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Rework Transfer_learning notebook#10

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AVHopp merged 9 commits intomainfrom
notebook/rework_transfer_learning
Feb 10, 2026
Merged

Rework Transfer_learning notebook#10
AVHopp merged 9 commits intomainfrom
notebook/rework_transfer_learning

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@AVHopp AVHopp commented Feb 2, 2026

This PR reworks the Transfer_Learning notebook.

Due to the long time necessary to get nice results for transfer learning, this notebook now uses a pre-computed image to demonstrate the effect.

It is based on #7 which should hence be merged first.

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Pull request overview

This PR updates the Transfer_Learning notebook to use a pre-computed image for demonstrating transfer learning effects, since achieving meaningful results requires extensive computation time. The changes include upgrading from BayBE version 0.13.0 to 0.14.2 and restructuring the notebook to focus on demonstrating the API rather than running full simulations.

Changes:

  • Upgraded all notebooks from BayBE 0.13.0 to 0.14.2 and marimo 0.13.0 to 0.19.7
  • Reworked the Transfer_Learning notebook to include a pre-computed results image and improved explanatory content
  • Removed example-specific requirements files, consolidating dependencies into a single requirements.txt

Reviewed changes

Copilot reviewed 8 out of 11 changed files in this pull request and generated 4 comments.

Show a summary per file
File Description
notebooks/Transfer_Learning.py Major rework: added pre-computed image display, restructured content flow, updated version references, and improved explanatory text about transfer learning analysis
notebooks/Reaction_Optimization.py Updated version numbers and documentation links from 0.13.0 to 0.14.2, removed mode="MAX" parameter from targets
notebooks/Chemical_Encodings.py Updated version numbers and documentation links, removed installation instructions, fixed typo in markdown
additional_requirements/Transfer_Learning_requirements.txt Deleted file as dependencies are now consolidated
additional_requirements/Chemical_Encodings_requirements.txt Deleted file as dependencies are now consolidated
README.md Updated Python version from 3.10 to 3.13, revised installation instructions, clarified note about repository updates
CHANGELOG.md Added entry documenting update from BayBE 0.13.0 to 0.14.2
.github/workflows/ci.yml Removed logic for installing example-specific requirements files

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@AVHopp AVHopp force-pushed the notebook/rework_transfer_learning branch 7 times, most recently from b1135a6 to 05ecb83 Compare February 9, 2026 13:36
@AVHopp AVHopp force-pushed the notebook/rework_transfer_learning branch from 90012e7 to c9f9f69 Compare February 9, 2026 13:49
@AVHopp AVHopp merged commit 12f359c into main Feb 10, 2026
3 checks passed
@AVHopp AVHopp deleted the notebook/rework_transfer_learning branch February 23, 2026 10:53
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2 participants