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A Micro-Macro Markov Chain Monte Carlo Method for Molecular Dynamics using Reaction Coordinate Proposals.
Hannes Vandecasteele
Giovanni Samaey
Published in:
SIAM J. Sci. Comput. (2023)
Keyphrases
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monte carlo method
molecular dynamics
markov chain
monte carlo
high performance computing
scientific data
state space
protein folding
genetic algorithm
feature selection
posterior distribution
bayesian learning
image segmentation
pairwise
search space
theoretical analysis