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Table 3 Mean distance by fingerprint similarity between molecular groups

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

Group

PCA, within OOD

PCA, OOD vs. ID

Butina, within OOD

Butina, OOD vs. ID

Group 1

0.502

1.045

0.943

0.992

Group 2

0.784

0.994

0.921

0.995

Group 3

0.959

0.987

0.801

0.988

Group 4

0.924

1.039

0.774

0.961

Group 5

0.701

1.141

0.819

0.975

  1. Larger number implies greater distance. Within OOD is the mean distance between all pairs of OOD molecules
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Journal of Cheminformatics

ISSN: 1758-2946

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