Figure 7
Adversarial augmentations. (a) Augmented molecules are generated through an edge-deletion process that selects the edge of the molecular graph to delete by following two criteria: (i) the deletion of the selected edge must generate an adversarial molecule whose distance to the Bemis–Murcko scaffold of the original molecule is less than a defined threshold (\(\mu\)) and (ii) the selected edge must have a negative gradient and the gradient magnitude must be maximal. (b) Comparison of intra-class distance as a function of different similarity metrics. We computed the distances between the Morgan fingerprints of molecules from a specific target class and of their corresponding Bemis–Murcko scaffolds to assess the average intra-class distance as a function of different similarity metrics. We selected the Rogot–Goldberg similarity descriptor due to its high performance for intra-class similarities. Created with BioRender.com.
