Ken-ichi Nomura

Research Summary

Expertise: Computational materials modeling and simulations using AI/ML/DL, massively parallel molecular simulation software and algorithm development on exascale computing platforms, interactive and immersive visualization tools, software disseminations and outreaches.

Selected Publications

1. "Allegro-FM: towards equivariant foundation model for exascale molecular dynamics simulations,"; K. Nomura, S. Hattori, S. Ohmura, I. Kanemasu, K. Shimamura, N. Dasgupta, A. Nakano, R. K. Kalia, and P. Vashishta, Journal of Physical Chemistry Letters 16, 6637 (2025)

2. "Molecular autonomous pathfinder using deep reinforcement learning,"; K. Nomura, A. Mishra, T. Sang, R. K. Kalia, A. Nakano, and P. Vashishta, Journal of Physical Chemistry Letters 15, 5288-5294 (2024)

3. "Allegro-Legato: Scalable, Fast, and Robust Neural-Network Quantum Molecular Dynamics via Sharpness-Aware Minimization,"; H. Ibayashi, T. M. Razakh, L. Yang, T. Linker, M. Olguin, S. Hattori, Y. Luo, R. K. Kalia, A. Nakano, K. Nomura, P. Vashishta, ISC High Performance, LNCS 13948, 223-239 (2023)

4. "Exploring far-from-equilibrium ultrafast polarization control in ferroelectric oxides with excited-state neural network quantum molecular dynamics,"; T. Linker, K. Nomura, A. Aditya, S. Fukshima, R. K. Kalia, A. Krishnamoorthy, A. Nakano, P. Rajak, K. Shimmura, F. Shimojo, and P. Vashishta, Science Advances 8, eabk2625: 1-7 (2022)

5. "Game-Engine-Assisted Research platform for Scientific computing (GEARS) in Virtual Reality,"; B. K. Horton, R. K. Kalia, E. Moen A. Nakano, K. Nomura, M. Qian, P. Vashishta, A. Hafreager, SoftwareX, (2018).

6. "Nanocarbon synthesis by high-temperature oxidation of nanoparticles,"; K. Nomura, R. K. Kalia, Y. Li, A. Nakano, P. Rajak, C. Sheng, K. Shimamura, F. Shimojo, P. Vashishta Scientific reports. 6, (2016).

7. "An extended-Lagrangian scheme for charge equilibration in reactive molecular dynamics simulations,"; K. Nomura, P. E. Small, R. K. Kalia, A. Nakano, P. Vashishta, Computer Physics Communications, 192, 91–96 (2015).

8. "Metascalable quantum molecular dynamics simulations of hydrogen-on-demand,"; K. Nomura, R. K. Kalia, A. Nakano, P. Vashishta, K. Shimamura, F. Shimojo, M. Kunaseth, P. C. Messina, and N. A. Romero, Proceedings of Supercomputing, SC14 (ACM/IEEE, 2014).

9. "A scalable parallel algorithm for dynamic range-limited n-tuple computation in many-body molecular dynamics simulation,"; M. Kunaseth, R. K. Kalia, A. Nakano, K. Nomura, P. Vashishta, Proceedings of Supercomputing, SC13 (ACM/IEEE, 2013).

10. "A scalable parallel algorithm for large-scale reactive force-field molecular dynamics simulations, K. Nomura, R. K. Kalia, A. Nakano, and P. Vashishta, Computer Physics Communications, 178, 73-87 (2008).