6.3. Preprocessing data¶

6.3.1. Standardization, or mean removal and variance scaling¶

Standardization of datasets is a common requirement for many machine learning estimators implemented in scikit-learn; they might behave badly if the individual features do not more or less look like standard normally distributed data: Gaussian with zero mean and unit variance.

In practice we often ignore the shape of the distribution and just transform the data to center it by removing the mean value of each feature, then scale it by dividing non-constant features by their standard deviation.

For instance, many elements used in the objective function of a learning algorithm (such as the RBF kernel of Support Vector Machines or the l1 and l2 regularizers of linear models) assume that all features are centered around zero and have variance in the same order. If a feature has a variance that is orders of magnitude larger than others, it might dominate the objective function and make the estimator unable to learn from other features correctly as expected.

The function scale provides a quick and easy way to perform this operation on a single array-like dataset:

>>> from sklearn import preprocessing
>>> import numpy as np
>>> X_train = np.array([[ 1., -1.,  2.],
...                     [ 2.,  0.,  0.],
...                     [ 0.,  1., -1.]])
>>> X_scaled = preprocessing.scale(X_train)

>>> X_scaled
array([[ 0.  ..., -1.22...,  1.33...],
       [ 1.22...,  0.  ..., -0.26...],
       [-1.22...,  1.22..., -1.06...]])

Scaled data has zero mean and unit variance:

>>> X_scaled.mean(axis=0)
array([0., 0., 0.])

>>> X_scaled.std(axis=0)
array([1., 1., 1.])

The preprocessing module further provides a utility class StandardScaler that implements the Transformer API to compute the mean and standard deviation on a training set so as to be able to later reapply the same transformation on the testing set. This class is hence suitable for use in the early steps of a sklearn.pipeline.Pipeline:

>>> scaler = preprocessing.StandardScaler().fit(X_train)
>>> scaler
StandardScaler()

>>> scaler.mean_
array([1. ..., 0. ..., 0.33...])

>>> scaler.scale_
array([0.81..., 0.81..., 1.24...])

>>> scaler.transform(X_train)
array([[ 0.  ..., -1.22...,  1.33...],
       [ 1.22...,  0.  ..., -0.26...],
       [-1.22...,  1.22..., -1.06...]])

The scaler instance can then be used on new data to transform it the same way it did on the training set:

>>> X_test = [[-1., 1., 0.]]
>>> scaler.transform(X_test)
array([[-2.44...,  1.22..., -0.26...]])

It is possible to disable either centering or scaling by either passing with_mean=False or with_std=False to the constructor of StandardScaler.

>>> X_train = np.array([[ 1., -1.,  2.],
...                     [ 2.,  0.,  0.],
...                     [ 0.,  1., -1.]])
...
>>> min_max_scaler = preprocessing.MinMaxScaler()
>>> X_train_minmax = min_max_scaler.fit_transform(X_train)
>>> X_train_minmax
array([[0.5       , 0.        , 1.        ],
       [1.        , 0.5       , 0.33333333],
       [0.        , 1.        , 0.        ]])

>>> X_test = np.array([[-3., -1.,  4.]])
>>> X_test_minmax = min_max_scaler.transform(X_test)
>>> X_test_minmax
array([[-1.5       ,  0.        ,  1.66666667]])

>>> min_max_scaler.scale_
array([0.5       , 0.5       , 0.33...])

>>> min_max_scaler.min_
array([0.        , 0.5       , 0.33...])

X_std = (X - X.min(axis=0)) / (X.max(axis=0) - X.min(axis=0))

X_scaled = X_std * (max - min) + min

>>> X_train = np.array([[ 1., -1.,  2.],
...                     [ 2.,  0.,  0.],
...                     [ 0.,  1., -1.]])
...
>>> max_abs_scaler = preprocessing.MaxAbsScaler()
>>> X_train_maxabs = max_abs_scaler.fit_transform(X_train)
>>> X_train_maxabs
array([[ 0.5, -1. ,  1. ],
       [ 1. ,  0. ,  0. ],
       [ 0. ,  1. , -0.5]])
>>> X_test = np.array([[ -3., -1.,  4.]])
>>> X_test_maxabs = max_abs_scaler.transform(X_test)
>>> X_test_maxabs
array([[-1.5, -1. ,  2. ]])
>>> max_abs_scaler.scale_
array([2.,  1.,  2.])

