New Argonne Supercomputer, Built for Next-Gen AI

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The exascale power of Aurora will help researchers rapidly test complex models involving millions of variables, while its optimization for artificial intelligence allows machine learning to automatically select and refine the best-performing strategies.

“The CANDLE team is excited to unleash Aurora’s full capability to help humanity in ways impossible before,” said Rick Stevens, associate laboratory director for computing, environment and life sciences at Argonne, professor of computer science at UChicago and principal investigator on CANDLE. “Chemotherapy has been available for about 75 years. However, we have never been able to predict effectively which patients will respond to it. Devising ways of incorporating molecular information and visual information to build more predictive models will help distinguish which tumors which will respond to a given drug and those that won’t. With exascale computing, we have a chance to do that, and that will change the lives of millions of people.”

Exploring Larger Spaces, from Atoms to Universes

Supercomputers are especially well suited for helping scientists explore and simulate enormous, data-rich environments—from atomic level processes to the history of the entire universe. Salman Habib, the director of Argonne’s Computational Science Division and Senior Member of the Kavli Institute for Cosmological Physics at the University of Chicago, has conducted some of the largest simulations of the universe ever performed on a supercomputer. With Aurora, he will be able to create even more detailed simulations that guide experimentalists towards the best places to find dark matter, dark energy and other mysteries of the universe.

“These include very realistic simulations of structure formation in the universe including gravitational and astrophysical effects—how the very smooth initial conditions in the far past transform into the lumpy matter distributions we see today,” Habib said. “Some simulations that took months will be performed in days, and more interestingly, some large and complex simulations that could not be done at all due to memory and performance limitations will become possible.”

“Some large and complex simulations that could not be done at all due to memory and performance limitations will become possible.”

Aurora will also stimulate efforts to design the technologies of tomorrow, pinpointing materials with the properties needed to build stronger batteries, solar panels that more efficiently convert light to energy, and quantum computers. Researchers will also be able to run more detailed molecular models than ever to understand the structure and function of cellular proteins, revealing new therapeutic targets and driving the development of precise drugs.

“I see this more as a qualitative breakthrough than just a timing breakthrough,” said Giulia Galli, the Liew Family Professor of Electronic Structure and Simulations in the Institute for Molecular Engineering and professor of chemistry at the University of Chicago. “The real breakthrough will come by the calculation of many properties of many materials at the same time—in a way we cannot do today—and that will finally enable design using computational, atomistic techniques.”

The Aurora contract is valued at over $500 million and the system will be delivered to Argonne National Laboratory by Intel and sub-contractor Cray Computing in 2021.

“We chose the name Aurora because it encompasses our aspirational goal to create a system which in some sense can illuminate the world,” Stevens said. “This marks a turning point in the history of supercomputing as artificial intelligence becomes integrated into traditional high-performance computing systems at the largest scale known to man.”

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