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Bayesian Optimization and Design of Experiments
This PR changes the behavior of `NumericalTarget` in `MIN` mode in that the minimization is lo longer implement by negating the computational representation of the target but placing an objective...
This PR adds code to sort the user-provided values before storing them as attributes in discrete parameters (see also #336). If unsorted, this can cause problems with reproducibility in the...
Adds a `py.typed` file to make your package work with type checkers on the user side. Before: After:
This PR introduces the multi-version documentation. The logic is the following: - A new branch `gh-pages` was created. On this branch, the actual documentation is hosted. For each version of...
This is an important step towards enabling asynchronous workflows, by allowing users to identify `pending_measurements` Added: - `.recommend` from `Recommender` and `Campaign` gets a new argument `pending_measurements` - For any...
Working on the `0.10.0` release, it was noticed that the optimization results can depend on the order of substances provided by the user if a `SubstanceParameter` is involved. While the...
This PR fixes the local doc building workflow by including `linkcheck` in the default call. The `-l` option was repurposed and can now be used to explicitly avoid the linkcheck...
This PR adds a lockfile created `uv`'s experimental `uv pip compile --universal` mechanism for creating platform-agnostic dependency specifications. The purpose of this is to ensure that our doc generation stays...
Fixes #171 using the new 3-argument converters available in `attrs==0.24.1`.
Introduced SHAP (SHapley Additive exPlanations) analysis of the surrogate model to analyze the feature importance of finished campaigns. This is especially interesting in combination with the molecular encodings that are...
