A team led by Associate Professor Giuseppe Barca from the University of Melbourne has been awarded the 2024 Gordon Bell Prize, the highest international honour in high-performance computing, for their pioneering work enabling quantum-accurate simulations at unprecedented scale.
The accolade was announced at SC24, the world’s premier supercomputing conference, held this year in Atlanta, Georgia. Often referred to as the “Nobel Prize of Supercomputing”, the Gordon Bell Prize recognises outstanding achievements in applying high-performance computing (HPC) to advance science, engineering, and large-scale data analytics.
Their award-winning project, “Breaking the Million-Electron and 1 EFLOP/s Barriers: Biomolecular-Scale Ab Initio Molecular Dynamics Using MP2 Potentials“, marks a significant step forward in computational chemistry and biomedical science. The team achieved the world’s first quantum-accurate simulation of biological systems at a scale necessary to truly understand how drug molecules behave in the body—capturing interactions at the atomic level in real-time with chemical accuracy.
A Journey that Began at Pawsey
Before reaching the scale of Frontier, the world’s most powerful supercomputer based at Oak Ridge National Laboratory in the United States, this transformative research began on Setonix, Australia’s most powerful research supercomputer housed at the Pawsey Supercomputing Research Centre.
Supported through Pawsey’s PaCER program, the team first validated and scaled their quantum chemistry code on Setonix, leveraging its hybrid architecture and advanced GPU capabilities. These early tests laid the computational groundwork that enabled the project to break the exascale barrier later—performing over one quintillion calculations per second—on Frontier.
“This work demonstrates the vital role Australia’s national infrastructure plays in enabling ambitious science,” said Mark Stickells, Pawsey CEO. “By supporting this project early through our PaCER program and enabling access to Setonix, we helped catalyse one of the most significant achievements in global high-performance computing this year.”
A New Frontier in Drug Design
By reaching quantum-level simulation fidelity at biologically relevant scales, the team’s software opens new possibilities for medical research and drug development. Traditionally, designing and testing new drugs is an expensive and time-consuming process. This innovation allows researchers to simulate not only how a drug moves through a biological system but also how it interacts at the quantum level—predicting events like chemical bond breaking and formation that are critical to understanding efficacy and toxicity.
These advances could accelerate the development of new treatments, reduce R&D costs, and make it feasible to explore therapies for diseases that have so far been difficult to tackle with conventional tools.
Global Collaboration, Australian Impact
The project was a collaboration between the University of Melbourne, Australian National University, Oak Ridge National Laboratory, Advanced Micro Devices (AMD), and the quantum start-up QDX Technologies, co-founded by Associate Professor Barca in 2023. QDX is already working with pharmaceutical companies and tech start-ups across Australia, Singapore, and the United States to apply these quantum simulation techniques to real-world drug development.
Recognising Australia’s Research Excellence
This international recognition places Australia at the forefront of exascale science and illustrates the global relevance of our national research infrastructure. It also highlights the strength of programs like PaCER, which nurture high-impact projects through early access to cutting-edge computational tools and expert support.
Associate Professor Giuseppe Barca and his team have been awarded the 2024 Gordon Bell Prize.
Pawsey is now displaying one of the Gordon Bell certificates handed by the Team
