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

Hikaru IbayashiTaufeq Mohammed RazakhLiqiu YangThomas LinkerMarco OlguinShinnosuke HattoriYe LuoRajiv K. KaliaAiichiro NakanoKen-ichi NomuraPriya Vashishta
Published in: CoRR (2023)
Keyphrases
  • molecular dynamics
  • neural network
  • high performance computing
  • scientific data
  • motion estimation
  • numerical simulations
  • fluid flow