Unsupervised learning helps us find inherent patterns in data without relying on pre-existing labels. Clustering is a fundamental technique within unsupervised learning designed specifically to group similar data points together. Think of it as automatically organizing your data into distinct categories based purely on the characteristics of the data points themselves.
The primary goal of clustering is to partition a dataset such that points within the same group (or cluster) are more similar to each other than to points in other groups. This is useful in many scenarios, such as:
Customer Segmentation: Grouping customers with similar purchasing behaviors or demographics for targeted marketing.
Document Analysis: Grouping articles or documents by topic.
Image Segmentation: Grouping pixels in an image based on color or texture.
Anomaly Detection: Identifying points that don't belong strongly to any cluster.
Data Summarization: Understanding the main archetypes or profiles within a dataset.
Measuring Similarity: The Foundation of Clustering
How do we determine if two data points are "similar"? This is usually quantified using a distance or similarity metric calculated in the feature space. The choice of metric is significant and depends heavily on the nature of your data.
Euclidean Distance
The most common metric for numerical data is the Euclidean distance. It represents the straight-line distance between two points in the feature space. For two points, p=(p1,p2,...,pn) and q=(q1,q2,...,qn) in an n-dimensional space, the Euclidean distance is calculated as:
d(p,q)=i=1∑n(pi−qi)2
This metric is intuitive but sensitive to the scale of the features. If one feature has a much larger range than others (e.g., salary vs. years of experience), it can dominate the distance calculation. Therefore, as discussed in Chapter 1, feature scaling (like standardization or normalization) is often a necessary preprocessing step before applying clustering algorithms that use Euclidean distance.
Manhattan Distance
Another common metric is the Manhattan distance (or L1 distance). It measures the distance by summing the absolute differences of their coordinates, akin to navigating a city grid where you can only travel along horizontal or vertical paths.
d(p,q)=i=1∑n∣pi−qi∣
Manhattan distance is less sensitive to outliers compared to Euclidean distance and can be preferred in some high-dimensional scenarios or when features represent distinct directions or quantities.
Other Metrics
While Euclidean and Manhattan are frequent choices for numerical data, other metrics exist for different data types:
Cosine Similarity: Often used for text data represented by vectors (like TF-IDF), measuring the cosine of the angle between two vectors rather than their magnitude difference. It's effective in high dimensions.
Hamming Distance: Used for categorical data, counting the number of positions at which corresponding symbols are different.
The selection of an appropriate distance metric is a critical first step in the clustering process.
Major Approaches to Clustering
Clustering algorithms differ in how they define a cluster and how they search for them. Here are the main categories:
Centroid-Based Clustering: These algorithms represent clusters by a central vector or centroid. The most well-known example is K-Means. Data points are assigned to the cluster whose centroid is nearest (typically using Euclidean distance). The algorithms often iteratively update centroid locations and point assignments to minimize the distance of points to their assigned centroid.
Density-Based Clustering: These methods define clusters as dense regions of data points separated by regions of lower point density. DBSCAN is a popular example. These algorithms can discover clusters of arbitrary shapes and are effective against noise (points not belonging to any dense region). They typically don't require specifying the number of clusters beforehand but rely on density parameters.
Hierarchical Clustering: These algorithms build a hierarchy of clusters. Agglomerative (bottom-up) methods start with each point as its own cluster and iteratively merge the closest pairs of clusters. Divisive (top-down) methods start with all points in one cluster and recursively split them. The result is often visualized as a tree diagram called a dendrogram, which allows choosing a number of clusters by cutting the tree at a certain level.
The following plot illustrates a simple dataset where we might visually identify potential groups, which clustering algorithms aim to find automatically.
Example of unlabeled 2D data points where distinct groups seem to exist. Clustering algorithms aim to identify these groups formally.
Challenges in Clustering
While powerful, clustering comes with inherent challenges:
Determining the Number of Clusters (K): For algorithms like K-Means, specifying the number of clusters (K) beforehand is required, but the optimal number is often unknown. Techniques like the Elbow method or Silhouette analysis (which we may touch upon later) can help guide this choice, but it often involves some domain knowledge or experimentation.
Sensitivity to Initialization and Parameters: Some algorithms (especially K-Means) can yield different results depending on initial starting conditions (e.g., initial centroid positions). Density-based methods depend on parameters defining "density," which might require tuning.
Handling High-Dimensional Data: As the number of features increases (high dimensionality), distance metrics can become less meaningful (the "curse of dimensionality"). Points may appear equidistant, making it harder to form distinct clusters. Dimensionality reduction techniques (like PCA, discussed later in this chapter) can be beneficial before clustering.
Evaluating Results: Since there are no ground truth labels in unsupervised learning, evaluating the "quality" of clusters is subjective and often relies on internal validation metrics (measuring cluster cohesion and separation, like the Silhouette score) or interpretation based on domain expertise.
Understanding these concepts provides the foundation for applying specific clustering algorithms effectively. In the following sections, we will implement and explore two widely used algorithms: K-Means and DBSCAN.
Clustering, scikit-learn developers, 2023 (scikit-learn project) - Comprehensive guide to various clustering algorithms available in scikit-learn, with explanations of their principles and parameters.
