David Q. Liu

CAGE-QMol: A Constraint-Aware Quantum-Inspired Optimization Framework for Brain-Penetrant Multi-Target Alzheimer’s Drug Discovery

A mathematically grounded penalty selection rule for constrained drug-discovery QUBOs, a single end-to-end pipeline from raw public data to ranked, 3D-embedded leads, and reproducible head-to-head benchmarks between classical, quantum-inspired, and QAOA-simulated optimizers on a real Alzheimer’s task are contributed.