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BEGIN:VEVENT
DTSTAMP:20260605T154542Z
LOCATION:Bldg. 6 - Room 002
DTSTART;TZID=Europe/Stockholm:20260630T151500
DTEND;TZID=Europe/Stockholm:20260630T154500
UID:submissions.pasc-conference.org_PASC26_sess141_msa251@linklings.com
SUMMARY:Open Discussion: Integrating Multiscale Modeling and Artificial In
 telligence for Sustainable Materials Discovery
DESCRIPTION:Ivan Lunati and Mattia Turchi (Empa)\n\nThe rapid convergence 
 of physics-based simulations, machine learning, and data-driven methodolog
 ies is reshaping the way catalytic and functional materials are discovered
  and optimized. This open discussion will explore how multiscale modeling 
 and artificial intelligence can jointly accelerate the development of sust
 ainable materials, bridging the gap between atomistic understanding and ma
 croscopic performance. Particular attention will be devoted to the integra
 tion of quantum chemistry, molecular dynamics, machine-learning interatomi
 c potentials, reaction-network generation, and microkinetic modeling with 
 emerging data-centric approaches based on large language models, surrogate
  models, and active learning strategies. The discussion will address key c
 hallenges associated with heterogeneous and disordered materials, uncertai
 nty quantification, automated exploration of chemical space, and the effic
 ient coupling of simulation data with experimental synthesis and character
 ization workflows. Participants will also examine how AI-driven retrosynth
 esis and generative models can support the rational design of catalysts an
 d materials with targeted properties while reducing computational and expe
 rimental costs. By bringing together perspectives from computational chemi
 stry, materials science, catalysis, and artificial intelligence, the sessi
 on aims to identify future directions, methodological bottlenecks, and opp
 ortunities for building integrated computational frameworks capable of ena
 bling next-generation sustainable materials discovery.\n\nDomain: Chemistr
 y and Materials, Computational Methods and Applied Mathematics\n\nSession 
 Chairs: Mattia Turchi (Empa) and Ivan Lunati (Empa)\n\n
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