[Scilab-users] datafit() : upgrade proposal (SEP)

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Samuel GOUGEON Samuel GOUGEON
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[Scilab-users] datafit() : upgrade proposal (SEP)

Dear co-scilabers,

The non-linear fitting function datafit() could be very useful. However, it has presently two important drawbacks that hinder it and somewhat prevent actually using it. Beyond fixing this, other improvements are possible.

We propose here to upgrade datafit() in the way described here-below and in the bug report 15344. All these propositions are back-compatible:

  1. Data weights should be accepted.
    Presently, it is not possible to specify some data weights. Only the different ways to assess the Model-to-data distance can be weighted. Yet, in the true life, experimental data are almost always qualified with respective uncertainties. The invert of uncertainties are a good first assessment of possible data weights.
    This SEP proposes to add a new Wz option, to be provided just after the data points Z :
    datafit
    ([iprint,] G [,DG],Z [,Wz] [,Wg][,'b',p_inf,p_sup], p0 [,algo][,stop]).
    It must be a row of size(Z,2) of real numbers. Data weights Wz are taken into account in the cost function to be minimized, in the following way (Wg being the matrix of gaps weights, named W in the current documentation):
    f = (G(p, Z(:,1))' * Wg * G(p,Z(:,1)))* Wz(1) + ..
        (G(p, Z(:,2))' * Wg * G(p,Z(:,2)))* Wz(2) + ..
        ...
        (G(p, Z(:,nz))' * Wg * G(p,Z(:,nz)))* Wz(nz)
    
    If only one gap definition is implemented, this cost is simplified into the common weighted least squares

    f = G(p, Z(:,1))^2 * Wz(1) + ..
        G(p, Z(:,2))^2 * Wz(2) + ..
        ... + ..
        G(p, Z(:,nz))^2 * Wz(nz)

    In the overhauled datafit help page, the first example illustrates the gain in fitting accuracy when data are weighted.

  2. datafit() should be vectorized for the vector of data points.
    Presently, if the gap function G(p,Z) computing the model-to-data-point distance(s) is vectorized for the data points Z, i.e. if it is able to compute distances to all data points in one single call in a fast vectorized way, datafit() is unable to use this feature: It calls G() as many times as there are data points, explicitly looping over points, in Scilab language. This clearly makes datafit() (very) slow. We propose here to make datafit() able
    1. to detect whether G(p,Z) is vectorized or not
    2. to call G(p,Z) only once whether G(p,Z) is vectorized
    3. to still loop over Z(:,i) points whether G(p,Z) is not  vectorized (back-compatibility)

      The gap function G(p,Z) must then return a (ng x nz) matrix (instead of (ng x 1)), where nz = size(Z,2) is the number of data points.
      A first test for 200 data points has shown that datafit() is fastered by a factor of ~100 (from >50 s to 0.5 s).
      This kind of acceleration unlocks the function for actual usages.

  3. For the "qn" quasi-newton algorithm, the termination status should be returned.
    In contrary to optim() that datafit() uses, datafit() does not return any termination status about the minimization convergence. This prevents to qualify the result, while the convergence may be bad due to initial parameters too far from actual ones. This makes suspectable all datafit() results, even when they are excellent.
    We propose to return the termination status as returned by optim() for the "qn" algo, as a third optional output argument. When another algorithm is used ("gc" or "nd"), status will be set to %nan instead (no actual value returned by optim()).

  4. It should be possible to specify initial parameters p0 and their lower and upper bounds pinf and psup as a matrix, instead of only a mandatory column.
    Actually, a matrix may be sometime more readable and handy. For instance, if the model is the sum of N normal laws, p as
    [mean1  mean2  .. meanN
     stDev1 stDev2 .. stDevN
      y1     y2    ..  yN ]
    is more handy than
    [mean1 stDev1 y1 mean2 stDev2 y2 .. meanN stDevN yN]'
    noticeably in the G() gap function where a loop over columns/laws then becomes possible and welcome.

  5. The overall least square "error" fmin = value of the minimized cost function should be replaced with the average model-to-data-points distance.
    Presently, the returned "err" = fmin 2nd output argument is the value of the minimized cost function f. This raw unnormalized algorithmical output is not really explanatory and practical. It measures the Model-to-data distance only in a quite indirect way:
    • if we double (clone) each data point, err is doubled
    • if we double (clone) the used gap criteria, err is doubled

      althought in both cases the average Model-to-data distance is the same.
      The true average minimal  Model-to-data distance dmin reached can be computed as sqrt(fmin/ng/nz) or sqrt(fmin/ng/sum(Wz))  where ng is the number of gap criteria, nz the number of unweighted data points, and Wz the vector of data weights. Since it is normalized against ng, nz or Wz, this output is more relevant and handy to qualify the performed fitting and to compare several fittings. To provide it when datafit() returns, two ways are possible:

    • Either dmin replaces err=fmin as the 2nd output argument. This is what we propose here. But this is not a back-compatible evolution. We think that, because datafit() is presently very slow and quite poor, and this current err not handy, it has been rarely used up to now. The grey impact of this improvement should then only be light, much smaller than the positive gain we would get from it.

    • Or dmin could be added as a new third output (and the status as a fourth output).

  6. Finally, the help page should be overhauled (bug 7732 and more)

The overhauled help page for this upgrade is there.
This upgrade targets Scilab 6.1.0 (~2020 ?)

Do you need or already use datafit() ?

Hope reading your comments, noticeably about the choice about the 5th item,

Best regards
Samuel Gougeon


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