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A new method to locate saddle points for reactions in solution by using the free-energy gradient method and the mean field approximation.
Ignacio Fdez. Galván
M. Elena Martín
Manuel A. Aguilar
Published in:
J. Comput. Chem. (2004)
Keyphrases
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gradient method
dynamic programming
optimization method
free energy
similarity measure
objective function
cross validation
em algorithm
upper bound
convergence rate
prior information
clustering method
machine learning
support vector machine
feature vectors
multiscale
image segmentation
computer vision