Biomolecular simulation and machine learning in the exascale era: first applications and perspectives
Location: Scuola Normale Superiore, Pisa CECAM-IT-SISSA-SNS
Supercomputers are key tools for biomolecular simulation. From drug discovery to biomaterials and synthetic biology, ever-more powerful computers make innovation happen faster. At this time, we are witnessing a real hardware revolution with exascale machines (1018 floating-point operations per second), which will pave the way for unprecedented developments in natural science. These are currently being installed all over the world, from Oak Ridge in the US to the RIKEN Center for Computational Science in Japan. Europe is well positioned here, with Juelich as a recipient of an exascale machine (www.fz-juelich.de/en/news/archive/press-release/2022/first-european-exascale-supercomputer-coming-to-julich). In spite of its unprecedented promises, however, the realization in biomolecular simulation faces a variety of serious challenges, particularly in processing and managing extremely large data sets.
Paolo Carloni (Forschungszentrum Jülich and RWTH Aachen University, Germany) - Organiser
Giuseppe Brancato (Scuola Normale Superiore) - Organiser
Marco De Vivo (Istituto Italiano di Tecnologia) - Organiser
Thomas L. Beck (Oak Ridge National Laboratory) - Organiser