@@ -10,8 +10,7 @@ In what follows, we show results for the campaign studied in the
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[full lookup example](./../../examples/Backtesting/full_lookup), which aims at
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maximizing the yield of a chemical reaction and involves three substance parameters and
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two discrete numerical parameters. We randomly sample 100 measurements from the
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- lookup table and add them to the campaign, providing a basis for creating a
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- [`SHAPInsight`](baybe.insights.shap.SHAPInsight).
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+ lookup table and add them to the campaign, providing a basis for creating an insight.
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```
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## Parameter Importance via SHAP
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```
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### Basic Usage
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- [ ` SHAPInsight ` ] ( baybe.insights.shap.SHAPInsight ) can be obtained in several ways:
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+ A [ ` SHAPInsight ` ] ( baybe.insights.shap.SHAPInsight ) can be obtained in several ways:
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- From a [ ` Campaign ` ] ( baybe.campaign.Campaign ) via
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[ ` from_campaign ` ] ( baybe.insights.shap.SHAPInsight.from_campaign ) :
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~~~ python
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automatically extracts the ` measurements ` from the ` campaign ` object).
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### Plots
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- After creating the insight, various methods are available to visualize the results.
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+ After creating the insight, various methods are available to visualize the results via
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+ the [ .plot] ( baybe.insights.shap.SHAPInsight.plot )
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+ interface, please refer to [ available SHAP plots] ( baybe.insights.shap.SHAP_PLOTS ) .
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+
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~~~ python
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insight.plot(" bar" )
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~~~
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This result agrees well with the chemical intuition that ligands are the most important
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reactants to activate the conversion, resulting in higher yields.
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- A subset of SHAP plots is available via the [ .plot] ( baybe.insights.shap.SHAPInsight.plot )
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- interface, please refer to [ available SHAP plots] ( baybe.insights.shap.SHAP_PLOTS ) .
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-
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Such plots can also be created for data sets other than the background data that
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was used to generate the insight. If this is desired, pass your data frame as second
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argument:
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A feature importance study can still be performed by looking at the computational
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representation of the data points, activated by the ` use_comp_rep ` flag. Since all
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- entries in this representation are numeric by default , there are no limitations on the
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- explainer type used. A study of the computational representation might also be useful
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- if a deeper analysis of descriptors used is of interest to the user. In general, for
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- each non-numerical parameter in the experimental representation, there will be several
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- descriptors the computational representation:
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+ entries in this representation are numeric by construction , there are no limitations on
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+ the explainer type used. A study of the computational representation might also be
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+ useful if a deeper analysis of descriptors used is of interest to the user. In general,
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+ for each non-numerical parameter in the experimental representation, there will be
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+ several descriptors the computational representation:
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~~~ python
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insight = SHAPInsight.from_campaign(campaign, use_comp_rep = True )
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insight.plot(" bar" )
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