6.3.2. Non-linear transformation¶

Two types of transformations are available: quantile transforms and power transforms. Both quantile and power transforms are based on monotonic transformations of the features and thus preserve the rank of the values along each feature.

Quantile transforms put all features into the same desired distribution based on the formula \(G^{-1}(F(X))\) where \(F\) is the cumulative distribution function of the feature and \(G^{-1}\) the quantile function of the desired output distribution \(G\). This formula is using the two following facts: (i) if \(X\) is a random variable with a continuous cumulative distribution function \(F\) then \(F(X)\) is uniformly distributed on \([0,1]\); (ii) if \(U\) is a random variable with uniform distribution on \([0,1]\) then \(G^{-1}(U)\) has distribution \(G\). By performing a rank transformation, a quantile transform smooths out unusual distributions and is less influenced by outliers than scaling methods. It does, however, distort correlations and distances within and across features.

Power transforms are a family of parametric transformations that aim to map data from any distribution to as close to a Gaussian distribution.

>>> from sklearn.datasets import load_iris
>>> from sklearn.model_selection import train_test_split
>>> X, y = load_iris(return_X_y=True)
>>> X_train, X_test, y_train, y_test = train_test_split(X, y, random_state=0)
>>> quantile_transformer = preprocessing.QuantileTransformer(random_state=0)
>>> X_train_trans = quantile_transformer.fit_transform(X_train)
>>> X_test_trans = quantile_transformer.transform(X_test)
>>> np.percentile(X_train[:, 0], [0, 25, 50, 75, 100]) 
array([ 4.3,  5.1,  5.8,  6.5,  7.9])

>>> np.percentile(X_train_trans[:, 0], [0, 25, 50, 75, 100])
... 
array([ 0.00... ,  0.24...,  0.49...,  0.73...,  0.99... ])

>>> np.percentile(X_test[:, 0], [0, 25, 50, 75, 100])
... 
array([ 4.4  ,  5.125,  5.75 ,  6.175,  7.3  ])
>>> np.percentile(X_test_trans[:, 0], [0, 25, 50, 75, 100])
... 
array([ 0.01...,  0.25...,  0.46...,  0.60... ,  0.94...])

6.3.2.2. Mapping to a Gaussian distribution¶

In many modeling scenarios, normality of the features in a dataset is desirable. Power transforms are a family of parametric, monotonic transformations that aim to map data from any distribution to as close to a Gaussian distribution as possible in order to stabilize variance and minimize skewness.

PowerTransformer currently provides two such power transformations, the Yeo-Johnson transform and the Box-Cox transform.

The Yeo-Johnson transform is given by:

\[\begin{split}x_i^{(\lambda)} = \begin{cases} [(x_i + 1)^\lambda - 1] / \lambda & \text{if } \lambda \neq 0, x_i \geq 0, \\[8pt] \ln{(x_i) + 1} & \text{if } \lambda = 0, x_i \geq 0 \\[8pt] -[(-x_i + 1)^{2 - \lambda} - 1] / (2 - \lambda) & \text{if } \lambda \neq 2, x_i < 0, \\[8pt] - \ln (- x_i + 1) & \text{if } \lambda = 2, x_i < 0 \end{cases}\end{split}\]

while the Box-Cox transform is given by:

\[\begin{split}x_i^{(\lambda)} = \begin{cases} \dfrac{x_i^\lambda - 1}{\lambda} & \text{if } \lambda \neq 0, \\[8pt] \ln{(x_i)} & \text{if } \lambda = 0, \end{cases}\end{split}\]

Box-Cox can only be applied to strictly positive data. In both methods, the transformation is parameterized by \(\lambda\), which is determined through maximum likelihood estimation. Here is an example of using Box-Cox to map samples drawn from a lognormal distribution to a normal distribution:

>>> pt = preprocessing.PowerTransformer(method='box-cox', standardize=False)
>>> X_lognormal = np.random.RandomState(616).lognormal(size=(3, 3))
>>> X_lognormal
array([[1.28..., 1.18..., 0.84...],
       [0.94..., 1.60..., 0.38...],
       [1.35..., 0.21..., 1.09...]])
>>> pt.fit_transform(X_lognormal)
array([[ 0.49...,  0.17..., -0.15...],
       [-0.05...,  0.58..., -0.57...],
       [ 0.69..., -0.84...,  0.10...]])

