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X-WR-CALNAME:Biomedical Mathematics Group
X-ORIGINAL-URL:https://www.ibs.re.kr/bimag
X-WR-CALDESC:Events for Biomedical Mathematics Group
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TZID:Asia/Seoul
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TZOFFSETFROM:+0900
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TZNAME:KST
DTSTART:20220101T000000
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BEGIN:VEVENT
DTSTART;TZID=Asia/Seoul:20231110T140000
DTEND;TZID=Asia/Seoul:20231110T160000
DTSTAMP:20260425T090352
CREATED:20231030T040327Z
LAST-MODIFIED:20231109T000051Z
UID:8661-1699624800-1699632000@www.ibs.re.kr
SUMMARY:Seokjoo Chae\, Uncertainty quantified discovery of chemical reaction systems via Bayesian scientific machine learning
DESCRIPTION:We will discuss about “Uncertainty quantified discovery of chemical reaction systems via Bayesian scientific machine learning.” bioRxiv (2023): 2023-09. \n  \nAbstract \nThe recently proposed Chemical Reaction Neural Network (CRNN) discovers chemical reaction pathways from time resolved species concentration data in a deterministic manner. Since the weights and biases of a CRNN are physically interpretable\, the CRNN acts as a digital twin of a classical chemical reaction network. In this study\, we employ a Bayesian inference analysis coupled with neural ordinary differential equations (ODEs) on this digital twin to discover chemical reaction pathways in a probabilistic manner. This allows for estimation of the uncertainty surrounding the learned reaction network. To achieve this\, we propose an algorithm which combines neural ODEs with a preconditioned stochastic gradient langevin descent (pSGLD) Bayesian framework\, and ultimately performs posterior sampling on the neural network weights. We demonstrate the successful implementation of this algorithm on several reaction systems by not only recovering the chemical reaction pathways but also estimating the uncertainty in our predictions. We compare the results of the pSGLD with that of the standard SGLD and show that this optimizer more efficiently and accurately estimates the posterior of the reaction network parameters. Additionally\, we demonstrate how the embedding of scientific knowledge improves extrapolation accuracy by comparing results to purely data-driven machine learning methods. Together\, this provides a new framework for robust\, autonomous Bayesian inference on unknown or complex chemical and biological reaction systems. \n  \n 
URL:https://www.ibs.re.kr/bimag/event/2023-11-10-jc/
LOCATION:B378 Seminar room\, IBS\, 55 Expo-ro Yuseong-gu\, Daejeon\, 34126\, Korea\, Republic of
CATEGORIES:Journal Club
ORGANIZER;CN="Jae Kyoung Kim":MAILTO:jaekkim@kaist.ac.kr
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