superquantx 0.1.0__py3-none-any.whl

superquantx/algorithms/quantum_kmeans.py

@@ -0,0 +1,575 @@
+"""Quantum K-Means clustering implementation.
+
+This module provides quantum algorithms for K-means clustering, including
+quantum distance calculations and quantum amplitude estimation approaches.
+"""
+
+import logging
+from typing import Any, Dict, Optional, Union
+
+import numpy as np
+from sklearn.cluster import KMeans
+from sklearn.metrics import adjusted_rand_score, silhouette_score
+from sklearn.preprocessing import StandardScaler
+
+from .base_algorithm import UnsupervisedQuantumAlgorithm
+
+
+logger = logging.getLogger(__name__)
+
+class QuantumKMeans(UnsupervisedQuantumAlgorithm):
+    """Quantum K-Means clustering algorithm.
+    
+    This implementation uses quantum algorithms to perform K-means clustering,
+    potentially offering speedup for high-dimensional data through quantum
+    distance calculations and amplitude estimation.
+    
+    The algorithm can use different quantum approaches:
+    - Quantum Distance Calculation: Use quantum circuits to compute distances
+    - Quantum Amplitude Estimation: For probabilistic distance measurements
+    - Variational Quantum Clustering: Use VQC for cluster optimization
+    - Quantum Annealing: For global cluster optimization
+    
+    Args:
+        backend: Quantum backend for circuit execution
+        n_clusters: Number of clusters (k)
+        method: Quantum method ('distance', 'amplitude', 'variational', 'annealing')
+        distance_metric: Distance metric ('euclidean', 'manhattan', 'quantum')
+        encoding: Data encoding method ('amplitude', 'angle', 'dense')
+        max_iterations: Maximum iterations for clustering
+        tolerance: Convergence tolerance
+        init_method: Centroid initialization ('random', 'k-means++', 'quantum')
+        shots: Number of measurement shots
+        classical_fallback: Use classical K-means if quantum fails
+        **kwargs: Additional parameters
+        
+    Example:
+        >>> qkmeans = QuantumKMeans(backend='pennylane', n_clusters=3, method='distance')
+        >>> qkmeans.fit(X_train)
+        >>> labels = qkmeans.predict(X_test)
+        >>> centroids = qkmeans.cluster_centers_
+
+    """
+
+    def __init__(
+        self,
+        backend: Union[str, Any],
+        n_clusters: int = 3,
+        method: str = 'distance',
+        distance_metric: str = 'euclidean',
+        encoding: str = 'amplitude',
+        max_iterations: int = 300,
+        tolerance: float = 1e-4,
+        init_method: str = 'k-means++',
+        shots: int = 1024,
+        classical_fallback: bool = True,
+        normalize_data: bool = True,
+        random_state: Optional[int] = None,
+        **kwargs
+    ) -> None:
+        super().__init__(backend=backend, shots=shots, **kwargs)
+
+        self.n_clusters = n_clusters
+        self.method = method
+        self.distance_metric = distance_metric
+        self.encoding = encoding
+        self.max_iterations = max_iterations
+        self.tolerance = tolerance
+        self.init_method = init_method
+        self.classical_fallback = classical_fallback
+        self.normalize_data = normalize_data
+        self.random_state = random_state
+
+        # Clustering results
+        self.cluster_centers_ = None
+        self.labels_ = None
+        self.inertia_ = None
+        self.n_iter_ = None
+
+        # Quantum-specific attributes
+        self.n_qubits = None
+        self.quantum_distances_ = None
+        self.convergence_history = []
+
+        # Classical components
+        self.scaler = StandardScaler() if normalize_data else None
+        self.classical_kmeans = KMeans(
+            n_clusters=n_clusters,
+            max_iter=max_iterations,
+            tol=tolerance,
+            random_state=random_state
+        )
+
+        # Set random seed
+        if random_state is not None:
+            np.random.seed(random_state)
+
+        logger.info(f"Initialized QuantumKMeans with method={method}, n_clusters={n_clusters}")
+
+    def _determine_qubits(self, n_features: int) -> int:
+        """Determine number of qubits needed for encoding."""
+        if self.encoding == 'amplitude':
+            return max(1, int(np.ceil(np.log2(n_features))))
+        elif self.encoding == 'angle':
+            return n_features
+        elif self.encoding == 'dense':
+            return n_features
+        else:
+            return max(1, int(np.ceil(np.log2(n_features))))
+
+    def _initialize_centroids(self, X: np.ndarray) -> np.ndarray:
+        """Initialize cluster centroids."""
