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An algorithm for estimating kinetic parameters of atomistic rare events using finite-time temperature programmed molecular dynamics trajectories.
Saurabh Shivpuje
Manish Kumawat
Abhijit Chatterjee
Published in:
Comput. Phys. Commun. (2021)
Keyphrases
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expectation maximization
detection algorithm
probabilistic model
molecular dynamics
bayesian framework
database systems
feature space
anomaly detection
parameter estimation