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How robust are modern graph neural network potentials in long and hot molecular dynamics simulations?

Sina StockerJohannes GasteigerFlorian BeckerStephan GünnemannJohannes T. Margraf
Published in: Mach. Learn. Sci. Technol. (2022)
Keyphrases
  • neural network
  • molecular dynamics simulations
  • back propagation
  • data processing