While the above example sets the standardize option to False, PowerTransformer will apply zero-mean, unit-variance normalization to the transformed output by default.

Below are examples of Box-Cox and Yeo-Johnson applied to various probability distributions. Note that when applied to certain distributions, the power transforms achieve very Gaussian-like results, but with others, they are ineffective. This highlights the importance of visualizing the data before and after transformation.

It is also possible to map data to a normal distribution using QuantileTransformer by setting output_distribution='normal'. Using the earlier example with the iris dataset:

>>> quantile_transformer = preprocessing.QuantileTransformer(
...     output_distribution='normal', random_state=0)
>>> X_trans = quantile_transformer.fit_transform(X)
>>> quantile_transformer.quantiles_
array([[4.3, 2. , 1. , 0.1],
       [4.4, 2.2, 1.1, 0.1],
       [4.4, 2.2, 1.2, 0.1],
       ...,
       [7.7, 4.1, 6.7, 2.5],
       [7.7, 4.2, 6.7, 2.5],
       [7.9, 4.4, 6.9, 2.5]])

Thus the median of the input becomes the mean of the output, centered at 0. The normal output is clipped so that the input’s minimum and maximum — corresponding to the 1e-7 and 1 - 1e-7 quantiles respectively — do not become infinite under the transformation.

6.3.3. Normalization¶

Normalization is the process of scaling individual samples to have unit norm. This process can be useful if you plan to use a quadratic form such as the dot-product or any other kernel to quantify the similarity of any pair of samples.

This assumption is the base of the Vector Space Model often used in text classification and clustering contexts.

The function normalize provides a quick and easy way to perform this operation on a single array-like dataset, either using the l1 or l2 norms:

>>> X = [[ 1., -1.,  2.],
...      [ 2.,  0.,  0.],
...      [ 0.,  1., -1.]]
>>> X_normalized = preprocessing.normalize(X, norm='l2')

>>> X_normalized
array([[ 0.40..., -0.40...,  0.81...],
       [ 1.  ...,  0.  ...,  0.  ...],
       [ 0.  ...,  0.70..., -0.70...]])

The preprocessing module further provides a utility class Normalizer that implements the same operation using the Transformer API (even though the fit method is useless in this case: the class is stateless as this operation treats samples independently).

This class is hence suitable for use in the early steps of a sklearn.pipeline.Pipeline:

>>> normalizer = preprocessing.Normalizer().fit(X)  # fit does nothing
>>> normalizer
Normalizer()

The normalizer instance can then be used on sample vectors as any transformer:

>>> normalizer.transform(X)
array([[ 0.40..., -0.40...,  0.81...],
       [ 1.  ...,  0.  ...,  0.  ...],
       [ 0.  ...,  0.70..., -0.70...]])

>>> normalizer.transform([[-1.,  1., 0.]])
array([[-0.70...,  0.70...,  0.  ...]])

Note: L2 normalization is also known as spatial sign preprocessing.

6.3.4. Encoding categorical features¶

Often features are not given as continuous values but categorical. For example a person could have features ["male", "female"], ["from Europe", "from US", "from Asia"], ["uses Firefox", "uses Chrome", "uses Safari", "uses Internet Explorer"]. Such features can be efficiently coded as integers, for instance ["male", "from US", "uses Internet Explorer"] could be expressed as [0, 1, 3] while ["female", "from Asia", "uses Chrome"] would be [1, 2, 1].

To convert categorical features to such integer codes, we can use the OrdinalEncoder. This estimator transforms each categorical feature to one new feature of integers (0 to n_categories - 1):

>>> enc = preprocessing.OrdinalEncoder()
>>> X = [['male', 'from US', 'uses Safari'], ['female', 'from Europe', 'uses Firefox']]
>>> enc.fit(X)
OrdinalEncoder()
>>> enc.transform([['female', 'from US', 'uses Safari']])
array([[0., 1., 1.]])

