Publications

Journal Papers

1. Standardised process descriptors for interpretable regression of perovskite solar-cell stability
   Ryo Fukasawa, Toru Asahi, Takuya Taniguchi, Energy Advances (2026).
   


2. Accelerating Discovery of Organic Molecular Crystals via Materials Informatics and Autonomous Experiments
   Takuya Taniguchi, Kazuki Ishizaki, Ryo Fukasawa, Advanced Intelligent Discovery, 0, e70124 (2026).
   


3. Crystal structure prediction of organic molecules by machine learning-based lattice sampling and structure relaxation
   Takuya Taniguchi, Ryo Fukasawa, Digital Discovery, 4, 3270–3281 (2025).
   


4. Machine Learning-Driven Optimization of Output Force in Photo-Actuated Organic Crystals
   Kazuki Ishizaki, Toru Asahi, Takuya Taniguchi, Digital Discovery, 4, 1199-1208 (2025).
   


5. Knowledge distillation of neural network potential for molecular crystals
   Takuya Taniguchi, Faraday Discussions, 256, 139-155 (2025).
   


6. Proton Conduction in Chiral Molecular Assemblies of Azolium–Camphorsulfonate Salts
   Chisato Sato, Shun Dekura, Hiroyasu Sato, Kohei Sambe, Takashi Takeda, Takuya Kurihara, Motohiro Mizuno, Takuya Taniguchi, Jiabing Wu, Takayoshi Nakamura, Tomoyuki Akutagawa, Journal of the American Chemical Society, 146(32), 22699-22710 (2024).
   


7. Effectiveness and limitation of the performance prediction of perovskite solar cells by process informatics
   Ryo Fukasawa, Toru Asahi, Takuya Taniguchi, Energy Advances, 3, 812-820 (2024).
   


8. Exploration of elastic moduli of molecular crystals via database screening by pretrained neural network potential
   Takuya Taniguchi, CrystEngComm, 26, 631-638 (2024).
   


9. Graph comparison of molecular crystals in band gap prediction using neural networks
   Takuya Taniguchi, Mayuko Hosokawa, Toru Asahi, ACS Omega, 8, 39481-39489 (2023).
   


10. Molecular screening for solid–solid phase transition by machine learning
    Daisuke Takagi, Toru Asahi, Takuya Taniguchi, Digital Discovery, 2, 1126-1133 (2023).
    


11. Unraveling the Structural and Property Differences Between Highly Similar Chiral and Racemic Crystals Composed of Analogous Molecules
    Kazuki Ishizaki, Daisuke Takagi, Toru Asahi, Masahiro Kuramochi, Takuya Taniguchi, Cryst. Growth Des., 23(7), 5330–5337 (2023).
    


12. Superelasticity of a photo-actuating chiral salicylideneamine crystal
    Takuya Taniguchi, Kazuki Ishizaki, Daisuke Takagi, Kazuki Nishimura, Hiroki Shigemune, Masahiro Kuramochi, Yuji C. Sasaki, Hideko Koshima, Toru Asahi, Communications Chemistry, 5, 4 (2022).
    


13. Contribution of C−H⋯π Interactions to Polymorphic Transitions of a Molecular Crystal with Disordered Fragments
    Takuya Taniguchi, Daisuke Takagi, Toru Asahi, ChemRxiv (Preprint) (2021).


14. Reformation of Thalidomide from its Hydrolysis Compound via Intramolecular Dehydration
    Takuya Taniguchi, Miri Nakamura, Koichi Tsutao, Kohei Otogawa, Yoshiyuki Ogino, Toru Asahi, Chem. Lett., 50(7), 1388-1391 (2021).
    


15. Actuation Performance of a Photo-bending Crystal Modeled by Machine Learning-based Regression
    Kazuki Ishizaki, Ryota Sugimoto, Yuki Hagiwara, Hideko Koshima, Takuya Taniguchi, Toru Asahi, CrystEngComm, 23, 5839-5847 (2021).


16. Crystal actuator based on a thermal phase transition and photothermal effect
    Yuki Hagiwara, Takuya Taniguchi, Toru Asahi and Hideko Koshima, J. Mater. Chem. C, 8, 4876-4884 (2020)


17. Statistical Modeling of Photo-Bending Actuation of Hybrid Silicones Mixed with Azobenzene Powder
    Takuya Taniguchi, Loïc Blanc, Toru Asahi, Hideko Koshima and Pierre Lambert, Actuators, 8(4), 68 (2019)


18. Photomechanical Azobenzene Crystals
    Takuya Taniguchi, Toru Asahi, Hideko Koshima, Crystals, 9, 437 (2019).


19. Photo-triggered phase transition of a crystal
    Takuya Taniguchi, Hiroyasu Sato, Yuki Hagiwara, Toru Asahi, Hideko Koshima, Commun. Chem., 2, 19 (2019).
    This research was also featured in a Waseda University press release.


20. Two-step photomechanical motion of a dibenzobarrelene crystal
    Takuya Taniguchi, Ayumi Kubota, Tatsuya Moritoki, Toru Asahi, Hideko Koshima, RSC Adv., 8, 34314-34320 (2018).


21. Walking and rolling of crystals induced thermally by phase transition
    Takuya Taniguchi, Haruki Sugiyama, Hidehiro Uekusa, Motoo Shiro, Toru Asahi, Hideko Koshima, Nat. Commun., 9, 538 (2018).


22. Mechanical Motion of Chiral Azobenzene Crystals with Twisting upon Photoirradiation
    Takuya Taniguchi, Juri Fujisawa, Motoo Shiro, Hideko Koshima, Toru Asahi, Chem. Eur. J., 22, 7950-7958 (2016).


23. Mechanical motion of molecular crystals induced by [4 + 4] photodimerisation
    Hideko Koshima, Hidetaka Uchimoto, Takuya Taniguchi, Jun Nakamura, Tsuyoshi Asahi, Toru Asahi, CrystEngComm, 18, 7305-7310 (2016).

Books

1. Superelastic Behaviors of Molecular Crystals
   Takuya Taniguchi, in Shape Memory Alloys - New Advances, M.A. Chowdhury and M.M. Rahman, Eds., IntechOpen (2023).


2. Chapter 3: Mechanically responsive crystals by light and heat
   Hideko Koshima, Takuya Taniguchi, Toru Asahi, in Mechanically Responsive Materials for Soft Robotics, H. Koshima, Ed., Wiley-VCH, Weinheim (2019).

Commentary Articles (in Japanese)

1. Applications of Materials Informatics to Organic Crystals
   Takuya Taniguchi, Journal of the Crystallographic Society of Japan, 65(2), 139–144 (2023).


2. Mechanical Soft Crystals Actuated by Light and Heat
   Takuya Taniguchi, Journal of the Crystallographic Society of Japan, 63(1), 31–37 (2021).


3. The World's First Walking Robot Crystals: Toward an Entirely New Type of Soft Robot
   Hideko Koshima, Takuya Taniguchi, Toru Asahi, Kagaku (Kagaku-Dojin), September 2018.


4. Robot Crystals That Walk and Roll upon Heating and Cooling: Prospects for Soft Robotics
   Takuya Taniguchi, academist Journal, 2018.03.


5. Crystals That Twist and Bend under Light: From Molecular Reactions to Material Motion
   Takuya Taniguchi, academist Journal, 2017.09.