2.

Prediction accuracy of MaSIF-PMP for a 130-protein test set. (a) Distribution of per-protein ROC AUC scores. Each score is computed for an entire protein by comparing surface-level predicted scores to ground-truth labels. (b) Snapshots of ground-truth labels and surface-level predicted scores by MaSIF-PMP for the top-performing PMP, perforin C2 domain (PDB ID: 4Y1T, chain A). IBS scores range from 0 (for nonbinding regions) to 1 (for the IBS) and are visualized using a blue-to-red color scale with the color assigned to the point at the center of each labeled patch.