Preprint
Jul 2026
Q-Score: A Quantum-Native Scoring Function for Molecular Docking
Q-Score is introduced, encoding GNN-predicted orbital donor-acceptor energies into a weighted graph and scoring binding by solving a maximum-weight vertex clique problem via Digitized-Counterdiabatic QAOA, enriching for strong orbital interactions at twice the random rate.
Kangyu Zheng, Yidong Zhou, Ruihao Li et al.
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