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Paper Abstract and Keywords
Presentation 2015-11-26 15:00
[Poster Presentation] Selective sampling by using Gaussian Process and its application to material science
Daisuke Hirano (NIT), Kazuaki Toyoura (Nagoya Univ.), Atsuto Seko (Kyoto Univ.), Motoki Shiga (Gifu Univ.), Akihide Kuwabara (JFCC), Masayuki Karasuyama (NIT), Kazuki Shitara (Kyoto Univ.), Ichiro Takeuchi (NIT) IBISML2015-66
Abstract (in Japanese) (See Japanese page) 
(in English) Various physical phenomena and properties of an unknown material are often revealed by exhaustively evaluating the entire potential energy surface (PES) in th configuration space. However, especially when an accurate non-empirical PES evaluation is required, the computational cost of such an exhaustive evaluation is prohibitively large. In this paper, we introduce machine learning-based sampling spproach for reducing the large computational cost which can be used for investigating some specific physical properties. Our key idea is to develop a statistical model of the PES by using emph{Gaussian process (GP)} and use the GP model for selectively evaluating the region of interest that characterizes our target physical properties. We demonstrate the efficacy of the proposed approach by applying it to one of the well-studied proton conduction oxides, ${rm BaZrO_3}$.
Keyword (in Japanese) (See Japanese page) 
(in English) Gaussian Process / material informatics / / / / / /  
Reference Info. IEICE Tech. Rep., vol. 115, no. 323, IBISML2015-66, pp. 99-106, Nov. 2015.
Paper # IBISML2015-66 
Date of Issue 2015-11-19 (IBISML) 
ISSN Print edition: ISSN 0913-5685    Online edition: ISSN 2432-6380
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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)
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Conference Information
Committee IBISML  
Conference Date 2015-11-25 - 2015-11-27 
Place (in Japanese) (See Japanese page) 
Place (in English) Epochal Tsukuba 
Topics (in Japanese) (See Japanese page) 
Topics (in English) Information-Based Induction Science Workshop (IBIS2015) 
Paper Information
Registration To IBISML 
Conference Code 2015-11-IBISML 
Language Japanese 
Title (in Japanese) (See Japanese page) 
Sub Title (in Japanese) (See Japanese page) 
Title (in English) Selective sampling by using Gaussian Process and its application to material science 
Sub Title (in English)  
Keyword(1) Gaussian Process  
Keyword(2) material informatics  
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1st Author's Name Daisuke Hirano  
1st Author's Affiliation Nagoya Institute of Technology (NIT)
2nd Author's Name Kazuaki Toyoura  
2nd Author's Affiliation Nagoya University (Nagoya Univ.)
3rd Author's Name Atsuto Seko  
3rd Author's Affiliation Kyoto Univesity (Kyoto Univ.)
4th Author's Name Motoki Shiga  
4th Author's Affiliation Gifu University (Gifu Univ.)
5th Author's Name Akihide Kuwabara  
5th Author's Affiliation Japan Fine Ceramics Center (JFCC)
6th Author's Name Masayuki Karasuyama  
6th Author's Affiliation Nagoya Institute of Technology (NIT)
7th Author's Name Kazuki Shitara  
7th Author's Affiliation Kyoto Univesity (Kyoto Univ.)
8th Author's Name Ichiro Takeuchi  
8th Author's Affiliation Nagoya Institute of Technology (NIT)
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Date Time 2015-11-26 15:00:00 
Presentation Time 180 minutes 
Registration for IBISML 
Paper # IBISML2015-66 
Volume (vol) vol.115 
Number (no) no.323 
Page pp.99-106 
#Pages
Date of Issue 2015-11-19 (IBISML) 


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