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Paper Abstract and Keywords
Presentation 2023-06-30 13:55
Exploring Regioselective Catalysts with Hierarchical Bandits
Hongyuan Guo, Koji Tabata, Yoshihiro Matsumura, Tamiki Komatsuzaki (Hokkaido Univ.) NC2023-17 IBISML2023-17
Abstract (in Japanese) (See Japanese page) 
(in English) In selective chemical reactions, controlling the reaction site is crucial in synthetic organic chemistry. This study focuses on finding catalysts with higher selectivity, using a method that combines multi-armed bandits and structure exploration. While statistical sampling based on computational chemistry can estimate reaction selectivity, evaluating the underlying free energy (meta-stable states, transition states) requires numerous simulations, resulting in high computational costs.

To reduce costs and find optimal candidates, we formalized the problem using a hierarchical multi-armed bandit framework and proposed a Bayesian method. Simulation experiments with artificial data demonstrated the potential of the proposed approach to accelerate the discovery of highly selective catalysts.
Keyword (in Japanese) (See Japanese page) 
(in English) multi-armed bandit / Thompson sampling / Bayesian inference / catalyst exploration / / / /  
Reference Info. IEICE Tech. Rep., vol. 123, no. 91, IBISML2023-17, pp. 106-112, June 2023.
Paper # IBISML2023-17 
Date of Issue 2023-06-22 (NC, IBISML) 
ISSN Online edition: ISSN 2432-6380
Copyright
and
reproduction
All rights are reserved and no part of this publication may be reproduced or transmitted in any form or by any means, electronic or mechanical, including photocopy, recording, or any information storage and retrieval system, without permission in writing from the publisher. Notwithstanding, instructors are permitted to photocopy isolated articles for noncommercial classroom use without fee. (License No.: 10GA0019/12GB0052/13GB0056/17GB0034/18GB0034)
Download PDF NC2023-17 IBISML2023-17

Conference Information
Committee NC IBISML IPSJ-BIO IPSJ-MPS  
Conference Date 2023-06-29 - 2023-07-01 
Place (in Japanese) (See Japanese page) 
Place (in English) OIST Conference Center 
Topics (in Japanese) (See Japanese page) 
Topics (in English)  
Paper Information
Registration To IBISML 
Conference Code 2023-06-NC-IBISML-BIO-MPS 
Language Japanese 
Title (in Japanese) (See Japanese page) 
Sub Title (in Japanese) (See Japanese page) 
Title (in English) Exploring Regioselective Catalysts with Hierarchical Bandits 
Sub Title (in English)  
Keyword(1) multi-armed bandit  
Keyword(2) Thompson sampling  
Keyword(3) Bayesian inference  
Keyword(4) catalyst exploration  
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1st Author's Name Hongyuan Guo  
1st Author's Affiliation * (*)
2nd Author's Name Koji Tabata  
2nd Author's Affiliation Hokkaido University (Hokkaido Univ.)
3rd Author's Name Yoshihiro Matsumura  
3rd Author's Affiliation Hokkaido University (Hokkaido Univ.)
4th Author's Name Tamiki Komatsuzaki  
4th Author's Affiliation okkaido University (Hokkaido Univ.)
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Speaker Author-2 
Date Time 2023-06-30 13:55:00 
Presentation Time 25 minutes 
Registration for IBISML 
Paper # NC2023-17, IBISML2023-17 
Volume (vol) vol.123 
Number (no) no.90(NC), no.91(IBISML) 
Page pp.106-112 
#Pages
Date of Issue 2023-06-22 (NC, IBISML) 


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