Such integer representation can, however, not be used directly with all scikit-learn estimators, as these expect continuous input, and would interpret the categories as being ordered, which is often not desired (i.e. the set of browsers was ordered arbitrarily).

Another possibility to convert categorical features to features that can be used with scikit-learn estimators is to use a one-of-K, also known as one-hot or dummy encoding. This type of encoding can be obtained with the OneHotEncoder, which transforms each categorical feature with n_categories possible values into n_categories binary features, with one of them 1, and all others 0.

Continuing the example above:

>>> enc = preprocessing.OneHotEncoder()
>>> X = [['male', 'from US', 'uses Safari'], ['female', 'from Europe', 'uses Firefox']]
>>> enc.fit(X)
OneHotEncoder()
>>> enc.transform([['female', 'from US', 'uses Safari'],
...                ['male', 'from Europe', 'uses Safari']]).toarray()
array([[1., 0., 0., 1., 0., 1.],
       [0., 1., 1., 0., 0., 1.]])

By default, the values each feature can take is inferred automatically from the dataset and can be found in the categories_ attribute:

>>> enc.categories_
[array(['female', 'male'], dtype=object), array(['from Europe', 'from US'], dtype=object), array(['uses Firefox', 'uses Safari'], dtype=object)]

It is possible to specify this explicitly using the parameter categories. There are two genders, four possible continents and four web browsers in our dataset:

>>> genders = ['female', 'male']
>>> locations = ['from Africa', 'from Asia', 'from Europe', 'from US']
>>> browsers = ['uses Chrome', 'uses Firefox', 'uses IE', 'uses Safari']
>>> enc = preprocessing.OneHotEncoder(categories=[genders, locations, browsers])
>>> # Note that for there are missing categorical values for the 2nd and 3rd
>>> # feature
>>> X = [['male', 'from US', 'uses Safari'], ['female', 'from Europe', 'uses Firefox']]
>>> enc.fit(X)
OneHotEncoder(categories=[['female', 'male'],
                          ['from Africa', 'from Asia', 'from Europe',
                           'from US'],
                          ['uses Chrome', 'uses Firefox', 'uses IE',
                           'uses Safari']])
>>> enc.transform([['female', 'from Asia', 'uses Chrome']]).toarray()
array([[1., 0., 0., 1., 0., 0., 1., 0., 0., 0.]])

If there is a possibility that the training data might have missing categorical features, it can often be better to specify handle_unknown='ignore' instead of setting the categories manually as above. When handle_unknown='ignore' is specified and unknown categories are encountered during transform, no error will be raised but the resulting one-hot encoded columns for this feature will be all zeros (handle_unknown='ignore' is only supported for one-hot encoding):

>>> enc = preprocessing.OneHotEncoder(handle_unknown='ignore')
>>> X = [['male', 'from US', 'uses Safari'], ['female', 'from Europe', 'uses Firefox']]
>>> enc.fit(X)
OneHotEncoder(handle_unknown='ignore')
>>> enc.transform([['female', 'from Asia', 'uses Chrome']]).toarray()
array([[1., 0., 0., 0., 0., 0.]])

It is also possible to encode each column into n_categories - 1 columns instead of n_categories columns by using the drop parameter. This parameter allows the user to specify a category for each feature to be dropped. This is useful to avoid co-linearity in the input matrix in some classifiers. Such functionality is useful, for example, when using non-regularized regression (LinearRegression), since co-linearity would cause the covariance matrix to be non-invertible. When this paramenter is not None, handle_unknown must be set to error:

>>> X = [['male', 'from US', 'uses Safari'], ['female', 'from Europe', 'uses Firefox']]
>>> drop_enc = preprocessing.OneHotEncoder(drop='first').fit(X)
>>> drop_enc.categories_
[array(['female', 'male'], dtype=object), array(['from Europe', 'from US'], dtype=object), array(['uses Firefox', 'uses Safari'], dtype=object)]
>>> drop_enc.transform(X).toarray()
array([[1., 1., 1.],
       [0., 0., 0.]])

See Loading features from dicts for categorical features that are represented as a dict, not as scalars.

6.3.5. Discretization¶

Discretization (otherwise known as quantization or binning) provides a way to partition continuous features into discrete values. Certain datasets with continuous features may benefit from discretization, because discretization can transform the dataset of continuous attributes to one with only nominal attributes.

