Workshop III: Complex Scientific Workflows at Extreme Computational Scales

May 1 - 5, 2023


One of the key changes in the landscape of high-performance computing in materials science in the last decade is the explosion of high-throughput applications where massive amounts of relatively small quantum calculations fuel the rapid exploration of the chemical space of materials. Such high throughput workflows are prime candidates for the efficient exploitation of exascale resources. This workshop proposes to build on these early successes and to take the next logical step by exploring the challenges and opportunities associated with integrating massive-scale compute-intensive simulations into a wider range of complex scientific workflows. The underlying goal is to identify and explore opportunities to maximize the impact of large-scale computing by improving its integration with various aspects of the scientific enterprise. This workshop will aim at developing new mathematical and computational approaches that enable the inclusion of massive-scale computing into complex scientific workflows.

Topics that will be covered in this workshop include:

  • Integration of direct simulations, online data analysis, and experimental data.
  • Mathematical methods for data assimilation.
  • Large-scale inverse problems.
  • Computation-aided online experimental design at massive scales.
  • Active exploration of chemical space using massive quantum calculations.
  • Workflow infrastructure.
  • Integration of numerically-intensive calculations with ML/data-science at scale.


This workshop will include a poster session; a request for posters will be sent to registered participants in advance of the workshop.

Program Flyer

Organizing Committee

Jörg Neugebauer (Max-Planck-Institut für Eisenforschung GmbH)
Amedeo Perazzo (Stanford University)
Joshua Schrier (Fordham University)
Ping Yang (Los Alamos National Laboratory)