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An Automatic Adaptive Importance Sampling Algorithm for Molecular Dynamics in Reaction Coordinates.

J. QuerL. DonatiB. G. KellerM. Weber
Published in: SIAM J. Sci. Comput. (2018)
Keyphrases
  • sampling algorithm
  • molecular dynamics
  • random sampling
  • high performance computing
  • data mining
  • active learning
  • scientific data
  • markov chain monte carlo