An illustration of hunting for model cliffs. On the left side of the chemical map, two points lie in close proximity yet display contrasting colors. Further investigation into this peculiar observation uncovers that although these two compounds share a high degree of structural similarity, they exhibit opposite activities, posing a challenge that the model fails to address effectively. The visualised data is: Estrogen Binders dataset.

Two clusters have been attributed with high confidence by the reference model. The denser cluster on the left represents steroid derivatives, while the right, less defined cluster includes polychlorinated biphenyls and polyphenols. The visualised data is: Estrogen Binders dataset.

A screenshot of the KNIME visualization of chemical space using MolCompass KNIME node.