The main goal in supervised learning is to learn a model from labeled training data that allows us to make predictions about unseen or future data. Here, the term supervised refers to a set of samples where the desired output signals (labels) are already known.

Considering the example of email spam filtering, we can train a model using a supervised machine learning algorithm on a corpus of labeled emails, emails that are correctly marked as spam or not-spam, to predict whether a new email belongs to either of the two categories. A supervised learning task with discrete class labels, such as in the previous email spam filtering example, is also called a classification task. Another subcategory of supervised learning is regression, where the outcome signal is a continuous value:

Classification for predicting class labels

Classification is a subcategory of supervised learning where the goal is to predict the categorical class labels of new instances, based on past observations. Those class labels are discrete, unordered values that can be understood as the group memberships of the instances. The previously mentioned example of email spam detection represents a typical example of a binary classification task, where the machine learning algorithm learns a set of rules in order to distinguish between two possible classes: spam and non-spam emails.

However, the set of class labels does not have to be of a binary nature. The predictive model learned by a supervised learning algorithm can assign any class label that was presented in the training dataset to a new, unlabeled instance. A typical example of a multiclass classification task is handwritten character recognition. Here, we could collect a training dataset that consists of multiple handwritten examples of each letter in the alphabet. Now, if a user provides a new handwritten character via an input device, our predictive model will be able to predict the correct letter in the alphabet with certain accuracy. However, our machine learning system would be unable to correctly recognize any of the digits zero to nine, for example, if they were not part of our training dataset.

The following figure illustrates the concept of a binary classification task given 30 training samples; 15 training samples are labeled as negative class (minus signs) and 15 training samples are labeled as positive class (plus signs). In this scenario, our dataset is two-dimensional, which means that each sample has two values associated with it: and . Now, we can use a supervised machine learning algorithm to learn a rule—the decision boundary represented as a dashed line—that can separate those two classes and classify new data into each of those two categories given its and values:

Regression for predicting continuous outcomes

We learned in the previous section that the task of classification is to assign categorical, unordered labels to instances. A second type of supervised learning is the prediction of continuous outcomes, which is also called regression analysis. In regression analysis, we are given a number of predictor (explanatory) variables and a continuous response variable (outcome or target), and we try to find a relationship between those variables that allows us to predict an outcome.

For example, let's assume that we are interested in predicting the math SAT scores of our students. If there is a relationship between the time spent studying for the test and the final scores, we could use it as training data to learn a model that uses the study time to predict the test scores of future students who are planning to take this test.

Note

The term regression was devised by Francis Galton in his article Regression towards Mediocrity in Hereditary Stature in 1886. Galton described the biological phenomenon that the variance of height in a population does not increase over time. He observed that the height of parents is not passed on to their children, but instead the children's height is regressing towards the population mean.

The following figure illustrates the concept of linear regression. Given a predictor variable x and a response variable y, we fit a straight line to this data that minimizes the distance—most commonly the average squared distance—between the sample points and the fitted line. We can now use the intercept and slope learned from this data to predict the outcome variable of new data:

Another type of machine learning is reinforcement learning. In reinforcement learning, the goal is to develop a system (agent) that improves its performance based on interactions with the environment. Since the information about the current state of the environment typically also includes a so-called reward signal, we can think of reinforcement learning as a field related to supervised learning. However, in reinforcement learning this feedback is not the correct ground truth label or value, but a measure of how well the action was measured by a reward function. Through its interaction with the environment, an agent can then use reinforcement learning to learn a series of actions that maximizes this reward via an exploratory trial-and-error approach or deliberative planning.

