RIKEN Center for Advanced Intelligence Project Molecular Informatics Team
Team Leader: Koji Tsuda (D.Eng.)
Research Summary
Molecular informatics team aims to develop artificial intelligence methods that design functional biomolecules such as proteins and inorganic compounds such as metal, ceramic and nanoparticles. In addition to theoretical studies about automatic design methods such as Bayesian optimization and Monte Carlo tree search, we synthesize designed materials in collaboration with experimental scientists.
Research Subjects:
- Automatic design methods for molecules and materials
- Automatic construction of materials science databases from literature
- Theoretical studies about experimental design
Main Research Fields
- Informatics
Related Research Fields
- Complex Systems
- Intelligent Informatics
Keywords
- Machine Learning
- Materials Informatics
Selected Publications
- 1.
Terayama, K., Sumita, M., Tamura, R., Payne, D.T., Chahal, M.K., Ishihara, S. and Tsuda, K.:
"Pushing property limits in materials discovery via boundless objective-free exploration"
Chemical Science, 11, 5959-5968 (2020) - 2.
Homma, K., Liu, Y., Sumita, M., Tamura, R., Fushimi, N., Iwata, J., Tsuda, K. and Kaneta, C.:
"Optimization of heterogeneous ternary Li3PO4-Li3BO3-Li2SO4 mixture for Li-ion conductivity by machine learning"
The Journal of Physical Chemistry C, 124, 12865-12870 (2020) - 3.
Mehrabi, P., Di Pietrantonio, C., Kim, T.H., Sljoka, A., Taverner, K., Ing, C., Kruglyak, N., Pomès, R., Pai, E.F. and Prosser, R.S.:
"Substrate-based allosteric regulation of a homodimeric enzyme"
Journal of the American Chemical Society, 141, 11540-11556 (2019) - 4.
Saito, Y., Shin, K., Terayama, K., Desai, S., Onga, M., Nakagawa, Y., Itahashi, Y.M., Iwasa, Y., Yamada, M. and Tsuda, K.:
"Deep-learning-based quality filtering of mechanically exfoliated 2D crystals"
npj Computational Materials, 5, 124 (2019) - 5.
Sakurai, A., Yada, K., Simomura, T., Ju, S., Kashiwagi, M., Okada, H., Nagao, T., Tsuda, K. and Shiomi, J.:
"Ultranarrow-band wavelength-selective thermal emission with aperiodic multilayered metamaterials designed by Bayesian optimization"
ACS Central Science, 5, 319-326 (2019) - 6.
Sumita, M., Tamura, R., Homma, K., Kaneta, C. and Tsuda, K.:
"Li-Ion Conductive Li3PO4-Li3BO3-Li2SO4 Mixture: Prevision through Density Functional Molecular Dynamics and Machine Learning"
Bulletin of the Chemical Society of Japan, 92, 1100-1106 (2019) - 7.
Sumita, M., Yang, X., Ishihara, S., Tamura, R. and Tsuda, K.:
"Hunting for organic molecules with artificial intelligence: molecules optimized for desired excitation energies"
ACS Central Science, 4, 1126-1133 (2018) - 8.
Saito, Y., Oikawa, M., Nakazawa, H., Niide, T., Kameda, T., Tsuda, K. and Umetsu, M.:
"Machine-learning-guided mutagenesis for directed evolution of fluorescent proteins"
ACS Synthetic Biology, 7, 2014-2022 (2018) - 9.
Yang, X., Zhang, J., Yoshizoe, K., Terayama, K. and Tsuda, K.:
"ChemTS: an efficient python library for de novo molecular generation"
Science and Technology of Advanced Materials, 18, 972-976 (2017) - 10.
Ju, S., Shiga, T., Feng, L., Hou, Z., Tsuda, K. and Shiomi, J.:
"Designing nanostructures for phonon transport via Bayesian optimization"
Physical Review X, 7, 021024 (2017)
Recent Research Results
Related Links
Lab Members
Principal investigator
- Koji Tsuda
- Team Leader
Core members
- Adnan Sljoka
- Research Scientist
- Masato Sumita
- Research Scientist
- Kosuke Hamazaki
- Special Postdoctoral Researcher
- Mitsuo Umetsu
- Senior Visiting Scientist
- Junichiro Shiomi
- Visiting Scientist
- Masaya Kumagai
- Visiting Scientist
- Kei Terayama
- Visiting Scientist
- Ryo Tamura
- Visiting Scientist
- Andrejs Tucs
- Visiting Scientist
- Kazuki Yoshizoe
- Visiting Scientist
- Yukari Katsura
- Visiting Scientist
- Aika Terada
- Visiting Scientist
- Motoki Shiga
- Visiting Scientist
- Liyao Wang
- Research Part-time Worker I
Contact Information
5-1-5-CB02, Kashiwanoha,
Kashiwa, Chiba
277-8561, Japan
Email: koji.tsuda [at] riken.jp