Move grid search illustration to first GridSearchCV notebook

python_scripts/parameter_tuning_grid_search.py

@@ -118,9 +118,15 @@
 # scikit-learn class that implements a very similar logic with less repetitive
 # code.
 #
-# Let's see how to use the `GridSearchCV` estimator for doing such search. Since
-# the grid-search is costly, we only explore the combination learning-rate and
-# the maximum number of nodes.
+# The `GridSearchCV` estimator takes a `param_grid` parameter which defines all
+# hyperparameters and their associated values. The grid-search is in charge of
+# creating all possible combinations and testing them.
+#
+# The number of combinations are equal to the product of the number of values to
+# explore for each parameter. Thus, adding new parameters with their associated
+# values to be explored rapidly becomes computationally expensive. Because of
+# that, here we only explore the combination learning-rate and the maximum
+# number of nodes for a total of 4 x 3 = 12 combinations.
 
 # %%
 # %%time
@@ -134,53 +140,60 @@
 model_grid_search.fit(data_train, target_train)
 
 # %% [markdown]
-# Finally, we check the accuracy of our model using the test set.
+# You can access the best combination of hyperparameters found by the grid
+# search with the `best_params_` attribute.
 
 # %%
-accuracy = model_grid_search.score(data_test, target_test)
-print(
-    f"The test accuracy score of the grid-searched pipeline is: {accuracy:.2f}"
-)
-
-# %% [markdown]
-# ```{warning}
-# Be aware that the evaluation should normally be performed through
-# cross-validation by providing `model_grid_search` as a model to the
-# `cross_validate` function.
-#
-# Here, we used a single train-test split to to evaluate `model_grid_search`. In
-# a future notebook will go into more detail about nested cross-validation, when
-# you use cross-validation both for hyperparameter tuning and model evaluation.
-# ```
+print(f"The best set of parameters is: {model_grid_search.best_params_}")
 
-# %% [markdown]
-# The `GridSearchCV` estimator takes a `param_grid` parameter which defines all
-# hyperparameters and their associated values. The grid-search is in charge
-# of creating all possible combinations and test them.
-#
-# The number of combinations are equal to the product of the number of values to
-# explore for each parameter (e.g. in our example 4 x 3 combinations). Thus,
-# adding new parameters with their associated values to be explored become
-# rapidly computationally expensive.
-#
-# Once the grid-search is fitted, it can be used as any other predictor by
-# calling `predict` and `predict_proba`. Internally, it uses the model with the
+# %%
+# Once the grid-search is fitted, it can be used as any other estimator, i.e. it
+# has a `predict` and `score` methods. Internally, it uses the model with the
 # best parameters found during `fit`.
 #
-# Get predictions for the 5 first samples using the estimator with the best
-# parameters.
+# Let's get the predictions for the 5 first samples using the estimator with the
+# best parameters:
 
 # %%
 model_grid_search.predict(data_test.iloc[0:5])
 
 # %% [markdown]
-# You can know about these parameters by looking at the `best_params_`
-# attribute.
+# Finally, we check the accuracy of our model using the test set.
 
 # %%
-print(f"The best set of parameters is: {model_grid_search.best_params_}")
+accuracy = model_grid_search.score(data_test, target_test)
+print(
+    f"The test accuracy score of the grid-searched pipeline is: {accuracy:.2f}"
+)
 
 # %% [markdown]
+# In the code above, the selection of the best hyperparameters was done only on
+# the train set from the initial train-test split. Then, we evaluated the
+# generalization performance of our tuned model on the left out test set. This
+# can be shown schematically as follows
+#
+# ![Cross-validation tuning
+# diagram](../figures/cross_validation_train_test_diagram.png)
+#
+# ```{note}
+# This figure shows the particular case of **K-fold** cross-validation strategy
+# using `n_splits=5` to further split the train set coming from a train-test
+# split. For each cross-validation split, the procedure trains a model on all
+# the red samples, evaluates the score of a given set of hyperparameters on the
+# green samples. The best hyper-parameters are selected based on those
+# intermediate scores.
+#
+# Then a final model tuned with those hyper-parameters is fitted on the
+# concatenation of the red and green samples and evaluated on the blue samples.
+#
+# The green samples are sometimes called a **validation sets** to differentiate
+# them from the final test set in blue.
+# ```
+#
+# In a future notebook we will introduce the notion of nested cross-validation,
+# which is when you use cross-validation both for hyperparameter tuning and
+# model evaluation.
+#
 # The accuracy and the best parameters of the grid-searched pipeline are similar
 # to the ones we found in the previous exercise, where we searched the best
 # parameters "by hand" through a double for loop.

python_scripts/parameter_tuning_nested.py

@@ -190,33 +190,14 @@
 # of the grid-search procedure. This is often the case that models trained on a
 # larger number of samples tend to generalize better.
 #
-# In the code above, the selection of the best hyperparameters was done only on
-# the train set from the initial train-test split. Then, we evaluated the
-# generalization performance of our tuned model on the left out test set. This
-# can be shown schematically as follows
-#
-# ![Cross-validation tuning
-# diagram](../figures/cross_validation_train_test_diagram.png)
-#
-# ```{note}
-# This figure shows the particular case of **K-fold** cross-validation
-# strategy using `n_splits=5` to further split the train set coming from a
-# train-test split.
-# For each cross-validation split, the procedure trains a model on all the red
-# samples, evaluates the score of a given set of hyperparameters on the green
-# samples. The best hyper-parameters are selected based on those intermediate
-# scores.
-#
-# Then a final model tuned with those hyper-parameters is fitted on the
-# concatenation of the red and green samples and evaluated on the blue samples.
-#
-# The green samples are sometimes called a **validation sets** to differentiate
-# them from the final test set in blue.
-# ```
+# In the code above, as in some previous notebooks, the selection of the best
+# hyperparameters was done only on the train set from the initial train-test
+# split. Then, we evaluated the generalization performance of our tuned model on
+# the left out test set.
 #
 # However, this evaluation only provides us a single point estimate of the
-# generalization performance. As recall at the beginning of this notebook, it is
-# beneficial to have a rough idea of the uncertainty of our estimated
+# generalization performance. As recalled at the beginning of this notebook, it
+# is beneficial to have a rough idea of the uncertainty of our estimated
 # generalization performance. Therefore, we should instead use an additional
 # cross-validation for this evaluation.
 #