+        n_samples, n_features = X.shape
+
+        if self.init_method == 'random':
+            # Random initialization
+            centroids = np.random.uniform(
+                X.min(axis=0), X.max(axis=0),
+                size=(self.n_clusters, n_features)
+            )
+        elif self.init_method == 'k-means++':
+            # K-means++ initialization
+            centroids = self._kmeans_plus_plus_init(X)
+        elif self.init_method == 'quantum':
+            # Quantum-inspired initialization
+            centroids = self._quantum_init(X)
+        else:
+            raise ValueError(f"Unknown initialization method: {self.init_method}")
+
+        return centroids
+
+    def _kmeans_plus_plus_init(self, X: np.ndarray) -> np.ndarray:
+        """K-means++ initialization algorithm."""
+        n_samples, n_features = X.shape
+        centroids = np.zeros((self.n_clusters, n_features))
+
+        # Choose first centroid randomly
+        centroids[0] = X[np.random.randint(n_samples)]
+
+        for i in range(1, self.n_clusters):
+            # Compute distances to nearest centroid
+            distances = np.array([
+                min([np.linalg.norm(x - c) ** 2 for c in centroids[:i]])
+                for x in X
+            ])
+
+            # Choose next centroid with probability proportional to distance^2
+            probabilities = distances / distances.sum()
+            cumulative_probs = probabilities.cumsum()
+            r = np.random.random()
+
+            for j, p in enumerate(cumulative_probs):
+                if r < p:
+                    centroids[i] = X[j]
+                    break
+
+        return centroids
+
+    def _quantum_init(self, X: np.ndarray) -> np.ndarray:
+        """Quantum-inspired centroid initialization."""
+        try:
+            if hasattr(self.backend, 'quantum_centroid_init'):
+                return self.backend.quantum_centroid_init(
+                    X, self.n_clusters, encoding=self.encoding, shots=self.shots
+                )
+            else:
+                logger.warning("Quantum initialization not available, using k-means++")
+                return self._kmeans_plus_plus_init(X)
+        except Exception as e:
+            logger.error(f"Quantum initialization failed: {e}")
+            return self._kmeans_plus_plus_init(X)
+
+    def _encode_data_point(self, x: np.ndarray) -> Any:
+        """Encode data point into quantum state."""
+        try:
+            if hasattr(self.backend, 'encode_data_point'):
+                return self.backend.encode_data_point(
+                    x, encoding=self.encoding, n_qubits=self.n_qubits
+                )
+            else:
+                return self._fallback_encoding(x)
+        except Exception as e:
+            logger.error(f"Data encoding failed: {e}")
+            return self._fallback_encoding(x)
+
+    def _fallback_encoding(self, x: np.ndarray) -> Any:
+        """Fallback data encoding."""
+        logger.warning("Using fallback data encoding")
+        return None
+
+    def _quantum_distance(self, x: np.ndarray, centroid: np.ndarray) -> float:
+        """Compute quantum distance between point and centroid."""
+        try:
+            if hasattr(self.backend, 'compute_quantum_distance'):
+                return self.backend.compute_quantum_distance(
+                    x, centroid,
+                    metric=self.distance_metric,
+                    encoding=self.encoding,
+                    n_qubits=self.n_qubits,
+                    shots=self.shots
+                )
+            else:
+                return self._fallback_distance(x, centroid)
+        except Exception as e:
+            logger.error(f"Quantum distance computation failed: {e}")
+            return self._fallback_distance(x, centroid)
+
+    def _fallback_distance(self, x: np.ndarray, centroid: np.ndarray) -> float:
+        """Fallback classical distance computation."""
+        if self.distance_metric == 'euclidean':
+            return np.linalg.norm(x - centroid)
+        elif self.distance_metric == 'manhattan':
+            return np.sum(np.abs(x - centroid))
+        else:
+            return np.linalg.norm(x - centroid)  # Default to euclidean
+
+    def _compute_distances_batch(self, X: np.ndarray, centroids: np.ndarray) -> np.ndarray:
+        """Compute distances between all points and all centroids."""
