Hit diversity analysis. We also conducted the analysis of hit diversity for ChEMBL datasets. The average similarity is similar across the different architectures (Table , Figure ). The diversity of hits in these datasets exhibits a pattern consistent with that observed in LO datasets. Diversity of hits appears to be more influenced by the characteristics of the dataset itself rather than by the specific architecture of the model. perspective. Furthermore, biases that allow AI models to shortcut learning by correlating activity with simple data features like MW have been identified.