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AI for Science Platform Division
Material Science Application Interface Platform Development Unit
Material Science Application Interface Platform Development Unit
Japanese
Unit Leader Takahito Nakajima
nakajima[at]riken.jp (Lab location: Kobe)- Please change [at] to @
- 2024
- Unit Leader, Material Science Application Interface Platform Development Unit, AI for Science Platform Division, R-CCS, RIKEN (-present)
- 2010
- Team Leader, Computational Molecular Science Research Team, AICS (renamed R-CCS in 2018), RIKEN (-present)
- 2009
- Associate Team Leader, RIKEN
- 2004
- Associate Professor, The University of Tokyo
- 2003
- Lecturer, The University of Tokyo
- 2002
- Researcher, JST PRESTO Project
- 1999
- Research Associate, The University of Tokyo
- 1998
- Visiting Researcher, Institute for Fundamental Chemistry
- 1998
- SPS Postdoctoral Fellow, The University of Tokyo
- 1997
- IML Postdoctoral Fellow, Kyoto University
- 1993
- Kyoto University, Kyoto (Doctoral degree)
- 1991
- Waseda University, Tokyo (Master’s degree)
- 1987
- Waseda University, Tokyo (Bachelor’s degree)
Keyword
- Materials
- Molecule
- AI
Research summary
Development of Molecular Software and Theory through Foundation Models
1) Engineering of systems based on Large Language Models to automatically generate quantum chemistry software components for use on Fugaku and FugakuNEXT. Creation of methods for automatic software documentation, validation, and optimization specifically for high performance computing.
2) Use of Multimodal Models to generate hypotheses for new quantum chemistry methods or studies. Development of an Artificial Intelligence driven loop of hypotheses formulation, code generation, deployment, analysis, and visualization for molecular science.
Representative papers
-
W. Dawson, L. Beal, L. E. Ratcliff, M. Stella, T. Nakajima, L. Genovese,
“Exploratory data science on supercomputers for quantum mechanical calculations”,
Electronic Structure, accepted (2024). 10.1088/2516-1075/ad4b80
