Feature/shap utils #391
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Feature/shap utils #391
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…rocedural approach.
…rimental searchspace representation.
…d plotting methods.
Alex6022
requested review from
Scienfitz,
AdrianSosic and
AVHopp
as code owners
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Dear @Scienfitz and @AdrianSosic,
As you previously offered in PR #335, I have taken a shot at integrating SHAP analysis amongst other explainers provided by the SHAP package. Similar to the Polars integration, it is provided as an optional dependency. As suggested, I have included tests, ensured it works with hybrid spaces and molecular encodings, implemented it as another utility and decoupled the computation and plotting methods. It also uses the exposed surrogate implemented in PR #355.
The Explanation object provided by the SHAP package can be created through
shap_kern = explanation(campaign)This object can then be passed to the plotting functions wrapped from the SHAP package:
plot_beeswarm(shap_kern)Additionally, this implementation allows users to selected whether to use the computational or experimental representation of the search space. E.g., while the experimental representation can give a good overview of the important parameters:
, the computational representation can give more advanced users the option to understand which encodings specifically predict the target:
Please let me know if you have any further input for improving this. Looking forward to it!