Hungarian Researchers Develop Advanced Computer Simulation Model for Biochemical Relationships
-
Loading... - Maria Bost
- 05 Nov 2024
- 76 Views
- 0 Like
- 0 Comment
Two Hungarian researchers, Andor Menczer and Örs Legeza Menczer, have achieved a significant breakthrough in the field of supercomputer simulations, particularly in modeling complex quantum-physical systems. Their work, announced by the HUN-REN Hungarian Research Network, sets a new computational benchmark that could revolutionize research in areas such as drug development and energy transport.
The researchers developed a simulation program capable of executing 250 quadrillion elementary operations per second, utilizing a tensor network algorithm. This remarkable achievement was accomplished by Menczer, a PhD student at ELTE, and Legeza, a scientific advisor at the HUN-REN Wigner Physics Research Center. Their findings were published in collaboration with the US Pacific Northwest National Laboratory and industry partners NVIDIA and SandboxAQ.
“This achievement with AI accelerators sets a new standard in computational quantum matter modeling, challenging the performance balance between classical and quantum computers,” stated Legeza. The team reached an impressive performance of 246 TeraFlops on the NVIDIA DGX-H100, which is comparable to the combined power of 80 high-performance, 128-core computers or 700-1000 modern laptops. This performance is about half of the 0.6 PetaFlops capacity of Komondor, a Hungarian AI-enabled supercomputer.
The breakthrough underscores the potential of new hardware tools for algorithms that extend beyond traditional AI applications. A joint press release from the US Department of Energy, Pacific Northwest National Laboratory, NVIDIA, and SandboxAQ highlighted the significance of this accomplishment. HUN-REN noted that performance could be further enhanced by linking multiple computers, potentially achieving several PetaFlops with a multinode setup. For context, a leading Japanese supercomputer reached a performance of 10 PetaFlops in 2015.
Legeza emphasized the synergy between advanced mathematical algorithms and rapid IT advancements, stating, “The synergy of advanced mathematical algorithms and rapid IT advances is making it possible to study complex quantum systems that researchers once only dreamed of.”
In addition to computational advancements, the research has made strides in modeling complex metal-containing molecules, which are crucial in various industrial and biological processes. Metal-containing catalysts are essential for driving key reactions in industries ranging from medicine to energy generation. By optimizing these reactions, the researchers aim to address global challenges related to green energy production and environmental sustainability.
The innovative simulation approach has garnered industrial interest, as the combination of the tensor network algorithm with AI-based methods creates a transformative environment for the pharmaceutical and chemical sectors. The substantial performance gains allow calculations that previously took months to be completed in just a day, providing a powerful toolkit for quantum chemical modeling. The team continues to collaborate with engineers at NVIDIA and AMD to optimize the algorithm on newer hardware, further enhancing its capabilities.
