Variational Quantum Attention for Molecular Graph Learning
This study addresses the limitations of classical attention mechanisms in molecular graph learning by investigating how variational quantum circuits can reshape attention behavior. We propose an edge-aware variational quantum attention mechanism that introduces a novel parameterization scheme encoding central atoms, neighboring atoms, and chemical bonds into quantum states, thereby enabling synergistic modeling of atomic and bond features. This mechanism reveals distinct attribution patterns between quantum and classical attention. Evaluated across five molecular property prediction tasks, our approach achieves performance comparable to GATv2, with particularly significant improvements on the BBBP dataset. Furthermore, a BACE1 case study validates its advantages in maintaining structure–activity relationship consistency.