Academic Program [Oral A]

02. Theoretical Chemistry, Chemoinformatics, and Computational Chemistry » Oral A

[A204-4am] 02. Theoretical Chemistry, Chemoinformatics, and Computational Chemistry

Sat. Mar 26, 2022 9:00 AM - 11:30 AM A204 (Online Meeting)

Chair: Hirotoshi Mori, Takuya Taniguchi

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9:00 AM - 9:10 AM

[A204-4am-01] Development of an in silico Liquid Crystal Data Library for Predicting and Controlling Phase Transition Behaviors

^○Kensuke Suga¹, Yoshiaki Uchida², Shizuo Kaji³, Shohei Saito¹ (1. Grad. Sch. of Sci., Kyoto Univ., 2. Grad. Sch. of Eng. Sci., Osaka Univ., 3. Inst. of Math. for Ind., Kyushu Univ.)

[Lang.] Japanese

9:10 AM - 9:20 AM

[A204-4am-02] Creating New Descriptors for Potential Energy Landscape by Integrating Reaction Route Map and Persistent Homology

^○Burai Murayama¹, Masato Kobayashi^2,5,6, Masamitsu Aoki², Suguru Ishibashi², Takuya Saito², Takenobu Nakamura³, Hiroshi Teramoto⁴, Tetsuya Taketsugu^2,5,6 (1. Graduate School of Chemical Sciences and Engineering, Hokkaido University, 2. Faculty of Science, Hokkaido University, 3. National Institute of Advanced Industrial Science and Technology, 4. Faculty of Engineering Science, Kansai University, 5. WPI-ICReDD, Hokkaido University, 6. ESICB, Kyoto University)

[Lang.] Japanese

9:20 AM - 9:30 AM

[A204-4am-03] Data-driven crystal structure prediction using structure similarity

^○Minoru Kusaba¹, Chang Liu², Ryo Yoshida² (1. SOKENDAI, 2. The Institute of Statistical Mathematics)

[Lang.] Japanese

9:30 AM - 9:40 AM

[A204-4am-04] Automatic Construction of Mathematical Models in Chemistry Using Symbolic Regression

^○Takuya Isoda¹, Masahiko Nakano^2,3, Junji Seino¹ (1. School of Advanced Science and Engineering, Waseda Univ., 2. WISE, Waseda University, 3. Mitsubishi Chemical Holdings Corp.)

[Lang.] Japanese

9:40 AM - 9:50 AM

[A204-4am-05] Exploration of hidden trend of structural phase transitions in molecular crystals using machine learning

^○Daisuke Takagi¹, Toru Asahi¹, Takuya Taniguchi¹ (1. Waseda University)

[Lang.] Japanese

9:50 AM - 10:00 AM

[A204-4am-06] Analysis of Reaction Pathways using Chemical Reaction Networks and Machine Learning

^○Honoka Kojima¹, Tomonori Ida¹, Motohiro Mizuno¹ (1. Kanazawa University Graduate School of Natural Science and Technology)

[Lang.] Japanese

10:00 AM - 10:10 AM

[A204-4am-07] Simulation Machine-Learning Technique Applied for Water Dynamics

^○Taku Mizukami¹, Nguyen Viet Cuong³, Dam Hieu Chi² (1. JAIST, School of Materials Science, 2. JAIST, School of Knowledge Science, 3. HPC Systems)

[Lang.] Japanese

10:10 AM - 10:20 AM

[A204-4am-08] Development of reduced-scaling multi-reference perturbation theory using localized virtual molecular orbitals: LVMO-PNO-CASPT2 Theory

^○Kazuma Uemura¹, Takeshi Yanai¹, Masaaki Saitow¹ (1. Nagoya University)

[Lang.] Japanese

10:20 AM - 10:30 AM

[A204-4am-09] Development of retrosynthesis prediction model for polymerization reactions

^○Hiroaki Taniwaki¹, Hiromasa Kaneko¹ (1. Meiji University)

[Lang.] Japanese

10:30 AM - 10:40 AM

[A204-4am-10] Examination of discription methods of organic crystals in materials informatics

^○Takuya Taniguchi¹, Mayuko Hosokawa¹, Toru Asahi¹ (1. Waseda University)

[Lang.] Japanese

10:40 AM - 10:50 AM

[A204-4am-11] Machine-learning-predicted control landscape maps of laser-induced molecular alignment

^○Tomotaro Namba¹, Yukiyoshi Ohtsuki¹ (1. Tohoku Univ.)

