<p dir="auto">Right now I'm using GridSearchCV to determine the optimal classifier parameters for a binary classification problem. I'm using the Matthews correlation coefficient as the scorer for GridSearchCV. However, I also need to know the average precision and recall of the best classifier (as determined by the Matthews correlation coefficient) on the validation data.</p>
<p dir="auto">Given the way that GridSearchCV works, after calling it I have to make two calls to cross_validation.cross_val_score to get the precision and recall. Under the hood this involves repeating the same time-consuming fitting of my validation data 3 times over - once in GridSearchCV, and then in each cross_val_score call. It's true that by rolling my own cross-validation code I could reduce this duplication to a factor of 2 (rather than 3), but fundamentally I should be able to get this information from GridSearchCV. Perhaps its initializer should take a parameter named something like <code class="notranslate">report_scorers</code> that would take a list of scoring functions, and instances could have a corresponding list attribute <code class="notranslate">report_scores_</code> that the average values would be dumped into?</p>
<p dir="auto"><code class="notranslate">Scorer</code> objects currently provide an interface that returns a scalar score given an estimator and test data. This is necessary for <code class="notranslate">*SearchCV</code> to calculate a mean score across folds, and determine the best score among parameters.</p>
<p dir="auto">This is very hampering in terms of the diagnostic information available from a cross-fold validation or parameter exploration, which one can see by comparing to the catalogue of <code class="notranslate">metrics</code> that includes: precision and recall with F-score; scores for each of multiple classes as well as an aggregate; and error distributions (i.e. PR-curve or confusion matrix). <a class="user-mention notranslate" data-hovercard-type="user" data-hovercard-url="/users/solomonm/hovercard" data-octo-click="hovercard-link-click" data-octo-dimensions="link_type:self" href="https://github.com/solomonm">@solomonm</a> (<a class="issue-link js-issue-link" data-error-text="Failed to load title" data-id="12773836" data-permission-text="Title is private" data-url="https://github.com/scikit-learn/scikit-learn/issues/1837" data-hovercard-type="issue" data-hovercard-url="/scikit-learn/scikit-learn/issues/1837/hovercard" href="https://github.com/scikit-learn/scikit-learn/issues/1837">#1837</a>) and I (ML, an implementation within <a class="issue-link js-issue-link" data-error-text="Failed to load title" data-id="11954190" data-permission-text="Title is private" data-url="https://github.com/scikit-learn/scikit-learn/issues/1768" data-hovercard-type="pull_request" data-hovercard-url="/scikit-learn/scikit-learn/pull/1768/hovercard" href="https://github.com/scikit-learn/scikit-learn/pull/1768">#1768</a>) have independently sought Precision and Recall to be returned from cross-validation routines when F1 is used as the cross-validation objective; <a class="user-mention notranslate" data-hovercard-type="user" data-hovercard-url="/users/eickenberg/hovercard" data-octo-click="hovercard-link-click" data-octo-dimensions="link_type:self" href="https://github.com/eickenberg">@eickenberg</a> on <a class="issue-link js-issue-link" data-error-text="Failed to load title" data-id="8452341" data-permission-text="Title is private" data-url="https://github.com/scikit-learn/scikit-learn/issues/1381" data-hovercard-type="pull_request" data-hovercard-url="/scikit-learn/scikit-learn/pull/1381/hovercard" href="https://github.com/scikit-learn/scikit-learn/pull/1381#commitcomment-2607318">#1381 (comment)</a> posed a concern regarding array of scores corresponding to multiple targets.</p>
<p dir="auto">I thought it deserved an Issue of its own to solidify the argument and its solution.</p>
<p dir="auto">Some design options:</p>
<ol dir="auto">
<li>Allow multiple scorers to be provided to <code class="notranslate">cross_val_score</code> or <code class="notranslate">*SearchCV</code> (henceforth <code class="notranslate">CVEvaluator</code>), with one specified as the objective. But since the <code class="notranslate">Scorer</code> generally calls <code class="notranslate">estimator.{predict,decision_function,predict_proba}</code>, each scorer would repeat this work.</li>
<li>Separate the objective and non-objective metrics as parameters to <code class="notranslate">CVEvaluator</code>: the <code class="notranslate">scoring</code> parameter remains as it is and a <code class="notranslate">diagnostics</code> parameter provides a callable with similar (same?) arguments as <code class="notranslate">Scorer</code>, but returning a dict. This means that the prediction work is repeated but not necessarily as many times as there are metrics. This diagnostics callable is more flexible and perhaps could be passed the training data as well as the test data.</li>
<li>Continue to use the <code class="notranslate">scoring</code> parameter, but allow the <code class="notranslate">Scorer</code> to return a dict with a special key for the objective score. This would need to be handled by the caller. For backwards compatibility, no existing scorers would change their behaviour of returning a float. This ensures no repeated prediction work.</li>
<li>Add an additional method to the <code class="notranslate">Scorer</code> interface that generates a set of named outputs (as with <code class="notranslate">calc_names</code> proposed in <a class="issue-link js-issue-link" data-error-text="Failed to load title" data-id="12773836" data-permission-text="Title is private" data-url="https://github.com/scikit-learn/scikit-learn/issues/1837" data-hovercard-type="issue" data-hovercard-url="/scikit-learn/scikit-learn/issues/1837/hovercard" href="https://github.com/scikit-learn/scikit-learn/issues/1837">#1837</a>), again with a special key for the objective score. This allows users to continue using <code class="notranslate">scoring='f1'</code> but get back precision and recall for free.</li>
</ol>
<p dir="auto">Note that 3. and 4. potentially allow for any set of metrics to be composed into a scorer without redundant prediction work (and 1. allows composition with highly redundant prediction work).</p>
<p dir="auto">Comments, critiques and suggestions are very welcome.</p>