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Graph Neural Network Potentials for Molecular Dynamics Simulations of Water Cluster Anions.

Alfonso GijónMiguel Molina-SolanaJuan Gómez-Romero
Published in: ICCS (4) (2023)
Keyphrases
  • neural network
  • molecular dynamics simulations
  • molecular dynamics
  • back propagation
  • artificial neural networks
  • weighted graph
  • clustering algorithm
  • data points
  • data streams
  • potential functions