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RestraintMaker: a graph-based approach to select distance restraints in free-energy calculations with dual topology.
Benjamin Ries
Salomé Rieder
Clemens Rhiner
Philippe H. Hünenberger
Sereina Riniker
Published in:
J. Comput. Aided Mol. Des. (2022)
Keyphrases
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free energy
belief propagation
fixed point
upper bound
competitive learning
small world
posterior distribution
computer vision
lower bound
probability distribution
least squares
graphical models
unsupervised learning
regression model
stereo matching
message passing