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Beilstein J. Org. Chem. 2024, 20, 2152–2162, doi:10.3762/bjoc.20.185
Graphical Abstract
Figure 1: Comparison of active learning approaches. (A) Classic exploitative active learning uses individual ...
Figure 2: The ActiveDelta approach improves exploitative active learning performance. (A–C) The percentage of...
Figure 3: D-MPNN-based model navigation of chemical space. T-SNE of a representative dataset (CHEMBL232-1, Al...
Figure 4: Tree-based model navigation of chemical space. T-SNE of a representative dataset (CHEMBL232-1, Alph...