Allegro-Legato: Scalable, Fast, and Robust Neural-Network Quantum Molecular Dynamics via Sharpness-Aware Minimization - researchr publication authors

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Hikaru Ibayashi, Taufeq Mohammed Razakh, Liqiu Yang, Thomas Linker, Marco Olguin, Shinnosuke Hattori, Ye Luo, Rajiv K. Kalia, Aiichiro Nakano, Ken-ichi Nomura, Priya Vashishta. Allegro-Legato: Scalable, Fast, and Robust Neural-Network Quantum Molecular Dynamics via Sharpness-Aware Minimization. In Abhinav Bhatele, Jeff R. Hammond, Marc Baboulin, Carola Kruse, editors, High Performance Computing - 38th International Conference, ISC High Performance 2023, Hamburg, Germany, May 21-25, 2023, Proceedings. Volume 13948 of Lecture Notes in Computer Science, pages 223-239, Springer, 2023. [doi]

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