[SciPy-Dev] On the leastsq/curve_fit method

josef.pktd@gmai... josef.pktd@gmai...
Mon Sep 26 11:39:30 CDT 2011


On Mon, Sep 26, 2011 at 10:31 AM, Paul Kuin <npkuin@gmail.com> wrote:

> I am just a simple user, but perhaps this gives some idea of what us users
> experience:
>
> I got so fed up with leastsq not having good documentation, not being able
> to
> set limits to the parameters to be fit, and not handling errors in
> input measurements
> in a transparent way, that I was very happy to replace it with the
> pkfit routine
> based on Craig Markwards IDL code. I am happy now, but I waisted a lot of
> time
> because of these leastsq issues.
>
> Anyway - I am happy now.
>

I'm a pretty happy user of scipy.optimize.leastsq because it is just a low
level optimizer that I can use for many different models and because it is
not a curve fitting function.

Josef



>
>   Paul Kuin
>
> On Mon, Sep 26, 2011 at 2:57 PM, Gianfranco Durin <g.durin@inrim.it>
> wrote:
> > ----- Original Message -----
> >> On Thu, Sep 22, 2011 at 1:23 PM, Gianfranco Durin <g.durin@inrim.it>
> >> wrote:
> >> > Dear all,
> >> > I wanted to briefly show you the results of an analysis I did on
> >> > the performances of the optimize.leastsq method for data fitting.
> >> > I presented these results at the last Python in Physics workshop.
> >> > You can download the pdf here:
> >> > http://emma.inrim.it:8080/gdurin/talks.
> >> >
> >> > 1. The main concern is about the use of cov_x to estimate the error
> >> > bar of the fitting parameters. In the docs, it is set that "this
> >> > matrix must be multiplied by the residual standard deviation to
> >> > get the covariance of the parameter estimates -- see curve_fits.""
> >> >
> >> > Unfortunately, this is not correct, or better it is only partially
> >> > correct. It is correct if there are no error bars of the input
> >> > data  (the sigma of curve_fit is None). But if provided, they are
> >> > used as "as weights in least-squares problem" (curve_fit doc), and
> >> > cov_x gives directly the covariance of the parameter estimates
> >> > (i.e. the diagonal terms are the errors in the parameters). See
> >> > for instance here:
> >> >
> http://www.gnu.org/s/gsl/manual/html_node/Computing-the-covariance-matrix-of-best-fit-parameters.html
> .
> >> >
> >> > This means that not only the doc needs fixing, but also the
> >> > curve_fit code, those estimation of the parameters' error is
> >> > INDEPENDENT of the values of the data errors in the case they are
> >> > constant, which is clearly wrong.
> >> > I have never provided a patch, but the fix should be quite simple,
> >> > just please give me indication on how to do that.
> >>
> >> Since this depends on what you define as weight or sigma, both are
> >> correct but use different definitions.
> >
> > Of course, but this is not the point. Let me explain.
> >
> > In our routines, the cov_x is calculated as (J^T * J) ^-1, where J is the
> jacobian. The Jacobian, unless provided directly, is calculated using the
> definition of the residuals, which in curve_fit method are
> "_general_function", and "_weighted_general_function". The latter function
> explicitly uses the weights, so the cov_x is more precisely (J^T W J) ^-1,
> where W is the matrix of the weights, and J is just the matrix of the first
> derivatives. Thus in this case, the diagonal elements of cov_x give the
> variance of the parameters. No need to multiply by the residual standard
> deviation.
> > In case of W == 1, i.e. no errors in the data are provided, as reported
> here
> http://en.wikipedia.org/wiki/Linear_least_squares_%28mathematics%29#Weighted_linear_least_squares
> >
> > one uses the variance of the observations, i.e. uses the
> >
> > s_sq = (func(popt, *args)**2).sum()/(len(ydata)-len(p0))
> >
> > as an estimate of the variance, as done in curve_fit.
> >
> > BUT, we cannot multiply the cov_x obtained with the
> _weighted_general_function by s_sq. As I told, we already took it into
> account in the definition of the residuals. Thus:
> >
> >    if (len(ydata) > len(p0)) and pcov is not None:
> >        s_sq = (func(popt, *args)**2).sum()/(len(ydata)-len(p0))
> >        pcov = pcov * s_sq
> >    else:
> >        pcov = inf
> >
> >
> > where func can be both "_general_function" and
> "_weighted_general_function", is not correct.
> >
> >>
> >> Since we just had this discussion, I'm not arguing again. I just want
> >> to have clear definitions that the "average" user can use by default.
> >> I don't really care which it is if the majority of users are
> >> engineers
> >> who can tell what their errors variances are before doing any
> >> estimation.
> >>
> >
> > Oh, interesting. Where did you have this discussion? On this list? I
> could not find it...
> >
> > Here the problem is not to decide an 'average' behaviour, but to
> correctly calculate the parameters' error when the user does or does not
> provide the errors in the data.
> >
> > Hope this helps
> > Gianfranco
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> >
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