IBM Team Runs 12,635 Atom Molecular Simulation Using Quantum Computers

A team from Cleveland Clinic, RIKEN and IBM was named a finalist for the 2026 ACM Gordon Bell Prize, IBM said in a press release. The researchers simulated biologically meaningful molecules at a scale of 12,635 atoms, which IBM described as the largest known simulation of this kind using quantum computers.

The work combined IBM Quantum Heron processors with the Fugaku and Miyabi-G supercomputers and RIKEN's ROQUO quantum GPU system. Parts of the calculation used up to 94 qubits and nearly 6,000 quantum operations, while classical systems reassembled the results into complete molecular representations.

The research expands on an earlier simulation of a 303 atom protein and reports improved scale and accuracy, including calculations of molecular binding energies relevant to drug discovery. The prize winner will be announced during SC26 in Chicago, which runs from November 15 to 20, 2026.