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DTSTART;TZID=Europe/Stockholm:20230626T150000
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UID:submissions.pasc-conference.org_PASC23_sess167_msa111@linklings.com
SUMMARY:Towards Fully Quantum (Bio)Molecular Modelling Enabled by HPC and 
 ML: Dream or Reality?
DESCRIPTION:Minisymposium\n\nAlexandre Tkatchenko (University of Luxembour
 g)\n\nThe convergence between accurate quantum-mechanical (QM) models (alo
 ng with powerful software and hardware) with efficient machine learning (M
 L) methods seem to promise a paradigm shift in molecular simulations. Many
  challenging applications are now being tackled by increasingly powerful Q
 M/ML methodologies. These include modeling covalent materials, molecules, 
 molecular crystals, surfaces, and even whole proteins in explicit water (h
 ttps://arxiv.org/abs/2205.08306). In this talk, I attempt to provide a rea
 lity check on these recent advances and on the developments required to en
 able fully quantum dynamics of  complex functional (bio)molecular systems.
  Multiple challenges are highlighted that should keep theorists and softwa
 re engineers in business for the  foreseeable future.\n\nDomain: Chemistry
  and Materials\n\nSession Chair: Julija Zavadlav (Technical University of 
 Munich)
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