Open access
Jan 2026
An algebraic graph neural network model for protein-ligand binding affinity prediction
An Algebraic Graph Neural Network model designed to encode molecular structures into a low-dimensional graph representation while preserving critical biochemical interactions is introduced, demonstrating superior performance in binding affinity prediction compared to state-of-the-art scoring functions.
Augustine Ouru, Xi Chen, Cameron Yeagle et al.
· Computational and Mathematic... · 0 citations