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AI for Science Platform Division
Materials Science Application Interface Platform Development Unit
Materials Science Application Interface Platform Development Unit
Japanese
Unit Leader Dawson William
william.dawson[at]riken.jp (Lab location: Kobe)- Please change [at] to @
- 2025
- Unit Leader, Materials Science Application Interface Platform Development Unit, AI for Science Platform Division, RIKEN R-CCS (-present)
- 2024
- Research Scientist, Material Science Application Interface Platform Development Unit, AI for Science Platform Division, RIKEN R-CCS (-2025.8)
- 2019
- Research Scientist, Computational Molecular Science Research Team, RIKEN R-CCS (-2025.8)
- 2016
- Postdoctoral Researcher, Computational Molecular Science Research Team, RIKEN R-CCS
- 2016
- Ph.D., The University of California Davis
Keyword
- Quantum Chemistry
- High-Performance Computing
- Artificial Intelligence
- Materials Science
- Numerical Methods
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, K Ozaki, J Domke, T. Nakajima,
“Reducing numerical precision requirements in quantum chemistry calculations”,
J. Chem. Theory Comput. 20, 24, 10826–10837 (2024). - W. Dawson, L. Beal, L. E. Ratcliff, M. Stella, T. Nakajima, L. Genovese,
“Exploratory data science on supercomputers for quantum mechanical calculations”,
Electron. Struct. 6, 027003 (2024). - V. Blum, R. Asahi, J. Autschbach, C. Bannwarth, G. Bihlmayer, S. Blügel, L. A. Burns, T. D. Crawford, W. Dawson, et al.
“Roadmap on methods and software for electronic structure based simulations in chemistry and materials”,
Electron. Struct. 6, 042501 (2024) - B. Chan, W. Dawson, T. Nakajima,
“Data Quality in the Fitting of Approximate Models: A Computational Chemistry Perspective”,
J. Chem. Theory Comput. 20, 23, 10468–10476 (2024) .
