Workshop: First Combined International Workshop on Interactive Urgent Supercomputing
Authors: Arnaud Renard (University of Reims Champagne-Ardenne (URCA))
Abstract: The Regional HPC Center ROMEO is positioned in a dual dimension of research support: offering high-performance computing resources as a service and contributing scientifically to R&D or research projects, whether multidisciplinary or purely HPC, by relying on a history of collaboration with national research structures, services and technology providers.
In March 2020, at the outbreak of COVID-19, researchers in IA and HPC focused on the use of Deep Learning to model and predict the evolution of COVID with the scarce data available at that moment. Public health data but also population and individuals mobility patterns were the first parameters added to the model, reaching accurate predictions. Later on, additional data on public health actions (lockdown, curfews, vaccination) and more detailed population profiles were integrated to the model. Currently, the model is integrated into a decision support tool available for French public decision makers.
In parallel to this, a long-standing collaboration with biochemists on high performance molecular docking using GPUs allowed us to launch a massive-scale campaign to virtually screen 326 thousand druggable molecules against 20 target proteins of the COVID. The two most powerful French GPU supercomputers were mobilized, including half of the ROMEO supercomputer, to produce the equivalent of 1,500 years of calculation in a few days and thus identify a group of drugs with potential virus inhibition capabilities. The one hundred top-most promising molecules were synthesized and now are being assessed in-vitro.