A popular example of reinforcement learning is a chess engine. Here, the agent decides upon a series of moves depending on the state of the board (the environment), and the reward can be defined as win or lose at the end of the game:

There are many different subtypes of reinforcement learning. However, a general scheme is that the agent in reinforcement learning tries to maximize the reward by a series of interactions with the environment. Each state can be associated with a positive or negative reward, and a reward can be defined as accomplishing an overall goal, such as winning or losing a game of chess. For instance, in chess the outcome of each move can be thought of as a different state of the environment. To explore the chess example further, let's think of visiting certain locations on the chess board as being associated with a positive event—for instance, removing an opponent's chess piece from the board or threatening the queen. Other positions, however, are associated with a negative event, such as losing a chess piece to the opponent in the following turn. Now, not every turn results in the removal of a chess piece, and reinforcement learning is concerned with learning the series of steps by maximizing a reward based on immediate and delayed feedback.

While this section provides a basic overview of reinforcement learning, please note that applications of reinforcement learning are beyond the scope of this book, which primarily focusses on classification, regression analysis, and clustering.

In supervised learning, we know the right answer beforehand when we train our model, and in reinforcement learning, we define a measure of reward for particular actions by the agent. In unsupervised learning, however, we are dealing with unlabeled data or data of unknown structure. Using unsupervised learning techniques, we are able to explore the structure of our data to extract meaningful information without the guidance of a known outcome variable or reward function.

Finding subgroups with clustering

Clustering is an exploratory data analysis technique that allows us to organize a pile of information into meaningful subgroups (clusters) without having any prior knowledge of their group memberships. Each cluster that arises during the analysis defines a group of objects that share a certain degree of similarity but are more dissimilar to objects in other clusters, which is why clustering is also sometimes called unsupervised classification. Clustering is a great technique for structuring information and deriving meaningful relationships from data. For example, it allows marketers to discover customer groups based on their interests, in order to develop distinct marketing programs.

The following figure illustrates how clustering can be applied to organizing unlabeled data into three distinct groups based on the similarity of their features and :

Dimensionality reduction for data compression

Another subfield of unsupervised learning is dimensionality reduction. Often we are working with data of high dimensionality—each observation comes with a high number of measurements—that can present a challenge for limited storage space and the computational performance of machine learning algorithms. Unsupervised dimensionality reduction is a commonly used approach in feature preprocessing to remove noise from data, which can also degrade the predictive performance of certain algorithms, and compress the data onto a smaller dimensional subspace while retaining most of the relevant information.

Sometimes, dimensionality reduction can also be useful for visualizing data, for example, a high-dimensional feature set can be projected onto one-, two-, or three-dimensional feature spaces in order to visualize it via 3D or 2D scatterplots or histograms. The following figure shows an example where nonlinear dimensionality reduction was applied to compress a 3D Swiss Roll onto a new 2D feature subspace:

Let's begin with discussing the roadmap for building machine learning systems. Raw data rarely comes in the form and shape that is necessary for the optimal performance of a learning algorithm. Thus, the preprocessing of the data is one of the most crucial steps in any machine learning application. If we take the Iris flower dataset from the previous section as an example, we can think of the raw data as a series of flower images from which we want to extract meaningful features. Useful features could be the color, the hue, the intensity of the flowers, the height, and the flower lengths and widths. Many machine learning algorithms also require that the selected features are on the same scale for optimal performance, which is often achieved by transforming the features in the range [0, 1] or a standard normal distribution with zero mean and unit variance, as we will see in later chapters.

Some of the selected features may be highly correlated and therefore redundant to a certain degree. In those cases, dimensionality reduction techniques are useful for compressing the features onto a lower dimensional subspace. Reducing the dimensionality of our feature space has the advantage that less storage space is required, and the learning algorithm can run much faster. In certain cases, dimensionality reduction can also improve the predictive performance of a model if the dataset contains a large number of irrelevant features (or noise), that is, if the dataset has a low signal-to-noise ratio.

To determine whether our machine learning algorithm not only performs well on the training set but also generalizes well to new data, we also want to randomly divide the dataset into a separate training and test set. We use the training set to train and optimize our machine learning model, while we keep the test set until the very end to evaluate the final model.

