RIKEN Center for Computational Science Material Science Application Interface Platform Development Unit
Unit Leader: Takahito Nakajima (D.Eng.)
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 Fugaku NEXT. 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.
Main Research Fields
- Chemistry
Related Research Fields
- Mathematical & Physical Sciences
Keywords
- materials
- molecule
- AI
Selected Publications
- 1.
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). doi: 10.1088/2516-1075/ad4b80
Related Links
Lab Members
Principal investigator
- Takahito Nakajima
- Unit Leader
Core members
- William Dawson
- Research Scientist
Careers
| Position | Deadline |
|---|---|
| Seeking Research Scientist or Postdoctoral Researcher (K24045) | Open until filled |
Contact Information
RIKEN Center for Computational Science
7-1-26, Minatojima-minami-machi,
Chuo-ku, Kobe,Hyogo
650-0047, Japan
Email: nakajima [at] riken.jp