Standard

Metric

OOD Bin

Whole

ID Bins

Whole

ENCE

−0.40

−0.32

0.40

0.40

\(\rho _{\text {error}}\)

−0.31

−0.29

0.20

0.07

\(\rho _{\text {ood}}\)

0.89

−0.01

−0.77

−0.14

\(\rho _{\Delta \text {error}}\)

0.69

0.23

−0.33

0.13

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Journal of Cheminformatics

ISSN: 1758-2946

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