A novel QUBO formulation for quantum-annealer molecular docking adds physicochemical interaction terms to a prior geometric subgraph-isomorphism approach and reports improved accuracy on D-Wave devices.
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A divide-and-conquer heuristic enables solving MWIS instances from molecular docking with graphs of 225-585 vertices on neutral-atom quantum emulators, outperforming greedy baselines and recovering provably optimal solutions on some instances.
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A Physically-Informed Subgraph Isomorphism Approach to Molecular Docking Using Quantum Annealers
A novel QUBO formulation for quantum-annealer molecular docking adds physicochemical interaction terms to a prior geometric subgraph-isomorphism approach and reports improved accuracy on D-Wave devices.
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A Scalable Heuristic for Molecular Docking on Neutral-Atom Quantum Processors
A divide-and-conquer heuristic enables solving MWIS instances from molecular docking with graphs of 225-585 vertices on neutral-atom quantum emulators, outperforming greedy baselines and recovering provably optimal solutions on some instances.