Session Details
[H937-4am]02. Theoretical Chemistry, Chemoinformatics, and Computational Chemistry
Thu. Mar 21, 2024 9:30 AM - 11:20 AM JST
Thu. Mar 21, 2024 12:30 AM - 2:20 AM UTC
Thu. Mar 21, 2024 12:30 AM - 2:20 AM UTC
H937(937, Bldg. 9 [3F])
Chair: Hiromasa Kaneko, Junji Seino
[H937-4am-01]Design of ethylbenzene production process using machine learning and Bayesian optimization
○Eri Ishikawa1, Hiromasa Kaneko1 (1. Meiji University)
[H937-4am-02]Model construction and improvement of the model for blood glucose monitoring using mid-infrared rays
○Yuta Takami1, Keita Miyagawa2, Yuki Tsuda2, Koichi Akiyama2, Ruka Ando1, Hiromasa Kaneko1 (1. Meiji University, 2. Mitsubishi Electric)
[H937-4am-03]Improving molecular design with direct inverse analysis of QSAR/QSPR model
○Yuto Shino1, Hiromasa Kaneko1 (1. Meiji University)
[H937-4am-04]Development of applicability domain considering stability of molecular structures
○Soma Kosakai1, Hiromasa Kaneko1 (1. The Univ. of Meiji)
[H937-4am-05]Development of a Cloud Point Prediction Model for a Polyvinyl Alcohol Production Plant
○Ayami Ohkuma1, Yoshihito Yamauchi2, Nobuhito Yamada2, Satoshi Ooyama2, Hiromasa Kaneko1 (1. Meiji University, 2. Mitsubishi Chemical Corporation)
Break
[H937-4am-06]Ligands' Electronic structure informatics for separative extraction of minor actinides
○Tsuyoshi Sumiyoshi1, Nahoko Kuroki1,2, Hirotoshi Mori1 (1. The Univ. of Chuo , 2. JST ACT-X)
[H937-4am-07]Complete enumeration and classification of polymer structural isomers with C6H11NO and one amide group
○Gikyo Usuki1, Tsutsumi Takuro1,3, Hasebe Kohei1, Kobayashi Masato1,3,4, Shitamiti Mio2, Matsuoka Keitaro1,3, Taketsugu Tetsuya1,3,4, Sada Kazuki1,3 (1. Grad. Sch. of Chem. Sci. and Eng., Hokkaido Univ., 2. Sch. of Sci., Hokkaido Univ., 3. Fac. of Sci., Hokkaido Univ., 4. WPI-ICReDD, Hokkaido Univ.)
[H937-4am-08]Decomposition of spectrum in mixed compounds using machine learning and multivariate curve resolution
○Keitatsu Sekiya1, Takumi Kumagai1, Junji Seino1,2 (1. School of Advanced Science and Engineering, Waseda University, 2. Waseda Research Institute for Science and Engineering)
[H937-4am-09]Development of a Dialogic Information Retrieval System Utilizing Large Language Models for Electronic Lab Notebooks
○Nanako Unagami1, Masahiko Nakano2,3, Junji Seino1,2 (1. School of Advanced Science and Engineering, Waseda University, 2. Waseda Research Institute for Science and Engineering, 3. Mitsubishi Chemical Group)
[H937-4am-10]Mechanistic analysis of oxygen evolution reaction electrodes by machine-learning analysis
○Shinji Yoneyama1, Motoki Fukasawa2, Tomohiro Fukushima3, Kei Murakoshi3 (1. Graduate School of Chemical Sciences and Engineering, Hokkaido University, 2. School of Science, Hokkaido University, 3. Faculty of Science, Hokkaido University)