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An algorithm for estimating kinetic parameters of atomistic rare events using finite-time temperature programmed molecular dynamics trajectories.

Saurabh ShivpujeManish KumawatAbhijit Chatterjee
Published in: Comput. Phys. Commun. (2021)
Keyphrases
  • expectation maximization
  • detection algorithm
  • probabilistic model
  • molecular dynamics
  • bayesian framework
  • database systems
  • feature space
  • anomaly detection
  • parameter estimation