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Quantum Leap: Simulating Molecules with Hybrid Supercomputing
5 May
Summary
- Hybrid quantum-supercomputer approach simulated a 12,635-atom molecule.
- Two IBM Heron quantum computers and two supercomputers were used.
- This breakthrough advances drug discovery simulations significantly.
Researchers have achieved a significant milestone in molecular simulation by employing a hybrid approach that merges quantum and conventional supercomputing power. This collaborative effort successfully determined the properties of a molecule comprising 12,635 atoms, a record-breaking feat for quantum computing capabilities.
The team harnessed two IBM Heron quantum computers, situated at RIKEN and the Cleveland Clinic, in conjunction with the supercomputers Fugaku and Miyabi-G. They focused on simulating protein-ligand complexes, a crucial step in understanding drug molecule behavior.
This innovative strategy divides computational tasks, leveraging quantum computers for specific fragment calculations and supercomputers for overall processing. The back-and-forth exchange between these machines over more than 100 hours proved effective, even as the technology continues to evolve.
The successful simulation offers practical pathways for utilizing current quantum hardware and marks a promising first step toward achieving definitive quantum advantage in complex scientific calculations.
