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X-WR-CALDESC:Events for Biomedical Mathematics Group
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DTSTART:20240101T000000
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DTSTART;TZID=Asia/Seoul:20250711T140000
DTEND;TZID=Asia/Seoul:20250711T160000
DTSTAMP:20260423T031819
CREATED:20250628T122808Z
LAST-MODIFIED:20250628T122808Z
UID:11216-1752242400-1752249600@www.ibs.re.kr
SUMMARY:Optimal transport for generating transition states in chemical reactions - Gyuyoung Hwang
DESCRIPTION:In this talk\, we discuss the paper “Optimal transport for generating transition states in chemical reactions” by C. Duan et.al.\, Nat. Machine. Intelligence\, 2025. \nAbstract \nTransition states (TSs) are transient structures that are key to understanding reaction mechanisms and designing catalysts but challenging to capture in experiments. Many optimization algorithms have been developed to search for TSs computationally. Yet\, the cost of these algorithms driven by quantum chemistry methods (usually density functional theory) is still high\, posing challenges for their applications in building large reaction networks for reaction exploration. Here we developed React-OT\, an optimal transport approach for generating unique TS structures from reactants and products. React-OT generates highly accurate TS structures with a median structural root mean square deviation of 0.053 Å and median barrier height error of 1.06 kcal mol−1 requiring only 0.4 s per reaction. The root mean square deviation and barrier height error are further improved by roughly 25% through pretraining React-OT on a large reaction dataset obtained with a lower level of theory\, GFN2-xTB. We envision that the remarkable accuracy and rapid inference of React-OT will be highly useful when integrated with the current high-throughput TS search workflow. This integration will facilitate the exploration of chemical reactions with unknown mechanisms.
URL:https://www.ibs.re.kr/bimag/event/optimal-transport-for-generating-transition-states-in-chemical-reactions-gyuyoung-hwang/
LOCATION:B232 Seminar Room\, IBS\, 55 Expo-ro Yuseong-gu\, Daejeon\, Daejeon\, 34126\, Korea\, Republic of
CATEGORIES:Journal Club
ORGANIZER;CN="Jae Kyoung Kim":MAILTO:jaekkim@kaist.ac.kr
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