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
Correlation matrix computation functionality will be helpful in computing correlation among the parameters

Changes proposed in this PR:

Added a new method compute_FIM_factorial() in Pyomo.DoE for sensitivity initialization
Added snake_traversal_grid_sampling() and compute_correlation_matrix() in utils.py

Legal Acknowledgement

By contributing to this software project, I have read the contribution guide and agree to the following terms and conditions for my contribution:

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.

…pected. Now, I need to add cases when some of the design variables are not changed.

…mo into sensitivity-initialization

… use compute_FIM_metrics() method. Added both the nested for loop and change_one_design_at_a_time argument to compute_FIM_factorial() in doe.py. Everything is working fine.

…gn_values` does not need to be in the same order as the `experiment_inputs` as long as the key matches, we are good. Also, if we don't want to change a design variable, just not passing it as a key in the `design_values` dictionary will do the trick. Tested with the `reactor_example.py`

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, @blnicho This PR is ready for design review.
Note: No need to check update_model_from_suffix() in doe/utils.py. That is from merging PR #3650 into this PR.

…ation

…mo into sensitivity-initialization

added a new correlation matrix computation in doe/utils.py, added TODOs.

…statement

… return statement" This reverts commit a063c33.

…n return statement" This reverts commit 9af160d.

smondal13 added 9 commits June 16, 2025 16:29

added zigzag in utils and compute fim in doe.py

a4a1ade

Merge branch 'Pyomo:main' into sensitivity-initialization

58c3663

The compute_FIM_factorial() using zigzag pattern is now working as ex…

26f8cd3

…pected. Now, I need to add cases when some of the design variables are not changed.

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

4dab155

…mo into sensitivity-initialization

Added utils.py as utils_updated.py from adding_eigen_values branch to…

55bfeae

… use compute_FIM_metrics() method. Added both the nested for loop and change_one_design_at_a_time argument to compute_FIM_factorial() in doe.py. Everything is working fine.

Changed documentation and improved the error message

0eb9791

Merge branch 'Pyomo:main' into sensitivity-initialization

66cdd0c

updated comments

d75e667

adowling2 reviewed Jun 24, 2025

View reviewed changes

smondal13 added 5 commits June 24, 2025 14:40

Added argument checking for generate zigzag pattern.

e5b2e73

Also added test for patter generator

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…

75acdd2

…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

smondal13 marked this pull request as ready for review July 7, 2025 13:26

smondal13 moved this from Development to Ready for design review in ParmEst & Pyomo.DoE Development Jul 7, 2025

smondal13 added 9 commits July 7, 2025 09:39

Merge branch 'main' into sensitivity-initialization

c95f41d

Merge remote-tracking branch 'origin/main' into sensitivity-initializ…

e9e878d

…ation

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

caf6bae

…mo into sensitivity-initialization

Merge branch 'Pyomo:main' into sensitivity-initialization

dd1fdcd

added new func and changed test files

553ab82

added a new correlation matrix computation in doe/utils.py, added TODOs.

changed if statement to ternary operator and minor changes in return …

a063c33

…statement

Revert "changed if statement to ternary operator and minor changes in…

9af160d

… return statement" This reverts commit a063c33.

Reapply "changed if statement to ternary operator and minor changes i…

1f849a0

…n return statement" This reverts commit 9af160d.

deleted test_solve

da91f2f

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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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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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