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quant-ph2026
SQD-Enabled Circuit Compression for Resource-Efficient Quantum Chemistry
Kangyu Zheng, Yidong Zhou, Jinglei Cheng +3
Sample-based Quantum Diagonalization (SQD) recovers ground-state energies by classically diagonalizing a Hamiltonian in the subspace spanned by quantum samples, requiring only bits…
physics.chem-ph2026
Q-Score: A Quantum-Native Scoring Function for Molecular Docking
Kangyu Zheng, Yidong Zhou, Ruihao Li +3
Molecular docking predicts how a small molecule binds to a protein and is a key bottleneck in drug discovery. Classical scoring functions sum empirical pairwise contacts, blind to…
cs.LG2026
Beyond Affinity: A Benchmark of 1D, 2D, and 3D Methods Reveals Critical Trade-offs in Structure-Based Drug Design
Kangyu Zheng, Kai Zhang, Jiale Tan +7
Currently, the field of structure-based drug design is dominated by three main types of algorithms: search-based algorithms, deep generative models, and reinforcement learning. Whi…