Pyomo. DoE: Sensitivity initialization #3639

smondal13 · 2025-06-23T14:45:35Z

Fixes # .

Summary/Motivation:

Initializing the model to a previously solved point in the design space can help the model converge at another point in the design space for sensitivity analysis
Better error messages in the method can help the user in debugging
Saving the file can be helpful if the model takes a long time to solve or if the user wants it.
The pattern generator in the utils.py file can be used in other cases where it can help with the initialization

Changes proposed in this PR:

Added a new method compute_FIM_factorial() in Pyomo.DoE for sensitivity initialization
Added snake_traversal_grid_sampling() in utils.py that will help generate an update scheme for initialization

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I agree my contributions are submitted under the BSD license.
I represent I am authorized to make the contributions and grant the license. If my employer has rights to intellectual property that includes these contributions, I represent that I have received permission to make contributions and grant the required license on behalf of that employer.

…) method

…alue checking in compute_FIM_full_factorial()

…pute_FIM_metrics` function.

… doe object that uses the "reactor_experiment" example in doe directory. Also added the png files to gitignore that are stored when "reactor_example.py" is run.

…M_metrics.py` instead of importing idaes, only the solvers are imported.

… adding_eigen_values

…_compute_FIM_metric funciton in doe

…IM() staticmethod of DesignOfExperiments class

… in compute_FIM_full_factorial that is ready to be deleted.

…_FIM_full_factorial()` which was replaced by function call `_compute_FIM_metrics()`

…ght that will be helpful for the user to understand the method.

smondal13 · 2025-06-23T14:46:47Z

@adowling2 @djlaky, this draft PR is ready for initial review.

adowling2 · 2025-06-24T10:55:38Z

Does this PR depend on changes in #3575?

adowling2

@smondal13 I left some initial comments.

adowling2 · 2025-06-24T10:57:24Z

pyomo/contrib/doe/utils_updated.py

@@ -0,0 +1,267 @@
+#  ___________________________________________________________________________


@smondal13 Why are your creating a new utils file instead of updating the current one? There might be a point of confusion regarding branches in git.

This issue is resolved now. merged the utils file from my previous PR # 3525.

adowling2 · 2025-06-24T10:58:40Z

pyomo/contrib/doe/doe.py

@@ -1617,6 +1628,221 @@ def compute_FIM_full_factorial(

        return self.fim_factorial_results

+    def compute_FIM_factorial(


Was this function already in Pyomo.DoE somewhere else?

No, I created this method. I do not see the same name anywhere else.

@adowling2, we have compute_FIM_full_factorial(). I have not changed that method, rather I have added a new method. Maybe we can show a deprecation warning for compute_FIM_full_factorial()

adowling2 · 2025-06-24T11:00:22Z

pyomo/contrib/doe/doe.py

+        # design_map_keys so that design_point can be constructed correctly in the loop.
+        des_ranges = [design_values[k.name] for k in design_map_keys]
+        if change_one_design_at_a_time:
+            factorial_points = generate_snake_zigzag_pattern(*des_ranges)


Let's brainstorm different sensitivity analysis sequences we might use. We can then define an enum.

adowling2 · 2025-06-24T11:00:52Z

pyomo/contrib/doe/utils.py

@@ -100,3 +100,43 @@ def rescale_FIM(FIM, param_vals):
 #             pass  # ToDo: Write error for suffix keys that aren't ParamData or VarData
 #
 #     return param_list
+
+
+def generate_snake_zigzag_pattern(*lists):


Let's come up with a better name. I do not think of "snake" as a technical term.

adowling2 · 2025-06-24T11:01:49Z

pyomo/contrib/doe/utils.py

+                yield (value,) + sub_pattern
+
+    # Start the recursion at the first list (depth 0) with an initial sum of 0.
+    yield from _generate_recursive(depth=0, index_sum=0)


How are we going to test this function? IMO, the next step is to develop some tests for this. That way, as you try to run the sensitivity analysis for an example, you are least know this part of the code is correct.

@adowling2 , I did check it manually before. I have recently added a test for this in test_utils.py for up to 3 variables, and also for different array-like structures. From the test, it works the way we want.

Also added test for patter generator

…mo into sensitivity-initialization

…updated.py file

…ensitivity-initialization

…f. The code is run by using a simple model.

smondal13 · 2025-07-01T18:18:24Z

@adowling2 , @djlaky This PR is ready for design review.

smondal13 added 30 commits March 18, 2025 08:34

added maximum and minimum eigen values in compute_FIM_full_factorial(…

c88da09

…) method

added eigenvalues and determinant of the FIM

2f35d58

added trace as a output in compute_FIM_full_factorial()

0327879

added eigvalsh for calculating

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changed the method to calculate the minimum eigenvalues

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Merge branch 'Pyomo:main' into adding_eigen_values

f3b0f7c

Added img_thereshold instead of the embedded constant for imaginary v…

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…alue checking in compute_FIM_full_factorial()

Alex suggested some objectives and tests

114a86e

Added IMG_THRESHOLD instead of embedded variable

cb694be

Added FIM test metrics for doe.py

0a938ac

Changed the isclose() method to ==

acf06f0

Changed back to isclose()

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Added todo list

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Merge branch 'Pyomo:main' into adding_eigen_values

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imported _SMALL_TOLERANCE_IMG from doe.py and used it in the `com…

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…pute_FIM_metrics` function.