[Lang.] Japanese

10:50 AM - 11:00 AM

[A204-4am-12] Prediction and Analysis of NMR Nuclear Magnetic Shielding Constants by Machine Learning with Structural and Electronic Descriptors

^○Yohtaro Ogawa¹, Masao Hayami², Masahiko Nakano^2,3, Junji Seino¹ (1. School of Advanced Science and Engineering, Waseda Univ., 2. WISE, Waseda Univ., 3. Mitsubishi Chemical Holdings Corp.)

[Lang.] Japanese

11:00 AM - 11:10 AM

[A204-4am-13] Accurate acidity prediction in solvent environments by electronic structure informatics

^○Rima Suzuki¹, Nahoko Kuroki^1,2, Hirotoshi Mori^1,3 (1. Department of Applied Chemistry, Faculty of Science and Engineering, Chuo University, 2. JST ACT-X, 3. Department of Theoretical and Computational Molecular Science, Institute for Molecular Science)

[Lang.] Japanese

11:10 AM - 11:20 AM

[A204-4am-14] Design of low reorientation energy molecules using DFT calculations and machine learning

^○Norihisa Yamamoto¹, Tatuhito Ando², Naoto Shimizu¹, Nobuyuki Matsuzawa², Hiroyuki Maeshima², Hiromasa Kaneko¹ (1. Meiji University, 2. Panasonic Corporation)

[Lang.] Japanese

11:20 AM - 11:30 AM

[A204-4am-15] Mechanisms of CO₂ reduction followed by reaction with methanethiol on partially electroreduced nickel sulfide

^○Satoshi Okada¹, Wataru Takahagi^1,2, Shigeaki Ono¹, Norio Kitadai¹ (1. Japan Agency for Marine-Earth Science and Technology, 2. The Univ. of Tokyo)

[Lang.] English

Session information

[A204-4am] 02. Theoretical Chemistry, Chemoinformatics, and Computational Chemistry

[A204-4am-01] Development of an in silico Liquid Crystal Data Library for Predicting and Controlling Phase Transition Behaviors

[A204-4am-02] Creating New Descriptors for Potential Energy Landscape by Integrating Reaction Route Map and Persistent Homology

[A204-4am-03] Data-driven crystal structure prediction using structure similarity

[A204-4am-04] Automatic Construction of Mathematical Models in Chemistry Using Symbolic Regression

[A204-4am-05] Exploration of hidden trend of structural phase transitions in molecular crystals using machine learning

[A204-4am-06] Analysis of Reaction Pathways using Chemical Reaction Networks and Machine Learning

[A204-4am-07] Simulation Machine-Learning Technique Applied for Water Dynamics

[A204-4am-08] Development of reduced-scaling multi-reference perturbation theory using localized virtual molecular orbitals: LVMO-PNO-CASPT2 Theory

[A204-4am-09] Development of retrosynthesis prediction model for polymerization reactions

[A204-4am-10] Examination of discription methods of organic crystals in materials informatics

[A204-4am-11] Machine-learning-predicted control landscape maps of laser-induced molecular alignment

[A204-4am-12] Prediction and Analysis of NMR Nuclear Magnetic Shielding Constants by Machine Learning with Structural and Electronic Descriptors

[A204-4am-13] Accurate acidity prediction in solvent environments by electronic structure informatics

[A204-4am-14] Design of low reorientation energy molecules using DFT calculations and machine learning

[A204-4am-15] Mechanisms of CO₂ reduction followed by reaction with methanethiol on partially electroreduced nickel sulfide

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