As we will see in later chapters, many different machine learning algorithms have been developed to solve different problem tasks. An important point that can be summarized from David Wolpert's famous No free lunch theorems is that we can't get learning "for free" (The Lack of A Priori Distinctions Between Learning Algorithms, D.H. Wolpert 1996; No free lunch theorems for optimization, D.H. Wolpert and W.G. Macready, 1997). Intuitively, we can relate this concept to the popular saying, I suppose it is tempting, if the only tool you have is a hammer, to treat everything as if it were a nail (Abraham Maslow, 1966). For example, each classification algorithm has its inherent biases, and no single classification model enjoys superiority if we don't make any assumptions about the task. In practice, it is therefore essential to compare at least a handful of different algorithms in order to train and select the best performing model. But before we can compare different models, we first have to decide upon a metric to measure performance. One commonly used metric is classification accuracy, which is defined as the proportion of correctly classified instances.

One legitimate question to ask is this: how do we know which model performs well on the final test dataset and real-world data if we don't use this test set for the model selection, but keep it for the final model evaluation? In order to address the issue embedded in this question, different cross-validation techniques can be used where the training dataset is further divided into training and validation subsets in order to estimate the generalization performance of the model. Finally, we also cannot expect that the default parameters of the different learning algorithms provided by software libraries are optimal for our specific problem task. Therefore, we will make frequent use of hyperparameter optimization techniques that help us to fine-tune the performance of our model in later chapters. Intuitively, we can think of those hyperparameters as parameters that are not learned from the data but represent the knobs of a model that we can turn to improve its performance. This will become much clearer in later chapters when we see actual examples.

After we have selected a model that has been fitted on the training dataset, we can use the test dataset to estimate how well it performs on this unseen data to estimate the generalization error. If we are satisfied with its performance, we can now use this model to predict new, future data. It is important to note that the parameters for the previously mentioned procedures, such as feature scaling and dimensionality reduction, are solely obtained from the training dataset, and the same parameters are later reapplied to transform the test dataset, as well as any new data samples—the performance measured on the test data may be overly optimistic otherwise.

Python is available for all three major operating systems—Microsoft Windows, macOS, and Linux—and the installer, as well as the documentation, can be downloaded from the official Python website: https://www.python.org.

This book is written for Python version 3.5.2 or higher, and it is recommended you use the most recent version of Python 3 that is currently available, although most of the code examples may also be compatible with Python 2.7.13 or higher. If you decide to use Python 2.7 to execute the code examples, please make sure that you know about the major differences between the two Python versions. A good summary of the differences between Python 3.5 and 2.7 can be found at https://wiki.python.org/moin/Python2orPython3.

The additional packages that we will be using throughout this book can be installed via the pip installer program, which has been part of the Python standard library since Python 3.3. More information about pip can be found at https://docs.python.org/3/installing/index.html.

After we have successfully installed Python, we can execute pip from the Terminal to install additional Python packages:

pip install SomePackage

Already installed packages can be updated via the --upgrade flag:

pip install SomePackage --upgrade

A highly recommended alternative Python distribution for scientific computing is Anaconda by Continuum Analytics. Anaconda is a free—including for commercial use—enterprise-ready Python distribution that bundles all the essential Python packages for data science, math, and engineering in one user-friendly cross-platform distribution. The Anaconda installer can be downloaded at http://continuum.io/downloads, and an Anaconda quick-start guide is available at https://conda.io/docs/test-drive.html.

After successfully installing Anaconda, we can install new Python packages using the following command:

conda install SomePackage

Existing packages can be updated using the following command:

conda update SomePackage

Throughout this book, we will mainly use NumPy's multidimensional arrays to store and manipulate data. Occasionally, we will make use of pandas, which is a library built on top of NumPy that provides additional higher-level data manipulation tools that make working with tabular data even more convenient. To augment our learning experience and visualize quantitative data, which is often extremely useful to intuitively make sense of it, we will use the very customizable Matplotlib library.

The version numbers of the major Python packages that were used for writing this book are mentioned in the following list. Please make sure that the version numbers of your installed packages are equal to, or greater than, those version numbers to ensure the code examples run correctly: