On 28 November 2014 at 19:40, Tim Gruene <t...@shelx.uni-ac.gwdg.de> wrote:

> Where freedom is given, liberties are
> taken' by Kleywegt and Jones
>



Tim

First to summarise the correct procedure:

One performs optimisations with one of more starting models.  By 'model' I
mean here the mathematical model which includes not only the values of the
model parameters and weights but also the choice of which parameters are to
be varied in the optimisation.  Each optimisation is terminated when the
respective local, or more ideally global, minimum of the target function
(e.g. negative log-likelihood) is reached, or as close to it as is
numerically practical.  Finally, model selection is by cross-validation.

This is the fallacy with your argument:

At the completion of each optimisation one selects the best model by
cross-validation using the Rfree values (or better yet the
free-likelihoods).  It's not sensible to compare the values of the
likelihoods (or Rwork) at convergence, so one is never 'comparing global
minima': one is comparing the Rfrees or LLfrees for the parameter sets _at_
those global minima.

Cheers

-- Ian

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