BEGIN:VCALENDAR
VERSION:2.0
PRODID:Linklings LLC
BEGIN:VTIMEZONE
TZID:Europe/Stockholm
X-LIC-LOCATION:Europe/Stockholm
BEGIN:DAYLIGHT
TZOFFSETFROM:+0100
TZOFFSETTO:+0200
TZNAME:CEST
DTSTART:19700308T020000
RRULE:FREQ=YEARLY;BYMONTH=3;BYDAY=-1SU
END:DAYLIGHT
BEGIN:STANDARD
TZOFFSETFROM:+0200
TZOFFSETTO:+0100
TZNAME:CET
DTSTART:19701101T020000
RRULE:FREQ=YEARLY;BYMONTH=10;BYDAY=-1SU
END:STANDARD
END:VTIMEZONE
BEGIN:VEVENT
DTSTAMP:20260421T090514Z
LOCATION:Bldg. 8 - Room B 102
DTSTART;TZID=Europe/Stockholm:20260701T090000
DTEND;TZID=Europe/Stockholm:20260701T093000
UID:submissions.pasc-conference.org_PASC26_sess157_msa137@linklings.com
SUMMARY:Accelerating Molecular Discovery with AI Agents
DESCRIPTION:Danny Perez (Los Alamos National Laboratory)\n\nChemistry unde
 rpins many fields critical to modern society, yet the rational design of c
 hemical systems with targeted properties remains a formidable challenge du
 e to the immense size of chemical space.  Typical examples include the dev
 elopment of selective reagents for metal separations and robust chelators 
 for Targeted Alpha Therapy (TAT)—a promising cancer treatment in which rad
 ioactive atoms destroy cancer cells upon contact. The clinical effectivene
 ss of TAT relies on chelator molecules that can securely bind and transpor
 t these isotopes in vivo, as imprecise delivery can lead to damage to heal
 thy tissue. In this talk, we present an agentic AI–driven discovery loop t
 hat tightly integrates large language model (LLM)–guided hypothesis genera
 tion, generative molecular design, and first-principles quantum simulation
 s to accelerate molecular discovery. We demonstrate how runtime integratio
 n enabled by automated workflow orchestration can harness large-scale, hig
 h-throughput physics-based simulations on leadership-class supercomputers 
 to provide adaptive feedback to AI-guided exploration of chemical space. T
 his approach offers an efficient, general, and scalable framework for tran
 sforming chemical discovery across high-impact applications.\n\nDomain: Ch
 emistry and Materials, Climate, Weather, and Earth Sciences, Engineering, 
 Physics\n\nSession Chair: Jan Janssen (Max Planck Institute for Sustainabl
 e Materials)\n\n
END:VEVENT
END:VCALENDAR