Two quantum computers and two supercomputers teamed up to break the record on the biggest molecule yet to be simulated using quantum hardware
One of the most promising uses for quantum computers is to simulate proteins that could help us discover new drugs, but these devices are currently too error-prone for the task.
However, two quantum computers have now broken a simulation record – determining the properties of a molecule with 12,635 atoms – with some help from supercomputers. To understand the behaviour of drug molecules, we need to pin down the quantum states and energies of their electrons, which is a quantum problem that can often be solved only approximately on conventional computers.
A collaboration between researchers at the Cleveland Clinic in Ohio, the US tech firm IBM and the Japanese scientific institute RIKEN has instead turned to quantum computers, which “speak” quantum physics by default. They developed athat combines quantum computers and conventional supercomputers and used it to simulate two unprecedentedly large molecules, with one about 40 times bigger than the past largest molecule simulated using a quantum computer.
The researchers used two IBM Heron quantum computers, one located at RIKEN and one at the Cleveland Clinic, and two supercomputers called Fugaku and Miyabi-G, which are among the most powerful in the world. For the molecules, the team chose two combinations of a protein and a small molecule, or “protein-ligand complexes”, that Merz says are well studied and popular as fundamental examples in biomedical sciences.
The team also simulated them in a layer of water, bringing the results closer to mimicking how researchers work with the molecules in the lab.. So, the team divided up the work of molecular simulations between the four machines, using the quantum computers only to calculate specific properties of some fragments of the molecules. The output was then handed to the supercomputers and the whole calculation was a back-and-forth between the two types of computers over more than 100 hours.
Even so, the team thinks the process was faster than it would have been without quantum hardware, saysat IBM. The simulations also estimated the lowest energies of the molecules with an accuracy competitive with some more standard methods, though not yet unequivocally superior.at the University of Pittsburgh in Pennsylvania says the team offers something that’s hard to come by: namely, practical steps towards useful quantum calculations using hardware that’s actually in use.
He adds that “the scale of the experiment is genuinely impressive”. Liu also says the new approach should be encouraged as a way to make quantum computers useful even before they are made error-proof.
However, whether it can be rigorously mathematically proven that there are cases where the hybrid method will always guarantee superior performance – quantum advantage – is still an open question, he says. Chow says while the current work indicates that quantum hardware might be superior for some parts of the calculation, the new simulation record israther than definitive.
“There’s this groundswell of just pushing the envelope of what can be done,” he says. “To me, the exciting piece is that it’s just getting started. ”
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