February 2025 OLCF User Conference Call: The Digital Chemistry Revolution – A Synergy of HPC, AI, and Quantum Mechanics

The OLCF hosts monthly User Conference Calls. These calls are your opportunity to speak with center personnel to get the latest updates, express any concerns you may have, etc. No registration is required for this event. An email with an invite to the event will be sent to OLCF users approximately one week beforehand.

Monthly Topic:  The Digital Chemistry Revolution—A Synergy of HPC, AI, and Quantum Mechanics

Speaker: Giuseppe Barca (University of Melbourne)

Abstract:

During this presentation, Giuseppe Barca will give an overview of his team’s efforts running on Frontier that led to winning the 2024 ACM Gordon Bell Prize (“Breaking the Million-Electron and 1 EFLOP/s Barriers: Biomolecular-Scale Ab Initio Molecular Dynamics Using MP2 Potentials“):

Scientific progress in fields such as drug discovery, sustainable manufacturing, and materials science increasingly depends on our ability to precisely simulate matter at large atomistic scales. Current simulation methods, however, remain either slow or prone to inaccuracies, forcing heavy reliance on physical experimentation that introduces delays, increases costs, and carries inherent limitations.

We introduce a digital chemistry paradigm that addresses these challenges by integrating many-GPU high-performance computing, machine learning, and computational quantum chemistry. By leveraging novel algorithms and software optimizations, we overcome the steep computational cost and efficiency limitations that have historically hindered the use of high-accuracy quantum chemistry methods at large molecular scales and useful speed. Awarded the 2024 Gordon Bell Prize, our approach enables, for the first time, quantum-level simulations of complex bioscale molecular systems with unprecedented accuracy, approaching that of physical experiments.

Through exascale supercomputing, automated workflows, and machine learning models trained on quantum-accurate data, we streamline end-to-end simulation and molecular design processes. These intelligent workflows reduce dependency on laboratory experiments, offering a fully automatable, cost-effective, adaptive, and highly precise solution for investigating complex molecular phenomena.

The result is a powerful platform that accelerates discoveries and transforms research across chemistry, biology, and engineering.

Slides | Recording | Tip of the Month

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