At OpenBioSim, one of our key focuses is exploring how new academic research can unlock future innovations in computational chemistry. We were delighted to contribute a use case earlier this month at the UK Quantum Hackathon, organised by the National Quantum Computing Centre, to investigate the applicability of emerging quantum computers to challenging problems in computational chemistry.
Over 2.5 days, a diverse team of physicists, mathematicians, computer scientists, and engineers (Benjamin Izett, Erik Millar, Linquan Gong, Nikhil Santosh Kumar, Rodion Rasulov) worked intensively on the use case “Quantum Computation of Excited State Properties of Molecular Oxygen.“ The team successfully prototyped variational quantum algorithms to map out with electronic structure theory the potential energy surface of O2 in its electronic ground state and low-lying excited states.
Thanks to the support of Google Cloud—along with mentors Hariprasad Radahakrishnan and Sebastiaan Fauquenot—the algorithms were executed on noiseless emulators using cloud infrastructure. This enabled the team to leverage parallelism to run multiple VQE simulations concurrently, mitigating the risks of sub-optimal energy convergence. With additional support from quantum hardware company Alice & Bob—and the help of mentor Alice Moutenet—the team also explored resource requirements for porting noiseless implementations of VQE and QPE algorithms to noisy emulation models of future fault-tolerant quantum devices.
Altogether, these efforts shed light on the significant challenges quantum technologies must overcome to unlock high-value applications in chemistry. The completion of this use case also helped outline how future hybrid classical–quantum computing workflows could eventually enhance—or even replace—current molecular modelling practices in the pharmaceutical sector.
Well done, Team DoubleO Quantum !
Written by Julien Michel
