Singapore Researchers Crack Qubit Compression for Bio-Molecular Docking on IBM Hardware

Researchers from Singapore's Agency for Science, Technology and Research (A*STAR) and the National University of Singapore (NUS) have developed a hybrid quantum-classical framework that compresses qubit footprint required for structure-based drug discovery.

The team introduced a new approach called Full-Basis Encoding (FBE), which allows up to three decision variables to be hosted on a single physical qubit, reducing an N-variable optimization problem to just ⌈N/3⌉ physical qubits.

The researchers validated the framework on two biologically relevant protein-ligand complexes and executed it on IBM's 156-qubit Heron r2 processor. The results showed that the hardware measurements recovered the exact ground-truth clique assignments calculated by classical graph solvers, outperforming standard two-basis (ZX) encodings under identical circuit-depth and training budgets.

The research was supported by the National Research Foundation, Singapore, and A*STAR's Quantum Innovation Centre (Q.InC). The study demonstrates resource-efficient bio-molecular docking on digital NISQ hardware, which is a crucial step towards harnessing the power of quantum computing for real-world applications.