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DTSTART:19700308T020000
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DTSTAMP:20260202T201258Z
LOCATION:Second Floor Atrium
DTSTART;TZID=America/Chicago:20251121T080000
DTEND;TZID=America/Chicago:20251121T120000
UID:submissions.supercomputing.org_SC25_sess620_post284@linklings.com
SUMMARY:Accelerating AI Co-Scientists with HPC Infrastructure
DESCRIPTION:Suryatejas Appana (University of California, Berkeley)\n\nWe p
 resent MOFAI, an agentic AI scientist coupled with high performance comput
 ing (HPC) resources for the generation and property prediction of metal-or
 ganic frameworks (MOFs). MOFAI exhibits autonomous agents to enable tool-c
 alling of linker generation, MOF assembly, molecular dynamics simulation, 
 and deep learning-based property prediction in asynchronous and distribute
 d fashion. MOFAI demonstrates success in leveraging multi-node computation
  to progressively discover stable MOFs with high $CO_2$ adsorption by lear
 ning from past successful MOFs. This seamless fusion of agentic reasoning 
 with HPC demonstrates a new paradigm for automated scientific discovery, w
 here AI scientists dynamically coordinate computationally intensive, domai
 n-specific tools.\n\nTag: Research & ACM SRC Posters\n\nRegistration Categ
 ory: Technical Program Reg Pass\n\nSession Chairs: Kento Sato (RIKEN Cente
 r for Computational Science (R-CCS)); Anja Gerbes (Georg-August-Universitä
 t Göttingen); and Chris Schlipalius (Pawsey Supercomputing Research Centre
 ; Commonwealth Scientific and Industrial Research Organisation (CSIRO), Au
 stralia)\n\n
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