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. Author manuscript; available in PMC: 2023 Aug 15.
Published in final edited form as: Artif Intell Chem. 2023 Jun 3;1(1):100004. doi: 10.1016/j.aichem.2023.100004

Table 3.

Model performance in R2 on each cluster using ECFP features.

ECFP Test set
Training set Cluster 1 Cluster 2 Cluster 3 Cluster 4
Cluster 1 0.767 −0.834 0.222 −0.317
Cluster 2 −3.917 0.399 −0.453 0.046
Cluster 3 0.036 −0.497 0.455 −0.054
Cluster 4 −1.885 −0.053 0.159 0.276