Affiliation
Assistant Professor,
Division of Quantum Condensed Matter Physics,
Center for Computational Sciences, University of Tsukuba
1-1-1,Tennodai Tsukuba, Ibaraki 305-8577, Japan
Contact
E-mail: koizumi.ai@ccs.tsukuba.ac.jp
Biography
April 2026–Present Assistant Professor, Division of Quantum Condensed Matter Physics, Center for Computational Sciences, University of Tsukuba
January 2026–March 2026 NIMS Postdoctoral Researcher, Materials Data Algorithms Group, Center for Basic Research on Materials, National Institute for Materials Science (NIMS)
May 2023–December 2025 NIMS Postdoctoral Researcher, Data-Driven Algorithm Team, Center for Basic Research on Materials, National Institute for Materials Science (NIMS)
April 2022–March 2023 Postdoctoral Researcher, Institute for Molecular Science
April 2019–March 2022 Doctoral Program, Department of Chemistry, Graduate School of Science, Tohoku University
April 2017–March 2019 Master’s Program, Department of Chemistry, Graduate School of Science, Tohoku University
April 2014–March 2017 Department of Chemistry, Faculty of Science, Shizuoka University
April 2013–March 2014 Department of Earth Science, Faculty of Science, Shizuoka University
April 2009–March 2012 Shizuoka Minami High School
Publications
8. Ai Koizumi, Ryo Tamura, and Wen-Tong Geng*,
"Grain-Boundary-Induced Fe2CrNi-like Ordering in Austenitic Stainless Steels Revealed by DFT-Based Ising Optimization",
J. Appl. Phys. (2026) (in press).
7. Ai Koizumi*, Tomofumi Tada*, and Ryo Tamura*,
"Kinetic Monte Carlo–Ising Machine Optimization for Atomistic Inverse Design of Solid Electrolytes",
J. Phys. Chem. Lett. (2026) (in press).
*This research was selected for the Supplementary Cover of The Journal of Physical Chemistry Letters.
6. Ai Koizumi, Mariia Ivonina, Ryo Tamura*, and Tomofumi Tada*,
"Linking Microscopic Structures to Ionic Currents in Solid Electrolytes via Kinetic Monte Carlo and Regression Analysis",
J. Phys. Chem. C 130, 10, 3897–3908 (2026).
*This research was selected for the Supplementary Cover of The Journal of Physical Chemistry C.
5. Takahiro Misawa*, Ai Koizumi, Ryo Tamura, and Kazuyoshi Yoshimi*,
"Exploring utilization of generative AI for research and education in data-driven materials science",
Science and Technology of Advanced Materials: Methods 5, 1, 2535956-1-9 (2025).
4. Jianbo Lin*, Tomofumi Tada*, Ai Koizumi, Masato Sumita, Koji Tsuda, and Ryo Tamura*,
"Determination of Stable Proton Configurations by Black-Box Optimization Using an Ising Machine",
J. Phys. Chem. C 129, 5, 2332–2340 (2025).
3. Ai Koizumi*, Guillaume Deffrennes, Kei Terayama*, and Ryo Tamura*,
"Performance of uncertainty-based active learning for efficient approximation of black-box functions in materials science",
Scientific Reports 14, 27019-1-10 (2024).
2. Akihiro Morita*, Ai Koizumi, Tomonori Hirano,
"Recent Progress in Simulating Microscopic Ion Transport Mechanisms at Liquid-Liquid Interfaces",
J. Chem. Phys. 154, 8, 080901-1-9 (2021).
1. Ai Koizumi, Hirofumi Tahara, Tomonori Hirano, Akihiro Morita*,
"Revealing Transient Shuttling Mechanism of Catalytic Ion Transport through Liquid-Liquid Interface",
J. Phys. Chem. Lett. 11, 4, 1584-1588 (2020).
Presentations
3.
2. 〇Ai Koizumi, Tomofumi Tada, and Ryo Tamura,
"Ionic Conductivity Maximization in Kinetic Monte Carlo Simulation via Factorization Machines and Quantum Annealing",
MATERIALS RESEARCH MEETING 2025, Oral, Yokohama, (December 2025)
1. 〇Ai Koizumi, Guillaume Deffrennes, Kei Terayama, and Ryo Tamura,
"Does uncertainty-based active learning work in materials science?",
NIMS AWARD SYMPOSIUM 2024, Poster, Ibaraki, (November 2024)