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Bayesian quadrature and optimization with forcefields
@karalets suggested to compare the performance of the acquisition functions built into GPyOpt with the PES acquisition function described in this paper: http://papers.nips.cc/paper/5324-predictive-entropy-search-for-efficient-global-optimization-of-black-box-functions.pdf
A MATLAB/C implementation is available here: https://bitbucket.org/jmh233/codepesnips2014
We can test this in probably the fewest lines of code by calling the Python model from within MATLAB (replacing line 19 in runPES.m
).
Should probably move data/database_obc_hct.pickle
from GitHub to a separate hosting service like figshare or Dryad
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