Changming Yao

Hierarchical Graph Representation Learning From a Statistical Perspective for Generalizable and Interpretable Protein-Ligand Binding Affinity Prediction.

Protein-ligand binding affinity (PLA) prediction aims to guide rational drug design by estimating the strength of interaction. The effectiveness of the representation learning of protein and ligand is key to successful PLA prediction. To this end, attention mechanism, as a powerful architectural paradigm, has been intr...