Deciphering Fingerprints of 3D Molecular Surfaces for Accurate Epitope Prediction

arXiv:2606.23830v1 Announce Type: new Abstract: Molecular surfaces encode the geometric and physicochemical patterns that determine antibody-antigen recognition, central to epitope prediction. However, existing methods rely on sequences or backbone structures and struggle to capture discontinuous, surface-driven epitopes. This study presents SurfBind, a surface-centric learning framework for epitope prediction that operates directly on molecular surface representations. SurfBind integrates geome...