Author

Ruihao Li

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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. · 0 citations