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UID:5c92222d-17f0-4300-a5de-5eaec5172075@support.access-ci.org
DTSTAMP:20240829T113342Z
DTSTART:20240913T170000Z
DTEND:20240913T180000Z
SUMMARY:AIMNet2: Foundation neural network potential for molecules and reac
 tions
DESCRIPTION:Join us on September 13th at 1:00 pm Eastern, for the next inst
 allment in the Bridges-2 Webinar series, featuring the latest advancements
  in machine learning and AI for drug discovery and molecular design, as de
 veloped by Isayev's Lab at CMU.Speaker: Olexandr Isayev, Carnegie Mellon U
 niversityAbstract: In this talk, we will provide an overview into the late
 st developments of machine learning and AI methods and application to the 
 problem of drug discovery and molecular design at Isayev’s Lab at CMU. W
 e identify several areas where existing methods have the potential to acce
 lerate computational chemistry research and disrupt more traditional appro
 aches. In this work, we present the 2nd generation of our atoms-in-molecul
 es neural network potential (AIMNet2), which is applicable to species comp
 osed of up to 14 chemical elements in both neutral and charged states, mak
 ing it a valuable model for modeling the majority of non-metallic compound
 s. Using an exhaustive dataset of 20 million hybrid quantum chemical calcu
 lations, AIMNet2 combines ML-parameterized short-range and physics-based l
 ong-range terms to attain generalizability that reaches from simple organi
 cs to divers! e molecules with “exotic” element-organic bonding. We sh
 ow that AIMNet2 outperforms semi-empirical GFN-xTB and is on par with refe
 rence density functional theory for interaction energy contributions, conf
 ormer search tasks, torsion rotation profiles, and molecular-to-macromolec
 ular geometry optimization.About the speaker: Olexandr is a full-time prof
 essor in the Department of Chemistry at Carnegie Mellon University. In 200
 8, Olexandr received his Ph.D. in computational chemistry. He was a Postdo
 ctoral Research Fellow at Case Western Reserve University and a scientist 
 at the government research lab. Before CMU, he was a faculty at UNC Eshelm
 an School of Pharmacy, the University of North Carolina at Chapel Hill. Ol
 exandr is a 2023 Scialog Fellow and Associate Editor for the ACS Journal o
 f Chemical Information and Modeling. The research in his lab focuses on co
 nnecting artificial intelligence (AI) with chemical sciences.Register for 
 this event on our website.
URL:https://support.access-ci.org/events/7564
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