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FEP Protocol Builder: Optimization of Free Energy Perturbation Protocols Using Active Learning.
Cesar de Oliveira
Karl Leswing
Shulu Feng
René Kanters
Robert Abel
Sathesh Bhat
Published in:
J. Chem. Inf. Model. (2023)
Keyphrases
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free energy
active learning
deterministic annealing
cryptographic protocols
belief propagation
fixed point
upper bound
competitive learning
supervised learning
global optimization
learning algorithm
training set
higher order
stereo matching
posterior distribution