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Rework Reaction_Optimization notebook #8

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Merged
AVHopp merged 9 commits into from
Feb 9, 2026
Merged

Rework Reaction_Optimization notebook #8

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bf35b32
Update Reaction_Optimization notebook
AVHopp Feb 2, 2026
24fdb43
Fix typo in `chmical`
AVHopp Feb 2, 2026
066091f
Remove additional space
AVHopp Feb 2, 2026
5674b20
Include section on chemical encodings
AVHopp Feb 9, 2026
d7aedd1
Add jupyter notebook version
AVHopp Feb 9, 2026
a42c244
Update CHANGELOG
AVHopp Feb 9, 2026
1925207
Clean notebook output
AVHopp Feb 9, 2026
0b26257
Fix typos
AVHopp Feb 9, 2026
1c217eb
Use values from data instead of hardcoding
AVHopp Feb 9, 2026
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6 changes: 5 additions & 1 deletion CHANGELOG.md
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Expand Up @@ -7,11 +7,15 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0
## Unreleased
### Added
- Notebook on transfer learning
- Notebook on chemical encodings
- ~~Notebook on chemical encodings~~ See **Removed**
- CODEOWNERS file
- Notebook on reaction optimization
- CI tests for execution of notebooks and changes in CHANGELOG
- Basic description and infrastructure
- Jupyter notebook version of the reaction optimization notebook

### Changed
- Update from BayBE version 0.13.0 to 0.14.2

### Removed
- Notebook on chemical encodings was merged with notebook on reaction optimization
253 changes: 0 additions & 253 deletions notebooks/Chemical_Encodings.py
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