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A method for generating reliable atomistic models of amorphous polymers based on a random search of energy minima.
David Curcó
Jordi Casanovas
Marc Roca
Carlos Alemán
Published in:
Comput. Phys. Commun. (2005)
Keyphrases
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probabilistic model
bayesian framework
similarity measure
pairwise
prior knowledge
random search
neural network
objective function
prior information
prediction model
optimal solution
training set
model selection
parameter estimation
optimization algorithm