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Oak Ridge, Argonne, and Brookhaven nationals labs join ATOM consortium

The U.S. Department of Energy’s Oak Ridge, Argonne, and Brookhaven national laboratories are joining a consortium created to research the use of artificial intelligence in drug discovery.

The consortium, called the Accelerating Therapeutics for Opportunities in Medicine (ATOM), is a public-private ATOM consortium that seeks to speed up the drug discovery process while making it safe and patient-centric. ATOM is currently developing a drug design platform that integrates diverse data with AI, high-performance computing, and advanced experimental technologies. This initiative aims to shorten the drug discovery timeline from five years to less than one year.

“Bringing the experience and expertise from three additional DOE national laboratories to ATOM’s current partners, including the Frederick National Laboratory for Cancer Research, sponsored by the National Cancer Institute, reinforces ATOM as a valuable national resource to create powerful new capabilities for the cancer research community, building collaborations and driving advances in translational research to develop treatments more quickly,” Eric Stahlberg, director of the Biomedical Informatics and Data Science group at FNL and co-lead of the ATOM consortium, said.

Marti Head, the director at the Oak Ridge National Laboratory-University of Tennessee Joint Institute for Biological Sciences, helped create ATOM when she was at GlaxoSmithKline. Now at ORNL, Head has continued to contribute to ATOM’s progress. ORNL is the DOE’s largest science and energy laboratory with expertise in accelerating scientific discovery through modeling and simulation on powerful supercomputers. It will apply its capabilities to this effort with ATOM.

“Tightly coupling these quantitative systems pharmacology models with the larger AI workflow is what sets ATOM apart from other AI-driven drug discovery methods,” Head said. “By integrating high-performance computing, simulation, and big data with chemistry and biology at scale, we can think about drug discovery in one coherent, networked piece and get drugs to patients faster with a greater probability of success. Thinking about the challenges we’ve all been struggling with since the start of the COVID-19 pandemic in March of 2020 is a perfect example of why having these drug discovery tools that can operate holistically and help us move faster is so important for the world.”

Argonne National Laboratory is a leader in high-performance computing and computer sciences, including data science, applied mathematics, and computational science.

“We are excited to officially join the ATOM consortium, having collaborated closely with members on scientific research efforts since its formation,” said Rick Stevens, Argonne associate laboratory director for Computing, Environment and Life Sciences. “At Argonne, we are actively developing and applying computational, and machine learning approaches to a broad range of challenges in life sciences, including drug screening for COVID-19 and cancer. We look forward to continuing these efforts as part of the ATOM consortium.”

Brookhaven National Laboratory will also share its experience in creating HPC frameworks that support optimal experimental design, or OED, for advanced simulations.

“At Brookhaven, we are excited to apply our team’s work developing and using optimization algorithms directly to ATOM’s diverse computational data-driven modeling efforts,” Francis Alexander, deputy director of the Computational Science Initiative, said. “Often, mathematical models and systems of interest to ATOM cancer therapy problems are uncertain and under-characterized due to their extremely complex nature. At Brookhaven, our artificial intelligence, machine learning, and applied mathematics work aims to unravel complexities to design computational and laboratory experiments that achieve discovery goals in the most efficient manner.”

Dave Kovaleski

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