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Kumagai Lab
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A lab that discovers new ceramics through computation and machine learning.

AboutAbout the lab
Finding materials through computation and informatics.
The Kumagai Lab works to understand and discover new functional ceramics through materials informatics, which combines advanced computational techniques with informatics.
The lab runs high-throughput calculations on a huge number of substances and applies machine learning to the resulting data.
It is also working to clarify how material properties arise, in systems such as two-dimensional materials and rechargeable batteries.
The lab is new, established in April 2022.
Key terms
- First-principles calculation
- A method that starts from the fundamental equations of quantum mechanics and predicts the properties of materials by calculation, without using experimental values
- Materials informatics
- An approach that collects materials data and uses information technology, such as machine learning, to search for new materials
- Point defect
- A disorder on the scale of a single atom in a crystal, where an atom is missing or has been replaced by a different atom
NewsLab news
Lab tour for fourth-year undergraduate students held (until October 30)
Review paper on machine learning for point defects published in APEX NEXT
Paper from a joint study with a lab in the Graduate School of Engineering published in Scientific Data
Paper on an AI method for predicting high-permittivity dielectrics published in Physical Review X
ResearchResearch themes
Using first-principles calculations based on quantum mechanics together with machine learning, the lab investigates how material properties arise at the atomic level. It builds the foundational technology for computational materials databases and uses them to discover new materials.
*Illustrative imageBuilding computational materials databases
The lab runs first-principles calculations on hundreds of thousands of substances and compiles the resulting properties into a database. The database can be used to select materials suited to a given application, or as training data for machine learning.
*Illustrative imageCalculating point defects in crystals
Vacancies, where atoms are missing, and impurities determine how a material functions. The lab develops methods to calculate defect formation energies with high accuracy, as well as programs that automate the calculations.
*Illustrative imageDoping two-dimensional semiconductors
In two-dimensional semiconductors such as transition metal dichalcogenides, which elements go into which sites determines the material's properties. The lab uses first-principles calculations to find effective ways to introduce impurities.
*Illustrative imageSearching for next-generation battery materials
Rechargeable magnesium batteries require cathode materials that combine capacity, voltage, structural stability, and easy ion transport. The lab studies by calculation how ions move in these materials and searches for new cathode materials.
MembersFaculty
The Kumagai Lab consists of faculty, postdoctoral researchers, and doctoral and master's students.As of 2026
- ProfessorYu Kumagai
- Associate ProfessorShin Kiyohara
- Assistant ProfessorKairi Masuda
- Assistant ProfessorVu Thi Ngoc Huyen
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Report an errorAbout the images
The top and research theme images are illustrative and were not taken at the lab. They are cropped from Wikimedia Commons images. Cropped CC BY-SA images are provided under the same CC BY-SA license as the original (version shown on each line).
- Top image: “NIO defect surface” Dmurra01 / CC BY-SA 3.0 (cropped)
- Building computational materials databases: “Carbon lattice diamond” GYassineMrabet / Public domain (cropped)
- Calculating point defects in crystals: “Doping crystal net” Anita tr / Public domain (cropped)
- Doping two-dimensional semiconductors: “MoS2” Askar.syrlybekov / CC BY-SA 4.0 (cropped)
- Searching for next-generation battery materials: “Magnesium crystals” Warut Roonguthai / CC BY-SA 3.0 (cropped)
- Related lab (Takamura-Ishii Lab): “Cerium dioxide sample” Leiem / CC BY-SA 4.0 (cropped)
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- Related lab (Xu-Uchiyama Lab): “Триболюминесценция в кварце” Yaroslav Ulyushin / CC BY 4.0 (cropped)
- Related lab (Narushima-Ueda Lab): “Root analogue ceramic dental implant vs titanium screw type implant” Logicwhatelse / CC BY-SA 4.0 (cropped)
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