RIKEN Center for Computational Science Materials Science Application Interface Platform Development Unit

Unit Leader: William Dawson (Ph.D.)

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.

1. 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).
2. 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).
3. 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)
4. 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)

Position	Deadline
Seeking Research Scientist or Postdoctoral Researcher (K24045)	Open until filled

RIKEN Center for Computational Science
7-1-26, Minatojima-minami-machi,
Chuo-ku, Kobe,Hyogo
650-0047, Japan
Email: william.dawson@riken.jp