+        n_samples, n_features = X.shape
+        distances = np.zeros((n_samples, self.n_clusters))
+
+        if self.method == 'distance':
+            # Use quantum distance calculations
+            for i in range(n_samples):
+                for j in range(self.n_clusters):
+                    distances[i, j] = self._quantum_distance(X[i], centroids[j])
+
+        elif self.method == 'amplitude':
+            # Use quantum amplitude estimation
+            distances = self._amplitude_estimation_distances(X, centroids)
+
+        elif self.method == 'variational':
+            # Use variational quantum circuits
+            distances = self._variational_distances(X, centroids)
+
+        else:
+            # Fallback to classical distances
+            for i in range(n_samples):
+                for j in range(self.n_clusters):
+                    distances[i, j] = self._fallback_distance(X[i], centroids[j])
+
+        return distances
+
+    def _amplitude_estimation_distances(self, X: np.ndarray, centroids: np.ndarray) -> np.ndarray:
+        """Use quantum amplitude estimation for distance computation."""
+        try:
+            if hasattr(self.backend, 'amplitude_estimation_distances'):
+                return self.backend.amplitude_estimation_distances(
+                    X, centroids,
+                    encoding=self.encoding,
+                    shots=self.shots
+                )
+            else:
+                logger.warning("Amplitude estimation not available, using classical")
+                return self._classical_distances(X, centroids)
+        except Exception as e:
+            logger.error(f"Amplitude estimation failed: {e}")
+            return self._classical_distances(X, centroids)
+
+    def _variational_distances(self, X: np.ndarray, centroids: np.ndarray) -> np.ndarray:
+        """Use variational quantum circuits for distance computation."""
+        try:
+            if hasattr(self.backend, 'variational_distances'):
+                return self.backend.variational_distances(
+                    X, centroids,
+                    encoding=self.encoding,
+                    shots=self.shots
+                )
+            else:
+                logger.warning("Variational distances not available, using classical")
+                return self._classical_distances(X, centroids)
+        except Exception as e:
+            logger.error(f"Variational distance computation failed: {e}")
+            return self._classical_distances(X, centroids)
+
+    def _classical_distances(self, X: np.ndarray, centroids: np.ndarray) -> np.ndarray:
+        """Classical distance computation."""
+        n_samples = X.shape[0]
+        distances = np.zeros((n_samples, self.n_clusters))
+
+        for i in range(n_samples):
+            for j in range(self.n_clusters):
+                distances[i, j] = self._fallback_distance(X[i], centroids[j])
+
+        return distances
+
+    def _assign_clusters(self, distances: np.ndarray) -> np.ndarray:
+        """Assign points to clusters based on distances."""
+        return np.argmin(distances, axis=1)
+
+    def _update_centroids(self, X: np.ndarray, labels: np.ndarray) -> np.ndarray:
+        """Update cluster centroids."""
+        centroids = np.zeros((self.n_clusters, X.shape[1]))
+
+        for k in range(self.n_clusters):
+            cluster_points = X[labels == k]
+            if len(cluster_points) > 0:
+                centroids[k] = np.mean(cluster_points, axis=0)
+            else:
+                # Handle empty clusters - reinitialize randomly
+                centroids[k] = X[np.random.randint(len(X))]
+
+        return centroids
+
+    def _compute_inertia(self, X: np.ndarray, labels: np.ndarray, centroids: np.ndarray) -> float:
+        """Compute within-cluster sum of squares (inertia)."""
+        inertia = 0.0
+        for k in range(self.n_clusters):
+            cluster_points = X[labels == k]
+            if len(cluster_points) > 0:
+                distances = np.sum((cluster_points - centroids[k]) ** 2, axis=1)
+                inertia += np.sum(distances)
+        return inertia
+
+    def _check_convergence(self, old_centroids: np.ndarray, new_centroids: np.ndarray) -> bool:
+        """Check if centroids have converged."""
+        centroid_shift = np.max(np.linalg.norm(new_centroids - old_centroids, axis=1))
+        return centroid_shift < self.tolerance
+
+    def fit(self, X: np.ndarray, y: Optional[np.ndarray] = None, **kwargs) -> 'QuantumKMeans':
+        """Fit quantum K-means to the data.
