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Improving the efficiency and reliability of free energy perturbation calculations using overlap sampling methods.
Nandou Lu
David A. Kofke
Thomas B. Woolf
Published in:
J. Comput. Chem. (2004)
Keyphrases
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free energy
sampling methods
belief propagation
random sampling
class imbalance
approximate inference
competitive learning
neural network
fixed point
feature selection
active learning
dynamic programming
probabilistic model
higher order