Researcher Information


Assistant Professor

Transforming chemical data-to-knowledge through implementation of ontology, graph theory, and informatics

Department of Chemistry, Inorganic and Analytical Chemistry


Designing semantics-based chemical and materials data to improve machine accessibility, increase knowledge output, and redesign material classification in order to improve material design.

FieldMaterials Informatics, Catalyst Reactions & Design, Ontology, Natural Language Processing, Computational Chemistry, Data Science, 2D Material Design

Representative Achievements

"Constructing catalyst knowledge networks from catalyst big data in oxidative coupling of methane for designing catalysts", L Takahashi, TN Nguyen, S Nakanowatari, A Fujiwara, T Taniike, K Takahashi, Chemical Science (2021) 12 (38), 12546-12555 (Pick of the Week)(Cover Art)
"Representing the Methane Oxidation Reaction via Linking First-Principles Calculations and Experiment with Graph Theory", L Takahashi, J Ohyama, S Nishimura, K Takahashi, The Journal of Physical Chemistry Letters (2020) 12 (1), 558-568
"Visualizing Scientists’ Cognitive Representation of Materials Data through the Application of Ontology", L Takahashi, K Takahashi, The Journal of Physical Chemistry Letters (2019) 10 (23), 7482-7491 (Invited)
"Redesigning the materials and catalysts database construction process using ontologies", L Takahashi, I Miyazato, K Takahashi, Journal of Chemical Information and Modeling (2018) 58 (9), 1742-1754
"Creating machine learning-driven material recipes based on crystal structure", K Takahashi, L Takahashi, The Journal of Physical Chemistry Letters (2019) 10 (2), 283-288

Related industries

Chemical Industry, Information and Communication Industry, Energy Industry
Academic degreePh.D.
Academic background2008, B.A., Department of Linguistics, The University of Arizona
2011, M.S., Department of Applied IT, Gothenburg University
2018, Research Assistant, Mi2i, National Institute for Materials Science
2019, Research Fellow, Department of Chemistry, Hokkaido University
2020, Ph.D, Department of Chemical System Engineering, The University of Tokyo
2022, Specially-appointed Assistant Professor, Department of Chemistry, Hokkaido University
Affiliated academic societyAmerican Chemical Society

Department of Chemistry, Inorganic and Analytical Chemistry


Assistant Professor

What is your dream that you want to achieve through your research?

I want to make true human-machine collaborative research possible by developing knowledge-based AI that (1) can understand and process sophisticated information just like people can, and (2) can participate in research on the same level as a fully-functional member of a research team.

What made you decide to become a researcher?

When I looked at the natural world, I always wondered how something that seems so complex is actually made up of very simple patterns that makes nature what it is. As I explored nature, I found myself becoming a researcher.

Simulating a snowflake
What do you usually do when your research work gets stuck?

I try to exercise my mind by playing chess and other exercises on a regular basis. I also train at the gym five days a week because living a healthy lifestyle and training my body gives me inspiration.

Handmade lunch
Chess – My favorite strategy, Queen’s Gambit