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Title: Novel Methods for Chemical Compound Inference Based on Machine Learning and Mixed Integer Linear Programming
Other Titles: 機械学習と混合整数線形計画法に基づく新しい化合物推定手法
Authors: Zhu, Jianshen
Author's alias: 朱, 見深
Keywords: Inverse QSAR
Machine Learning
Mixed Integer Linear Programming
Chemical Graphs
Issue Date: 25-Sep-2023
Publisher: Kyoto University
Conferring University: 京都大学
Degree Level: 新制・課程博士
Degree Discipline: 博士(情報学)
Degree Report no.: 甲第24938号
Degree no.: 情博第849号
Conferral date: 2023-09-25
Degree Call no.: 新制||情||142(附属図書館)
Degree Affiliation: 京都大学大学院情報学研究科数理工学専攻
Examination Committee members: (主査)准教授 原口 和也, 教授 山下 信雄, 教授 阿久津 達也
Provisions of the Ruling of Degree: 学位規則第4条第1項該当
Rights: Chapter 5 is adapted from [Zhu et al., A novel method for inferring chemical compounds with prescribed topological substructures based on integer programming. IEEE/ACM Transactions on Computational Biology and Bioinformatics, 19(6):3233–3245, 2021],, Copyright ©︎IEEE 2021. In reference to IEEE copyrighted material which is used with permission in this thesis, the IEEE does not endorse any of Kyoto University's products or services. Internal or personal use of this material is permitted. If interested in reprinting/republishing IEEE copyrighted material for advertising or promotional purposes or for creating new collective works for resale or redistribution, please go to to learn how to obtain a License from RightsLink. If applicable, University Microfilms and/or ProQuest Library, or the Archives of Canada may supply single copies of the dissertation. Chapter 7 is adapted from [Zhu et al., Adjustive linear regression and its application to the inverse QSAR. In Proceedings of the 15th International Joint Conference on Biomedical Engineering Systems and Technologies - BIOINFORMATICS, pages 144–151. INSTICC, SciTePress, 2022],, with permission from the publisher. Copyright ©︎SCITEPRESS 2022. Chapters 4, 6, and 8 are adapted from,, and, respectively, and have been reproduced with the permission of the publisher under CC-BY license.
DOI: 10.14989/doctor.k24938
Appears in Collections:140 Doctoral Dissertation (Informatics)

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