About This Website
I am Takuya Taniguchi at the Center for Data Science, Waseda University. My research aims to design and develop novel materials using data science, including statistics and machine learning.
I focus on organic solid materials and investigate the relationships between molecular and crystal structures and a variety of physical properties.
If you are interested in collaborative research, please contact me using the details below.
Please also contact me regarding requests for articles and lectures.
News
Upcoming Events
FUTURE I plan to attend the Annual Meeting of the Crystallographic Society of Japan (November 20–22, 2026, Sendai).2026/10/15
NEW Our paper “Standardised process descriptors for interpretable regression of perovskite solar-cell stability ” has been published in Energy Advances.2026/09/01
NEW I have been granted tenure. My affiliation remains unchanged.2026/07/07
I attended the annual meeting on data-driven materials science and presented my research.
2026/06/27
My proposal was selected for a Grant-in-Aid for Challenging Research (Exploratory) .
2026/06/10
I attended the annual conference of the Japanese Society for Artificial Intelligence and presented my research.
2026/04/27
Our review article “Accelerating Discovery of Organic Molecular Crystals via Materials Informatics and Autonomous Experiments ” has been published in Advanced Intelligent Discovery.
2026/03/18
I attended the CSJ Annual Meeting.
2025/12/15
I attended Pacifichem 2025 in Hawaii and presented my research.
2025/12/04
I attended AsCA 2025 in Taiwan and presented my research.
2025/10/22
A press release on our research has been issued.
2025/10/13
Our paper “Crystal structure prediction of organic molecules by machine learning-based lattice sampling and structure relaxation ” has been published in Digital Discovery.
2025/10/01
A research project led by Prof. Tomoyuki Akutagawa, in which I participate as a principal co-investigator, was selected for JST CREST in the Fluctuation Materials research area.
2025/04/03
A press release on our research has been issued.
2025/04/03
Our paper “Machine Learning-Driven Optimization of Output Force in Photo-Actuated Organic Crystals ” has been published in Digital Discovery.
2024/12/04
I gave a poster presentation at the MRS Fall Meeting.
2024/12/03
A student collaborator gave a poster presentation at AsCA 2024 and received a poster award.
2024/11/08
I gave an oral presentation at the Annual Meeting of the Crystallographic Society of Japan.
2024/10/26
A student collaborator gave a poster presentation at the Symposium on Organic Crystals.
2024/10/19
I gave an invited talk at the 9th International Symposium of Quantum Beam Science at Ibaraki University (ISQBS2024).
2024/10/19
My proposal was selected for the Sumitomo Foundation's Grant for Environmental Research (General Research).
2024/09/12
My paper “Knowledge distillation of neural network potential for molecular crystals ” has been published in Faraday Discussions.
2024/09/10
I attended and presented at the Faraday Discussion “Data-driven discovery in the chemical sciences” (September 10–12, 2024, Oxford, UK).
2024/07/31
Our paper “Proton Conduction in Chiral Molecular Assemblies of Azolium–Camphorsulfonate Salts ”, co-authored with Prof. Akutagawa, Dr. Dekura, and colleagues at Tohoku University, has been published in JACS.
2024/04/01
My project “Machine-learning-based stability simulation of HOF materials” was selected for a Grant-in-Aid for Early-Career Scientists.
2024/03/19
I gave an invited talk at the 104th CSJ Annual Meeting (March 18–21, 2024, Funabashi).
2024/03/18
Our paper on predicting perovskite solar-cell efficiency with machine learning and quantifying the contribution of each process condition has been published in Energy Advances.
2024/01/10
My paper on predicting the elastic moduli of molecular crystals using a machine-learning potential has been published in CrystEngComm.
2023/11/23
I presented my research at the 2nd Soft Crystal Research Meeting (November 23–24, 2023, Yokohama).
2023/11/03
Student collaborators presented their research at the 31st Symposium on Organic Crystals (November 2–3, 2023, Osaka).
2023/10/29
Student collaborators presented their research at the 2023 Annual Meeting of the Crystallographic Society of Japan (October 27–29, 2023, Yamaguchi).
2023/10/26
A paper has been uploaded to ChemRxiv.
2023/10/21
My book chapter on the superelasticity of molecular crystals has been published.
2023/10/16
Our paper applying graph neural networks to molecular crystals has been published in ACS Omega.
2023/09/19
My proposal was selected for JST ACT-X in the research area “Innovative materials through exploration of the trans-scale”.
2023/08/29
I gave a presentation at the 26th IUCr Congress (August 22–29, 2023, Melbourne, Australia).
2023/07/20
My research proposal was selected for the university-led JST START SCORE program.
2023/07/18
A paper has been uploaded to ChemRxiv.
2023/07/13
A paper has been uploaded to ChemRxiv.
2023/07/10
A press release on our work published in Digital Discovery has been issued.
2023/07/05
Our work was selected for the cover art of Crystal Growth & Design.
2023/07/03
Our research presentation at the annual conference of the Japanese Society for Artificial Intelligence was featured in Nikkan Kogyo Shimbun.
2023/06/22
Our paper has been published in Digital Discovery.
2023/06/07
I gave a presentation at the annual conference of the Japanese Society for Artificial Intelligence (June 6–9, 2023).
2023/06/06
My article has been published in the Journal of the Crystallographic Society of Japan.
2023/06/03
Our paper has been published in Crystal Growth & Design.
2023/05/02
A paper has been uploaded to ChemRxiv.
2023/03/25
I gave a presentation at the 103rd CSJ Annual Meeting (March 22–25, 2023).
2022/11/27
I gave a presentation at the 2022 Annual Meeting of the Crystallographic Society of Japan (November 26–27, 2022).
2022/11/05
Two manuscripts, Paper 1 and Paper 2 , have been uploaded to ChemRxiv.
2022/11/04
I co-authored a presentation at the 30th Symposium on Organic Crystals (November 4–5, 2022).
2022/10/31
I gave a presentation at AsCA 2022 (October 30–November 2, 2022).
2022/10/19
I co-authored a presentation at the 12th CSJ Chemistry Festa (October 18–20, 2022).
2022/03/26
I gave a presentation at the 102nd CSJ Annual Meeting (March 23–26, 2022).
2022/03/18
My proposal was selected for a Grant-in-Aid for Early-Career Scientists.
2022/03/18
My proposal was selected for a research grant from the Yashima Environment Technology Foundation.
2022/01/13
Press releases on our research have been published on the websites of Waseda University , Ibaraki University , and Shibaura Institute of Technology .
2022/01/10
My first-author paper has been published in Communications Chemistry.
2022/01/04
The information on my 2021 conference presentations has been updated.
2021/07/12
My proposal was selected for the Waseda University–ENEOS Seed Research Grant.
2021/04/01
I was appointed Associate Professor (without tenure) at the Center for Data Science, Waseda University.
2021/04/01
This website has launched.