Deleted comment "Alex said..."

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added 1e-6 as the _SMALL_TOLERANCE_IMG

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Deleted the figures that was generated by runnig the example

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adding unittest

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Merge branch 'Pyomo:main' into adding_eigen_values

39f26e6

to test doe , added the "doe_test_example.py" script, which returns a…

e9e83b6

… doe object that uses the "reactor_experiment" example in doe directory. Also added the png files to gitignore that are stored when "reactor_example.py" is run.

The test_example file is not required. It is deleted. in `test_doe_FI…

7064966

…M_metrics.py` instead of importing idaes, only the solvers are imported.

Merge branch 'Pyomo:main' into adding_eigen_values

a475ada

Coding with Alex about compute_FIM_metrics funciton.

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Merge branch 'adding_eigen_values' of github.com:smondal13/pyomo into…

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… adding_eigen_values

Changed the test file to test the new function and added logging for …

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…_compute_FIM_metric funciton in doe

added working test code for _compute_FIM_metric function and _check_F…

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…IM() staticmethod of DesignOfExperiments class

Splitted the test files into 2 separate files. Commented out the code…

e1842cf

… in compute_FIM_full_factorial that is ready to be deleted.

Deleted TODO: "make static method", and the chunk of code in `compute…

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…_FIM_full_factorial()` which was replaced by function call `_compute_FIM_metrics()`

Added Returns in the compute_FIM_full_factorial() docstring. Thou…

ec2a361

…ght that will be helpful for the user to understand the method.

smondal13 added 2 commits June 23, 2025 10:20

Merge branch 'Pyomo:main' into sensitivity-initialization

66cdd0c

updated comments

d75e667

blnicho and others added 2 commits June 23, 2025 11:27

Merge branch 'main' into adding_eigen_values

9abcb59

Merge branch 'Pyomo:main' into adding_eigen_values

6fea37f

adowling2 reviewed Jun 24, 2025

View reviewed changes

smondal13 added 7 commits June 24, 2025 14:40

Added argument checking for generate zigzag pattern.

e5b2e73

Also added test for patter generator

removed idaes solver import

a035962

Merge branch 'main' into adding_eigen_values

2628007

changed the name of the pattern generator

13848fa

Merge branch 'adding_eigen_values' into sensitivity-initialization

bd53282

Merge branch 'Pyomo:main' into sensitivity-initialization

e40c6bc

Merge branch 'sensitivity-initialization' of github.com:smondal13/pyo…

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…mo into sensitivity-initialization

smondal13 changed the title ~~Sensitivity initialization in Pyomo. DoE~~ Pyomo. DoE: Sensitivity initialization Jun 25, 2025

smondal13 and others added 3 commits June 27, 2025 10:38

Changed the name of the grid sampling function and deleted the utils_…

0c87484

…updated.py file

Add utility to utils.py

222b396

Ran black to update formatting

81a595f

sscini moved this to Todo in ParmEst & Pyomo.DoE Development Jun 27, 2025

sscini added this to ParmEst & Pyomo.DoE Development Jun 27, 2025

sscini moved this from Todo to Development in ParmEst & Pyomo.DoE Development Jun 27, 2025

sscini mentioned this pull request Jun 27, 2025

Add update_model utility to utils.py for updating suffix values in Pyomo.DoE #3650

Open

smondal13 added 5 commits June 27, 2025 16:04

Merge remote-tracking branch 'sscini/add-update-model-utility' into s…

7cdba5b

…ensitivity-initialization

added rel_change and abs_change for change in design

6db9e66

added update_suffix function in compute the sensitivity

f12d908

working code. added design vals and also changed the settings of pd d…

fda812e

…f. The code is run by using a simple model.

Merge branch 'Pyomo:main' into sensitivity-initialization

ccfca8c

smondal13 and others added 2 commits July 1, 2025 16:00

changed some minor comments and docstrings

043e7de

updated with sscini's utils.py.

33e1bd0

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Pyomo. DoE: Sensitivity initialization #3639

Pyomo. DoE: Sensitivity initialization #3639

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		@@ -0,0 +1,267 @@
		# ___________________________________________________________________________

		@@ -1617,6 +1628,221 @@ def compute_FIM_full_factorial(

		return self.fim_factorial_results

		def compute_FIM_factorial(

Pyomo. DoE: Sensitivity initialization #3639

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smondal13 commented Jun 23, 2025 • edited Loading Uh oh! There was an error while loading. Please reload this page.

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Fixes # .

Summary/Motivation:

Changes proposed in this PR:

Legal Acknowledgement

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smondal13 commented Jun 23, 2025

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