Researchers bring AI and simulation tools in the fight against covid 19

Researchers bring AI and simulation tools in the fight against covid 19

The U.S. Department of Energy’s (DOE) Argonne National Laboratory is leading efforts to combine artificial intelligence (AI) and cutting-edge simulation workflows to better understand biological observations and accelerate drug discovery in its ongoing campaign to reveal the inner workings of the Sar-CoV-2 virus.

Argonne started working with academic and commercial research partners to achieve near real-time feedback between simulation and AI approaches in order to better understand how two proteins in the SARS-CoV-2 viral genome, nsp10 and nsp16, interact to help the virus replicate and evade the host’s immune system.

The team accomplished this feat by combining two distinct hardware platforms: Cerebras CS-1, a processor-packed silicon wafer deep learning accelerator, and ThetaGPU, an AI- and simulation-enabled extension of the Theta supercomputer, which is housed at the Argonne Leadership Computing Facility, a DOE Office of Science User Facility. To accomplish this, the researchers created Stream-AI-MD, a unique use of the AI approach known as deep learning to drive adaptive molecular dynamics (MD) simulations in a streaming fashion. Data from simulations is sent from ThetaGPU to the Cerebras CS-1 platform in order to examine how the two proteins interact at the same time.

The research was published in the proceedings from the Platform for Advanced Scientific Computing Conference

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