One-hot encoded discretized features can make a model more expressive, while maintaining interpretability. For instance, pre-processing with a discretizer can introduce nonlinearity to linear models.

>>> X = np.array([[ -3., 5., 15 ],
...               [  0., 6., 14 ],
...               [  6., 3., 11 ]])
>>> est = preprocessing.KBinsDiscretizer(n_bins=[3, 2, 2], encode='ordinal').fit(X)

>>> est.transform(X)                      
array([[ 0., 1., 1.],
       [ 1., 1., 1.],
       [ 2., 0., 0.]])

>>> X = [[ 1., -1.,  2.],
...      [ 2.,  0.,  0.],
...      [ 0.,  1., -1.]]

>>> binarizer = preprocessing.Binarizer().fit(X)  # fit does nothing
>>> binarizer
Binarizer()

>>> binarizer.transform(X)
array([[1., 0., 1.],
       [1., 0., 0.],
       [0., 1., 0.]])

>>> binarizer = preprocessing.Binarizer(threshold=1.1)
>>> binarizer.transform(X)
array([[0., 0., 1.],
       [1., 0., 0.],
       [0., 0., 0.]])

6.3.6. Imputation of missing values¶

Tools for imputing missing values are discussed at Imputation of missing values.

6.3.7. Generating polynomial features¶

Often it’s useful to add complexity to the model by considering nonlinear features of the input data. A simple and common method to use is polynomial features, which can get features’ high-order and interaction terms. It is implemented in PolynomialFeatures:

>>> import numpy as np
>>> from sklearn.preprocessing import PolynomialFeatures
>>> X = np.arange(6).reshape(3, 2)
>>> X
array([[0, 1],
       [2, 3],
       [4, 5]])
>>> poly = PolynomialFeatures(2)
>>> poly.fit_transform(X)
array([[ 1.,  0.,  1.,  0.,  0.,  1.],
       [ 1.,  2.,  3.,  4.,  6.,  9.],
       [ 1.,  4.,  5., 16., 20., 25.]])

The features of X have been transformed from \((X_1, X_2)\) to \((1, X_1, X_2, X_1^2, X_1X_2, X_2^2)\).

In some cases, only interaction terms among features are required, and it can be gotten with the setting interaction_only=True:

>>> X = np.arange(9).reshape(3, 3)
>>> X
array([[0, 1, 2],
       [3, 4, 5],
       [6, 7, 8]])
>>> poly = PolynomialFeatures(degree=3, interaction_only=True)
>>> poly.fit_transform(X)
array([[  1.,   0.,   1.,   2.,   0.,   0.,   2.,   0.],
       [  1.,   3.,   4.,   5.,  12.,  15.,  20.,  60.],
       [  1.,   6.,   7.,   8.,  42.,  48.,  56., 336.]])

The features of X have been transformed from \((X_1, X_2, X_3)\) to \((1, X_1, X_2, X_3, X_1X_2, X_1X_3, X_2X_3, X_1X_2X_3)\).

Note that polynomial features are used implicitly in kernel methods (e.g., sklearn.svm.SVC, sklearn.decomposition.KernelPCA) when using polynomial Kernel functions.

See Polynomial interpolation for Ridge regression using created polynomial features.

6.3.8. Custom transformers¶

Often, you will want to convert an existing Python function into a transformer to assist in data cleaning or processing. You can implement a transformer from an arbitrary function with FunctionTransformer. For example, to build a transformer that applies a log transformation in a pipeline, do:

>>> import numpy as np
>>> from sklearn.preprocessing import FunctionTransformer
>>> transformer = FunctionTransformer(np.log1p, validate=True)
>>> X = np.array([[0, 1], [2, 3]])
>>> transformer.transform(X)
array([[0.        , 0.69314718],
       [1.09861229, 1.38629436]])

You can ensure that func and inverse_func are the inverse of each other by setting check_inverse=True and calling fit before transform. Please note that a warning is raised and can be turned into an error with a filterwarnings:

>>> import warnings
>>> warnings.filterwarnings("error", message=".*check_inverse*.",
...                         category=UserWarning, append=False)

For a full code example that demonstrates using a FunctionTransformer to do custom feature selection, see Using FunctionTransformer to select columns