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DTSTAMP:20260724T151406Z
LOCATION:Bldg. 6 - 002
DTSTART;TZID=Europe/Stockholm:20260629T133000
DTEND;TZID=Europe/Stockholm:20260629T153000
UID:submissions.pasc-conference.org_PASC26_sess102@linklings.com
SUMMARY:MS1A - Next-Gen Scientific Workflows: Co-Designing for HPC, Cloud,
  and Beyond
DESCRIPTION:Access the recording\n\nOrganizer(s): Fabio Affinito (CINECA),
  Nur Aiman Fadel (ETH Zurich / CSCS), and Filippo Spiga (NVIDIA Inc.)\n\nT
 he increasing complexity and heterogeneity of modern scientific applicatio
 ns require advanced approaches to orchestrating and optimizing computation
 al workflows across high-performance computing (HPC) and cloud environment
 s. Scientific domains such as materials science, earth system modelling, a
 nd life sciences increasingly rely on complex, data- and compute-intensive
  workflows that span heterogeneous infrastructures and software stacks. Th
 is workshop aims to bring together researchers, software developers, and i
 nfrastructure providers to explore workflow management and system co-desig
 n in the context of real-world applications. The minisymposium cover three
  use cases, each representing a distinct scientific domain: materials desi
 gn and discovery, earth science, and computational life sciences. Each ses
 sion will showcase domain-specific challenges in workflow definition, exec
 ution, and optimization across distributed resources, illustrating how wor
 kflow tools and HPC/cloud integration can accelerate scientific innovation
 . A concluding panel discussion will gather experts in HPC architecture, w
 orkflow runtime systems, and scientific software engineering to reflect on
  cross-domain lessons, best practices, and the future of workflow co-desig
 n at exascale. The workshop will foster interdisciplinary exchange between
  domain scientists and technology developers, promoting collaboration towa
 rd the next generation of interoperable, efficient, and sustainable workfl
 ow solutions for scientific discovery.\n\nHPC Challenges and Prospects in 
 Multi-Scale Geoscience Modeling and Forecasting\n\nEarth dynamics are gove
 rned by highly complex, multi-scale and often non-linear processes. Despit
 e this complexity, geosciences have achieved breakthroughs in measuring an
 d modeling the earth. Technological advances have boosted data acquisition
  through high-precision instrumental networks and sophi...\n\n\nLouise Cor
 drie (CINECA)\n---------------------\nIMPECCABLE: An Integrated Drug Disco
 very Workflow Comprising AI, Physics and Experiment\n\nI describe the IMPE
 CCABLE workflow which runs on Frontier, the world’s first exascale compute
 r. It implements and couples AI and physics-based (PB) methods to perform 
 and accelerate a powerful and reliable drug discovery process. It involves
  screening, generating and evaluating candidate molec...\n\n\nPeter Covene
 y (University College London)\n---------------------\nComplex Workflows in
  Materials Science: Challenges for HPC and FAIR Data Capture\n\nMaterials 
 science comprises a multitude of different techniques, be it experimental 
 sample synthesis, preparation, and characterization or theoretical and com
 putational approaches to model these experimental observations, providing 
 predictions of new materials and their properties. Workflows for sam...\n\
 n\nClaudia Draxl (Humboldt-Universität zu Berlin)\n---------------------\n
 Panel on the Evolution of Workflow Management Software in Service of Scien
 tific Discovery\n\nThis concluding panel discussion gather experts in HPC 
 architecture, workflow runtime systems, and scientific software engineerin
 g to reflect on cross-domain lessons, best practices, and the future of wo
 rkflow co-design at exascale. The panelists are representative of differen
 t solutions for workflo...\n\n\nFabio Affinito (CINECA), Iacopo Colonnelli
  (University of Turin), Juan Pablo Dorsch (ETH Zurich / CSCS), Francesc Lo
 rdan (Barcelona Supercomputing Center), and Julian Geiger (Paul Scherrer I
 nstitute)\n\nDomain: Chemistry and Materials, Climate, Weather, and Earth 
 Sciences, Life Sciences, Computational Methods and Applied Mathematics\n\n
 Session Chairs: Fabio Affinito (CINECA), Nur Aiman Fadel (ETH Zurich / CSC
 S), and Filippo Spiga (NVIDIA Inc.)
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