Fig. 1

Illustration of the proposed CurvAGN framework. CurvAGN is composed of a curvature block, a PAGA block, and a pooling block. The curvature block encodes multiscale curvature structure and PAGA block incorporates the geometric information including distance, angle, and multiscale curvature, and the heterophily of protein-ligand complex graph into the representation of the complex. The pooling block outputs the co-occurrent frequency of atom pairs by the Pipooling layer and the prediction of the binding affinity by the output pooling layer