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[Machine Learning] Detailed Explanation of K-means Algorithm: Principles, Advantages and Disadvantages, Code Implementation, Variations, and Practical Applications

K-means algorithm is a very popular unsupervised learning method, mainly used for clustering problems. This blog post will provide a detailed explanation of the principles, pros and cons, and practical applications of the K-means algorithm.

Algorithm Principles#

The core idea of the K-means algorithm is to divide the data into K independent clusters, so that the distance between each data point within a cluster is as small as possible, while the distance between clusters is as large as possible. The specific steps of the K-means algorithm are as follows:

  1. Initialization: Select K data points as initial centroids, which can be randomly chosen or selected by other methods.

  2. Assignment: Assign each data point to the cluster represented by the nearest centroid.

  3. Update: Recalculate the centroids of each cluster by taking the mean of all data points within the cluster.

  4. Repeat steps 2 and 3 until the centroids no longer change significantly or reach the maximum number of iterations.


The K-means algorithm has the following advantages:

  1. Simple and easy to understand: The steps of the K-means algorithm are simple and easy to understand and implement.

  2. High computational efficiency: The time complexity of the K-means algorithm is relatively low, making it suitable for large-scale datasets.

  3. Strong scalability: The K-means algorithm can be applied to different types of data and problems through various improvements and optimizations.


The K-means algorithm also has some limitations:

  1. Need to specify K value in advance: In practical applications, determining the appropriate K value may require trying multiple methods.

  2. Sensitivity to initial centroids: The results of the algorithm may be influenced by the initial centroid selection, leading to local optima.

  3. Sensitivity to noise and outliers: The K-means algorithm is sensitive to noise and outliers, which may result in inaccurate cluster assignments.

  4. Sensitivity to cluster shape and size: The K-means algorithm assumes that clusters are convex and of similar size, which may not work well for clusters of other shapes and sizes.

Code Implementation#

Here is a simple example of implementing the K-means algorithm using Python and NumPy:

import numpy as np

def initialize_centroids(data, k):
    # Select k random points from the dataset as initial centroids
    centroids = data[np.random.choice(data.shape[0], k, replace=False)]
    return centroids

def assign_clusters(data, centroids):
    # Calculate the distance between data points and centroids, and assign data points to the nearest centroid
    distances = np.linalg.norm(data[:, np.newaxis] - centroids, axis=2)
    cluster_labels = np.argmin(distances, axis=1)
    return cluster_labels

def update_centroids(data, cluster_labels, k):
    # Calculate the new centroids of each cluster, which is the mean of data points within the cluster
    new_centroids = np.array([data[cluster_labels == i].mean(axis=0) for i in range(k)])
    return new_centroids

def kmeans(data, k, max_iterations=100, tol=1e-4):
    # Initialize centroids
    centroids = initialize_centroids(data, k)
    for _ in range(max_iterations):
        # Assign clusters
        cluster_labels = assign_clusters(data, centroids)
        # Update centroids
        new_centroids = update_centroids(data, cluster_labels, k)
        # Check convergence condition
        if np.linalg.norm(new_centroids - centroids) < tol:
        centroids = new_centroids
    return centroids, cluster_labels

# Example: Clustering randomly generated data using the K-means algorithm
data = np.random.rand(300, 2)  # Generate 300 two-dimensional data points

k = 3  # Number of clusters
centroids, cluster_labels = kmeans(data, k)

print("Centroids:\n", centroids)
print("Cluster Labels:\n", cluster_labels)

Please note that this is a simplified implementation for demonstrating the basic principles of the K-means algorithm. In practical applications, it is recommended to use mature machine learning libraries such as scikit-learn for more stable, efficient implementations, and additional features.

Improvement Methods and Variants#

To address the limitations of the K-means algorithm, the following improvement methods can be used:

  1. Choosing the appropriate K value: Try different K values and evaluate the clustering effect using methods such as silhouette coefficient and elbow method to select the optimal K value.

  2. Optimizing initial centroid selection: Use the K-means++ algorithm to improve the initial centroid selection and reduce the risk of converging to local optima.

  3. Incremental K-means: For large-scale datasets, the incremental K-means algorithm can be used for distributed computing to improve computational efficiency.

  4. Introducing kernel functions: Extend the K-means algorithm to Kernel K-means algorithm, which uses kernel functions to map data to a high-dimensional space and handle nonlinearly separable data.


K-means++ is an improved version of the K-means algorithm, mainly addressing the issue of initial centroid selection. The advantage of K-means++ is that it can choose better initial centroids, thereby improving the convergence speed of the algorithm and reducing the risk of getting stuck in local optima. The steps for selecting initial centroids in K-means++ are as follows:

  1. Randomly select a point from the dataset as the first centroid.

  2. For each point in the dataset, calculate its nearest distance to the currently selected centroids.

  3. Use the square of the distance as the weight and randomly select the next centroid according to the probability distribution.

  4. Repeat steps 2 and 3 until K centroids are selected.

  5. Run the K-means algorithm with the selected initial centroids.

Incremental K-means#

Incremental K-means, also known as online K-means, is an improved algorithm for large-scale datasets. Unlike the traditional K-means algorithm, incremental K-means processes one data point at a time, continuously updating centroids instead of processing the entire dataset at once. This method is suitable for distributed computing and large-scale datasets, and can greatly improve computational efficiency. The main steps of incremental K-means are as follows:

  1. Initialize K centroids.

  2. Iterate through the dataset and perform the following operations for each data point:

    • Calculate the nearest distance between the point and the current centroids, and assign it to the nearest cluster.
    • Update the centroids of the assigned cluster.
  3. Repeat steps 2 until the centroids stabilize or reach the maximum number of iterations.

Kernel K-means#

Kernel K-means is a K-means algorithm based on kernel methods, which can handle nonlinearly separable data. Kernel methods map data to a high-dimensional feature space, making the originally inseparable data linearly separable in the high-dimensional space. The main steps of Kernel K-means are as follows:

  1. Choose an appropriate kernel function (such as RBF kernel, polynomial kernel, etc.) and parameters.

  2. Map the dataset to a high-dimensional feature space.

  3. Perform the K-means algorithm in the high-dimensional feature space.

  4. Project the clustering results back to the original data space.

Kernel K-means can handle complex data structures, but it has relatively high computational complexity and may not be suitable for large-scale datasets. In practical applications, it is recommended to choose the appropriate variant of the K-means algorithm based on the characteristics of the problem.


The K-means algorithm is widely used in various fields, such as:

  1. Image segmentation: Clustering pixels in an image into K clusters can achieve image segmentation and simplification.

  2. Document clustering: Clustering documents based on content similarity helps with document classification, information retrieval, and recommendation systems.

  3. Customer segmentation: Clustering customers based on purchase behavior, interests, etc., helps businesses develop personalized marketing strategies for different groups.

  4. Anomaly detection: Clustering can be used to identify outliers or anomalies in data for anomaly detection or data cleaning.

  5. Dimensionality reduction: The K-means algorithm can be combined with dimensionality reduction techniques such as principal component analysis (PCA) to achieve data dimensionality reduction and visualization.

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