Add Gaussian Mixture Model (GMM) Algorithm for Clustering (#13637)

* Add Gaussian Mixture Model (GMM) algorithm * [pre-commit.ci] auto fixes from pre-commit.com hooks for more information, see https://pre-commit.ci * Add trailing newline and finalize Gaussian Mixture Model implementation * Fix Mypy type alias issue for FloatArray * Use modern 'type' syntax for FloatArray to satisfy Ruff UP040 --------- Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com>
2026-09-28 21:45:27 +08:00 · 2026-09-14 06:37:17 +02:00
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+"""
+README, Author - Md Ruman Islam (mailto:ruman23.github.io)
+Requirements:
+  - numpy
+  - matplotlib
+Python:
+  - 3.8+
+Inputs:
+  - data : a 2D numpy array of features.
+  - n_components : number of Gaussian distributions (clusters) to fit.
+  - max_iter : maximum number of EM iterations.
+  - tol : convergence tolerance.
+Usage:
+  1. define 'n_components' value and 'data' features array
+  2. initialize model:
+        gmm = GaussianMixture(n_components=3, max_iter=100)
+  3. fit model to data:
+        gmm.fit(data)
+  4. get cluster predictions:
+        labels = gmm.predict(data)
+  5. visualize results:
+        gmm.plot_results(data)
+"""
+
+import warnings
+
+import matplotlib.pyplot as plt
+import numpy as np
+from numpy.typing import NDArray
+from scipy.stats import multivariate_normal
+
+warnings.filterwarnings("ignore")
+
+TAG = "GAUSSIAN-MIXTURE/ "
+
+
+class GaussianMixture:
+    """
+    Gaussian Mixture Model implemented using the Expectation-Maximization algorithm.
+    """
+
+    def __init__(
+        self,
+        n_components: int = 2,
+        max_iter: int = 100,
+        tol: float = 1e-4,
+        seed: int | None = None,
+    ) -> None:
+        self.n_components: int = n_components
+        self.max_iter: int = max_iter
+        self.tol: float = tol
+        self.seed: int | None = seed
+
+        # parameters
+        self.weights_: NDArray[np.float64] | None = None
+        self.means_: NDArray[np.float64] | None = None
+        self.covariances_: NDArray[np.float64] | None = None
+        self.log_likelihoods_: list[float] = []
+
+    def _initialize_parameters(self, data: NDArray[np.float64]) -> None:
+        """Randomly initialize means, covariances, and mixture weights.
+
+        Examples
+        --------
+        >>> sample = np.array(
+        ...     [[0.0, 0.5], [1.0, 1.5], [2.0, 2.5], [3.0, 3.5]]
+        ... )
+        >>> model = GaussianMixture(n_components=2, seed=0)
+        >>> model._initialize_parameters(sample)
+        >>> model.means_.shape
+        (2, 2)
+        >>> bool(np.isclose(model.weights_.sum(), 1.0))
+        True
+        """
+        rng = np.random.default_rng(self.seed)
+        n_samples, _ = data.shape
+
+        indices = rng.choice(n_samples, self.n_components, replace=False)
+        self.means_ = data[indices]
+
+        identity = np.eye(data.shape[1]) * 1e-6
+        self.covariances_ = np.array(
+            [np.cov(data, rowvar=False) + identity for _ in range(self.n_components)]
+        )
+        self.weights_ = np.ones(self.n_components) / self.n_components
+
+    def _e_step(self, data: NDArray[np.float64]) -> NDArray[np.float64]:
+        """Compute responsibilities (posterior probabilities).
+
+        Examples
+        --------
+        >>> sample = np.array(
+        ...     [[0.0, 0.5], [1.0, 1.5], [2.0, 2.5], [3.0, 3.5]]
+        ... )
+        >>> model = GaussianMixture(n_components=2, seed=0)
+        >>> model._initialize_parameters(sample)
+        >>> resp = model._e_step(sample)
+        >>> resp.shape
+        (4, 2)
+        >>> bool(np.allclose(resp.sum(axis=1), 1.0))
+        True
+        """
+        if self.weights_ is None or self.means_ is None or self.covariances_ is None:
+            raise ValueError(
+                "Model parameters must be initialized before running the E-step."
+            )
+
+        n_samples = data.shape[0]
+        responsibilities = np.zeros((n_samples, self.n_components))
+        weights = self.weights_
+        means = self.means_
+        covariances = self.covariances_
+
+        for k in range(self.n_components):
+            rv = multivariate_normal(
+                mean=means[k], cov=covariances[k], allow_singular=True
+            )
+            responsibilities[:, k] = weights[k] * rv.pdf(data)
+
+        # Normalize to get probabilities
+        responsibilities /= responsibilities.sum(axis=1, keepdims=True)
+        return responsibilities
+
+    def _m_step(
+        self,
+        data: NDArray[np.float64],
+        responsibilities: NDArray[np.float64],
+    ) -> None:
+        """Update weights, means, and covariances.
+
+        Note: assumes the model parameters are already initialized.
+
+        Examples
+        --------
+        >>> sample = np.array(
+        ...     [[0.0, 0.5], [1.0, 1.5], [2.0, 2.5], [3.0, 3.5]]
+        ... )
+        >>> model = GaussianMixture(n_components=2, seed=0)
+        >>> model._initialize_parameters(sample)
+        >>> resp = model._e_step(sample)
+        >>> model._m_step(sample, resp)
+        >>> bool(np.isclose(model.weights_.sum(), 1.0))
+        True
+        """
+        n_samples, n_features = data.shape
+        component_counts = responsibilities.sum(axis=0)
+
+        self.weights_ = component_counts / n_samples
+        self.means_ = (responsibilities.T @ data) / component_counts[:, np.newaxis]
+
+        if self.covariances_ is None or self.means_ is None:
+            raise ValueError(
+                "Model parameters must be initialized before running the M-step."
