Bayesian quadrature and optimization with forcefields.
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Test predictive entropy search
@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).
Move database files to figshare?
Should probably move data/database_obc_hct.pickle from GitHub to a separate hosting service like figshare or Dryad
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