+        
+        Args:
+            X: Training data
+            y: Ignored (unsupervised learning)
+            **kwargs: Additional fitting parameters
+            
+        Returns:
+            Self for method chaining
+
+        """
+        logger.info(f"Fitting QuantumKMeans to data of shape {X.shape}")
+
+        # Validate and preprocess data
+        super().fit(X, y, **kwargs)
+
+        # Normalize data if specified
+        if self.normalize_data:
+            X = self.scaler.fit_transform(X)
+
+        # Determine quantum circuit requirements
+        self.n_qubits = self._determine_qubits(X.shape[1])
+
+        # Initialize centroids
+        centroids = self._initialize_centroids(X)
+
+        # Reset convergence history
+        self.convergence_history = []
+
+        # Main K-means iteration loop
+        for iteration in range(self.max_iterations):
+            # Store old centroids for convergence check
+            old_centroids = centroids.copy()
+
+            # Compute distances and assign clusters
+            distances = self._compute_distances_batch(X, centroids)
+            labels = self._assign_clusters(distances)
+
+            # Update centroids
+            centroids = self._update_centroids(X, labels)
+
+            # Compute inertia
+            inertia = self._compute_inertia(X, labels, centroids)
+            self.convergence_history.append(inertia)
+
+            # Check convergence
+            if self._check_convergence(old_centroids, centroids):
+                logger.info(f"Converged after {iteration + 1} iterations")
+                break
+
+            if iteration % 10 == 0:
+                logger.info(f"Iteration {iteration}: Inertia = {inertia:.6f}")
+
+        # Store final results
+        self.cluster_centers_ = centroids
+        self.labels_ = labels
+        self.inertia_ = inertia
+        self.n_iter_ = iteration + 1
+
+        # Fit classical K-means for comparison
+        if self.classical_fallback:
+            try:
+                self.classical_kmeans.fit(X)
+            except Exception as e:
+                logger.warning(f"Classical K-means fitting failed: {e}")
+
+        self.is_fitted = True
+
+        logger.info(f"Quantum K-means completed. Final inertia: {self.inertia_:.6f}")
+
+        return self
+
+    def predict(self, X: np.ndarray, **kwargs) -> np.ndarray:
+        """Predict cluster labels for new data.
+        
+        Args:
+            X: Data to cluster
+            **kwargs: Additional parameters
+            
+        Returns:
+            Cluster labels
+
+        """
+        if not self.is_fitted:
+            raise ValueError("QuantumKMeans must be fitted before prediction")
+
+        # Normalize data if specified
+        if self.normalize_data:
+            X = self.scaler.transform(X)
+
+        # Compute distances to centroids
+        distances = self._compute_distances_batch(X, self.cluster_centers_)
+
+        # Assign to nearest cluster
+        return self._assign_clusters(distances)
+
+    def fit_predict(self, X: np.ndarray, y: Optional[np.ndarray] = None) -> np.ndarray:
+        """Fit K-means and return cluster labels."""
+        return self.fit(X, y).labels_
+
+    def transform(self, X: np.ndarray) -> np.ndarray:
+        """Transform data to cluster-distance space."""
+        if not self.is_fitted:
+            raise ValueError("QuantumKMeans must be fitted before transform")
+
+        # Normalize data if specified
+        if self.normalize_data:
+            X = self.scaler.transform(X)
+
+        # Return distances to all centroids
+        return self._compute_distances_batch(X, self.cluster_centers_)
+
+    def get_quantum_advantage_metrics(self) -> Dict[str, Any]:
+        """Analyze potential quantum advantage."""
+        if not self.is_fitted:
+            raise ValueError("Must fit model first")
+
+        n_features = self.cluster_centers_.shape[1]
+        n_samples = self.n_samples_
+
+        metrics = {
+            'data_dimension': n_features,
+            'n_samples': n_samples,
+            'n_clusters': self.n_clusters,
+            'quantum_circuit_qubits': self.n_qubits,
+            'encoding_efficiency': n_features / self.n_qubits if self.n_qubits > 0 else 1,
+        }
+
+        # Complexity estimates
+        classical_complexity = n_samples * self.n_clusters * n_features * self.n_iter_
+        quantum_complexity = n_samples * self.n_clusters * self.n_qubits * self.shots * self.n_iter_
+
+        metrics.update({
+            'classical_complexity_estimate': classical_complexity,
+            'quantum_complexity_estimate': quantum_complexity,
+            'theoretical_speedup': classical_complexity / quantum_complexity if quantum_complexity > 0 else 1,
+        })
+
+        return metrics
+
+    def compare_with_classical(self, X: np.ndarray, y_true: Optional[np.ndarray] = None) -> Dict[str, Any]:
+        """Compare quantum K-means results with classical K-means."""