+            )
+
+        covariances = self.covariances_
+        means = self.means_
+
+        for k in range(self.n_components):
+            diff = data - means[k]
+            covariances[k] = (responsibilities[:, k][:, np.newaxis] * diff).T @ diff
+            covariances[k] /= component_counts[k]
+            # Add small regularization term for numerical stability
+            covariances[k] += np.eye(n_features) * 1e-6
+
+    def _compute_log_likelihood(self, data: NDArray[np.float64]) -> float:
+        """Compute total log-likelihood of the model.
+
+        Note: assumes the model parameters are already initialized.
+
+        Examples
+        --------
+        >>> sample = np.array(
+        ...     [[0.0, 0.5], [1.0, 1.5], [2.0, 2.5], [3.0, 3.5]]
+        ... )
+        >>> model = GaussianMixture(n_components=2, seed=0)
+        >>> model._initialize_parameters(sample)
+        >>> bool(np.isfinite(model._compute_log_likelihood(sample)))
+        True
+        """
+        if self.weights_ is None or self.means_ is None or self.covariances_ is None:
+            raise ValueError(
+                "Model parameters must be initialized before computing likelihood."
+            )
+
+        n_samples = data.shape[0]
+        total_pdf = np.zeros((n_samples, self.n_components))
+        weights = self.weights_
+        means = self.means_
+        covariances = self.covariances_
+
+        for k in range(self.n_components):
+            rv = multivariate_normal(
+                mean=means[k], cov=covariances[k], allow_singular=True
+            )
+            total_pdf[:, k] = weights[k] * rv.pdf(data)
+
+        log_likelihood = np.sum(np.log(np.sum(total_pdf, axis=1) + 1e-12))
+        return log_likelihood
+
+    def fit(self, data: NDArray[np.float64]) -> None:
+        """Fit the Gaussian Mixture Model to data using the EM algorithm.
+
+        Examples
+        --------
+        >>> sample = np.array(
+        ...     [[0.0, 0.5], [1.0, 1.5], [2.0, 2.5], [3.0, 3.5]]
+        ... )
+        >>> model = GaussianMixture(n_components=2, max_iter=5, tol=1e-3, seed=0)
+        >>> model.fit(sample)  # doctest: +ELLIPSIS
+        GAUSSIAN-MIXTURE/ ...
+        >>> len(model.log_likelihoods_) > 0
+        True
+        """
+        self._initialize_parameters(data)
+
+        prev_log_likelihood = None
+
+        for i in range(self.max_iter):
+            # E-step
+            responsibilities = self._e_step(data)
+
+            # M-step
+            self._m_step(data, responsibilities)
+
+            # Log-likelihood
+            log_likelihood = self._compute_log_likelihood(data)
+            self.log_likelihoods_.append(log_likelihood)
+
+            if (
+                prev_log_likelihood is not None
+                and abs(log_likelihood - prev_log_likelihood) < self.tol
+            ):
+                print(f"{TAG}Converged at iteration {i}.")
+                break
+            prev_log_likelihood = log_likelihood
+
+        print(f"{TAG}Training complete. Final log-likelihood: {log_likelihood:.4f}")
+
+    def predict(self, data: NDArray[np.float64]) -> NDArray[np.int_]:
+        """Predict cluster assignment for each data point.
+
+        Note: assumes the model parameters are already initialized.
+
+        Examples
+        --------
+        >>> sample = np.array(
+        ...     [[0.0, 0.5], [1.0, 1.5], [2.0, 2.5], [3.0, 3.5]]
+        ... )
+        >>> model = GaussianMixture(n_components=2, max_iter=5, tol=1e-3, seed=0)
+        >>> model.fit(sample)  # doctest: +ELLIPSIS
+        GAUSSIAN-MIXTURE/ ...
+        >>> labels = model.predict(sample)
+        >>> labels.shape
+        (4,)
+        """
+        responsibilities = self._e_step(data)
+        return np.argmax(responsibilities, axis=1)
+
+    def plot_results(self, data: NDArray[np.float64]) -> None:
+        """Visualize GMM clustering results (2D only).
+
+        Note: This method assumes self.means_ is initialized.
+
+        Examples
+        --------
+        >>> sample = np.ones((3, 3))
+        >>> model = GaussianMixture()
+        >>> model.plot_results(sample)
+        GAUSSIAN-MIXTURE/ Plotting only supported for 2D data.
+        """
+        if data.shape[1] != 2:
+            print(f"{TAG}Plotting only supported for 2D data.")
+            return
+
+        labels = self.predict(data)
+        if self.means_ is None:
+            raise ValueError("Model means must be initialized before plotting.")
+        plt.scatter(data[:, 0], data[:, 1], c=labels, cmap="viridis", s=30)
+        plt.scatter(self.means_[:, 0], self.means_[:, 1], c="red", s=100, marker="x")
+        plt.title("Gaussian Mixture Model Clustering")
+        plt.xlabel("Feature 1")
+        plt.ylabel("Feature 2")
+        plt.show()
+
+
+# Mock test
+if __name__ == "__main__":
+    from sklearn.datasets import make_blobs
+
+    sample_data, _ = make_blobs(
+        n_samples=300, centers=3, cluster_std=1.2, random_state=42
+    )
+    gmm = GaussianMixture(n_components=3, max_iter=100, seed=42)
+    gmm.fit(sample_data)
+    labels = gmm.predict(sample_data)
+    gmm.plot_results(sample_data)