Customizing NeuralNet

Apart from the NeuralNet base class, we provide NeuralNetClassifier, NeuralNetBinaryClassifier, and NeuralNetRegressor for typical classification, binary classification, and regressions tasks. They should work as drop-in replacements for sklearn classifiers and regressors.

The NeuralNet class is a little less opinionated about the incoming data, e.g. it does not determine a loss function by default. Therefore, if you want to write your own subclass for a special use case, you would typically subclass from NeuralNet. The predict() method returns the same output as predict_proba() by default, which is the module output (or the first module output, in case it returns multiple values).

NeuralNet and its subclasses are already very flexible as they are and should cover many use cases by adjusting the provided parameters or by using callbacks. However, this may not always be sufficient for your use cases. If you thus find yourself wanting to customize NeuralNet, please follow the guidelines in this section.

Methods starting with get_*

The net provides a few get_* methods, most notably get_loss(), get_dataset(), and get_iterator(). The intent of these methods should be pretty self-explanatory, and if you are still not quite sure, consult their documentations. In general, these methods are fairly safe to override as long as you make sure to conform to the same signature as the original.

A short example should serve to illustrate this. get_loss() is called when the loss is determined. Below we show an example of overriding get_loss() to add L1 regularization to our total loss:

class RegularizedNet(NeuralNet):
    def __init__(self, *args, lambda1=0.01, **kwargs):
        super().__init__(*args, **kwargs)
        self.lambda1 = lambda1

    def get_loss(self, y_pred, y_true, X=None, training=False):
        loss = super().get_loss(y_pred, y_true, X=X, training=training)
        loss += self.lambda1 * sum([w.abs().sum() for w in self.module_.parameters()])
        return loss


This example also regularizes the biases, which you typically don’t need to do.

It is often a good idea to call super of the method you override, to make sure that everything that needs to happen inside that method does happen. If you don’t, you should make sure to take care of everything that needs to happen by following the original implementation.

Training and validation

If you would like to customize training and validation, there are several possibilities. Below are the methods that you most likely want to customize:

The method train_step_single() performs a single training step. It accepts the current batch of data as input (as well as the fit_params) and should return a dictionary containing the loss and the prediction y_pred. E.g. you should override this if your dataset returns some non-standard data that needs custom handling, and/or if your module has to be called in a very specific way. If you want to, you can still make use of infer() and get_loss() but it’s not strictly necessary. Don’t call the optimizer in this method, this is handled by the next method.

The method train_step() defines the complete training procedure performed for each batch. It accepts the same arguments as train_step_single() but it differs in that it defines the training closure passed to the optimizer, which for instance could be called more than once (e.g. in case of L-BFGS). You might override this if you deal with non-standard training procedures, as e.g. gradient accumulation.

The method validation_step() is responsible for calculating the prediction and loss on the validation data (remember that skorch uses an internal validation set for reporting, early stopping, etc.). Similar to train_step_single(), it receives the batch and fit_params as input and should return a dictionary containing loss and y_pred. Most likely, when you need to customize train_step_single(), you’ll need to customize validation_step() accordingly.

Finally, the method evaluation_step() is called to you use the net for inference, e.g. when calling forward() or predict(). You may want to modify this if, e.g., you want your model to behave differently during training and during prediction.

You should also be aware that some methods are better left untouched. E.g., in most cases, the following methods should not be overridden:

The reason why these methods should stay untouched is because they perform some book keeping, like making sure that callbacks are handled or writing logs to the history. If you do need to override these, make sure that you perform the same book keeping as the original methods.

Initialization and custom modules

The method initialize() is responsible for initializing all the components needed by the net, e.g. the module and the optimizer. For this, it calls specific initialization methods, such as initialize_module() and initialize_optimizer(). If you’d like to customize the initialization behavior, you should override the corresponding methods. Following sklearn conventions, the created components should be set as an attribute with a trailing underscore as the name, e.g. module_ for the initialized module.

A possible modification you may want to make is to add more modules, criteria, and optimizers to your net. This is possible in skorch by following the guidelines below. If you do this, your custom modules and optimizers will be treated as “first class citizens” in skorch land. This means:

  1. The parameters of your custom modules are automatically passed to the optimizer (but you can modify this behavior).

  2. skorch takes care of moving your modules to the correct device.

  3. skorch takes care of setting the training/eval mode correctly.

  4. When a module needs to be re-initialized because set_params was called, all modules and optimizers that may depend on it are also re-initialized. This is for instance important for the optimizer, which must know about the parameters of the newly initialized module.

  5. You can pass arguments to the custom modules and optimizers using the now familiar double-underscore notation. E.g., you can initialize your net like this:

net = MyNet(

), y)

A word about the distinction between modules and criteria made by skorch: Typically, criteria are also just subclasses of PyTorch Module. As such, skorch moves them to CUDA if that is the indicated device and will even pass parameters of criteria to the optimizers, if there are any. This can be useful when e.g. training GANs, where you might implement the discriminator as the criterion (and the generator as the module).

A difference between module and criterion is that the output of modules are used for generating the predictions and are thus returned by predict() etc. In contrast, the output of the criterion is used for calculating the loss and should therefore be a scalar.

skorch assumes that criteria may depend on the modules. Therefore, if a module is re-initialized, all criteria are also re-initialized, but not vice-versa. On top of that, the optimizer is re-initialized when either modules or criteria are changed.

So after all this talk, what are the aforementioned guidelines to add your own modules, criteria, and optimizers? You have to follow these rules:

  1. Initialize them during their respective initialize_ methods, e.g. modules should be set inside initialize_module().

  2. If they have learnable parameters, they should be instances of Module. Optimizers should be instances of Optimizer.

  3. Their names should end on an underscore. This is true for all attributes that are created during initialize and distinguishes them from arguments passed to __init__. So a name for a custom module could be mymodule_.

  4. Inside the initialization method, use (or, if dealing with an optimizer, to retrieve the arguments for the constructor of the instance.

Here is an example of how this could look like in practice:

class MyNet(NeuralNet):
    def initialize_module(self):

        # add an additional module called 'module2_'
        params = self.get_params_for('module2')
        self.module2_ = Module2(**params)
        return self

    def initialize_criterion(self):

        # add an additional criterion called 'other_criterion_'
        params = self.get_params_for('other_criterion')
        self.other_criterion_ = nn.BCELoss(**params)
        return self

    def initialize_optimizer(self):
        # first initialize the normal optimizer
        named_params = self.module_.named_parameters()
        args, kwargs = self.get_params_for_optimizer('optimizer', named_params)
        self.optimizer_ = self.optimizer(*args, **kwargs)

        # next add an another optimizer called 'optimizer2_' that is
        # only responsible for training 'module2_'
        named_params = self.module2_.named_parameters()
        args, kwargs = self.get_params_for_optimizer('optimizer2', named_params)
        self.optimizer2_ = torch.optim.SGD(*args, **kwargs)
        return self

    ...  # additional changes

net = MyNet(
), y)

# set_params works
net.partial_fit(X, y)

# grid search et al. works
search = GridSearchCV(net, {'module2__num_units': [10, 50, 100]}, ...), y)

In this example, a new criterion, a new module, and a new optimizer were added. Of course, additional changes should be made to the net so that those new components are actually being used for something, but this example should illustrate how to start. Since the rules outlined above are being followed, we can use grid search on our customly defined components.


In the example above, the parameters of module_ are trained by optimzer_ and the parameters of module2_ are trained by optimizer2_. To conveniently obtain the parameters of all modules, call the method get_all_learnable_params().