+        if not self.is_fitted or not hasattr(self.classical_kmeans, 'cluster_centers_'):
+            raise ValueError("Both quantum and classical K-means must be fitted")
+
+        # Get predictions from both methods
+        quantum_labels = self.predict(X)
+        classical_labels = self.classical_kmeans.predict(X if not self.normalize_data
+                                                        else self.scaler.transform(X))
+
+        comparison = {
+            'quantum_inertia': self.inertia_,
+            'classical_inertia': self.classical_kmeans.inertia_,
+            'inertia_ratio': self.inertia_ / self.classical_kmeans.inertia_ if self.classical_kmeans.inertia_ > 0 else float('inf'),
+            'quantum_iterations': self.n_iter_,
+            'classical_iterations': self.classical_kmeans.n_iter_,
+        }
+
+        # Compute silhouette scores
+        try:
+            if len(np.unique(quantum_labels)) > 1:
+                quantum_silhouette = silhouette_score(X, quantum_labels)
+                comparison['quantum_silhouette'] = quantum_silhouette
+
+            if len(np.unique(classical_labels)) > 1:
+                classical_silhouette = silhouette_score(X, classical_labels)
+                comparison['classical_silhouette'] = classical_silhouette
+
+            if 'quantum_silhouette' in comparison and 'classical_silhouette' in comparison:
+                comparison['silhouette_ratio'] = quantum_silhouette / classical_silhouette
+
+        except Exception as e:
+            logger.warning(f"Silhouette score computation failed: {e}")
+
+        # Compare with ground truth if available
+        if y_true is not None:
+            try:
+                quantum_ari = adjusted_rand_score(y_true, quantum_labels)
+                classical_ari = adjusted_rand_score(y_true, classical_labels)
+
+                comparison.update({
+                    'quantum_adjusted_rand_score': quantum_ari,
+                    'classical_adjusted_rand_score': classical_ari,
+                    'ari_ratio': quantum_ari / classical_ari if classical_ari != 0 else float('inf'),
+                })
+
+            except Exception as e:
+                logger.warning(f"Adjusted rand score computation failed: {e}")
+
+        # Compare centroid similarities
+        centroid_distances = []
+        for i in range(min(len(self.cluster_centers_), len(self.classical_kmeans.cluster_centers_))):
+            dist = np.linalg.norm(self.cluster_centers_[i] - self.classical_kmeans.cluster_centers_[i])
+            centroid_distances.append(dist)
+
+        if centroid_distances:
+            comparison.update({
+                'centroid_distances': centroid_distances,
+                'mean_centroid_distance': np.mean(centroid_distances),
+                'max_centroid_distance': np.max(centroid_distances),
+            })
+
+        return comparison
+
+    def analyze_convergence(self) -> Dict[str, Any]:
+        """Analyze convergence properties."""
+        if not self.convergence_history:
+            return {'message': 'No convergence history available'}
+
+        inertias = np.array(self.convergence_history)
+
+        return {
+            'total_iterations': len(inertias),
+            'final_inertia': inertias[-1],
+            'initial_inertia': inertias[0],
+            'inertia_reduction': inertias[0] - inertias[-1] if len(inertias) > 0 else 0,
+            'convergence_rate': np.mean(np.diff(inertias)) if len(inertias) > 1 else 0,
+            'converged': len(inertias) < self.max_iterations,
+            'inertia_variance': np.var(inertias[-10:]) if len(inertias) >= 10 else np.var(inertias),
+        }
+
+    def get_params(self, deep: bool = True) -> Dict[str, Any]:
+        """Get quantum K-means parameters."""
+        params = super().get_params(deep)
+        params.update({
+            'n_clusters': self.n_clusters,
+            'method': self.method,
+            'distance_metric': self.distance_metric,
+            'encoding': self.encoding,
+            'max_iterations': self.max_iterations,
+            'tolerance': self.tolerance,
+            'init_method': self.init_method,
+            'classical_fallback': self.classical_fallback,
+            'normalize_data': self.normalize_data,
+            'random_state': self.random_state,
+        })
+        return params
+
+    def set_params(self, **params) -> 'QuantumKMeans':
+        """Set quantum K-means parameters."""
+        if self.is_fitted and any(key in params for key in
+                                 ['n_clusters', 'method', 'distance_metric', 'encoding']):
+            logger.warning("Changing core parameters requires refitting the model")
+            self.is_fitted = False
+
+        return super().set_params(**params)