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Table 2 \(\rho _{\Delta \text {error}}\) comparison using a different clustering method

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

UQ Type

Method

Model

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

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

Distance

Data density (FP)

MDM

0.857

0.600

GNN

0.693

0.400

GBM

0.546

0.300