superquantx 0.1.0__py3-none-any.whl

superquantx/algorithms/quantum_pca.py

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+"""Quantum Principal Component Analysis (QPCA) implementation.
+
+This module provides quantum algorithms for principal component analysis,
+including quantum matrix diagonalization and dimensionality reduction.
+"""
+
+import logging
+from typing import Any, Dict, Optional, Tuple, Union
+
+import numpy as np
+from sklearn.decomposition import PCA
+from sklearn.preprocessing import StandardScaler
+
+from .base_algorithm import UnsupervisedQuantumAlgorithm
+
+
+logger = logging.getLogger(__name__)
+
+class QuantumPCA(UnsupervisedQuantumAlgorithm):
+    """Quantum Principal Component Analysis for dimensionality reduction.
+    
+    This implementation uses quantum algorithms to perform PCA, potentially
+    offering exponential speedup for certain types of data matrices.
+    
+    The algorithm can use different quantum approaches:
+    - Quantum Matrix Inversion: For density matrix diagonalization
+    - Variational Quantum Eigensolver: For finding principal eigenvectors
+    - Quantum Phase Estimation: For eigenvalue extraction
+    - Quantum Singular Value Decomposition: Direct SVD approach
+    
+    Args:
+        backend: Quantum backend for circuit execution
+        n_components: Number of principal components to extract
+        method: Quantum method ('vqe', 'phase_estimation', 'matrix_inversion', 'qsvd')
+        encoding: Data encoding method ('amplitude', 'dense', 'sparse')
+        max_iterations: Maximum iterations for variational methods
+        tolerance: Convergence tolerance
+        shots: Number of measurement shots
+        classical_fallback: Use classical PCA if quantum fails
+        **kwargs: Additional parameters
+        
+    Example:
+        >>> qpca = QuantumPCA(backend='pennylane', n_components=3, method='vqe')
+        >>> qpca.fit(X_train)
+        >>> X_reduced = qpca.transform(X_test)
+        >>> X_reconstructed = qpca.inverse_transform(X_reduced)
+
+    """
+
+    def __init__(
+        self,
+        backend: Union[str, Any],
+        n_components: int = 2,
+        method: str = 'vqe',
+        encoding: str = 'amplitude',
+        max_iterations: int = 1000,
+        tolerance: float = 1e-6,
+        shots: int = 1024,
+        classical_fallback: bool = True,
+        normalize_data: bool = True,
+        **kwargs
+    ) -> None:
+        super().__init__(backend=backend, shots=shots, **kwargs)
+
+        self.n_components = n_components
+        self.method = method
+        self.encoding = encoding
+        self.max_iterations = max_iterations
+        self.tolerance = tolerance
+        self.classical_fallback = classical_fallback
+        self.normalize_data = normalize_data
+
+        # PCA components
+        self.components_ = None
+        self.eigenvalues_ = None
+        self.mean_ = None
+        self.explained_variance_ = None
+        self.explained_variance_ratio_ = None
+
+        # Quantum-specific attributes
+        self.density_matrix_ = None
+        self.quantum_state_ = None
+        self.n_qubits = None
+
+        # Classical components for fallback/comparison
+        self.scaler = StandardScaler() if normalize_data else None
+        self.classical_pca = PCA(n_components=n_components)
+
+        # Method-specific parameters
+        self.vqe_params = None
+        self.convergence_history = []
+
+        logger.info(f"Initialized QuantumPCA with method={method}, n_components={n_components}")
+
+    def _prepare_data_matrix(self, X: np.ndarray) -> np.ndarray:
+        """Prepare data matrix for quantum processing."""
+        if self.normalize_data:
+            X = self.scaler.fit_transform(X)
+
+        # Center the data
+        self.mean_ = np.mean(X, axis=0)
+        X_centered = X - self.mean_
+
+        return X_centered
+
+    def _create_density_matrix(self, X: np.ndarray) -> np.ndarray:
+        """Create density matrix from data."""
+        # Compute covariance matrix
+        n_samples = X.shape[0]
+        cov_matrix = (X.T @ X) / (n_samples - 1)
+
+        # Convert to density matrix (normalized)
+        trace = np.trace(cov_matrix)
+        if trace > 0:
+            density_matrix = cov_matrix / trace
+        else:
+            density_matrix = cov_matrix
+
+        self.density_matrix_ = density_matrix
+        return density_matrix
+
+    def _determine_qubits(self, n_features: int) -> int:
+        """Determine number of qubits needed."""
+        if self.encoding == 'amplitude':
+            return int(np.ceil(np.log2(n_features)))
+        elif self.encoding == 'dense':
+            return n_features
+        else:
+            return int(np.ceil(np.log2(n_features)))
+
+    def _encode_density_matrix(self, density_matrix: np.ndarray) -> Any:
+        """Encode density matrix into quantum state."""
+        try:
+            if hasattr(self.backend, 'encode_density_matrix'):
+                return self.backend.encode_density_matrix(
+                    density_matrix=density_matrix,
+                    encoding=self.encoding,
+                    n_qubits=self.n_qubits
+                )
+            else:
+                return self._fallback_encoding(density_matrix)
+        except Exception as e:
+            logger.error(f"Failed to encode density matrix: {e}")
+            return self._fallback_encoding(density_matrix)
+
+    def _fallback_encoding(self, density_matrix: np.ndarray) -> Any:
+        """Fallback encoding implementation."""
+        logger.warning("Using fallback density matrix encoding")
+        return None
+
+    def _quantum_eigensolver_vqe(self, density_matrix: np.ndarray) -> Tuple[np.ndarray, np.ndarray]:
+        """Use VQE to find principal eigenvectors and eigenvalues."""
+        logger.info("Running VQE for quantum PCA")
+
+        try:
+            if hasattr(self.backend, 'run_pca_vqe'):
+                result = self.backend.run_pca_vqe(
+                    density_matrix=density_matrix,
+                    n_components=self.n_components,
+                    max_iterations=self.max_iterations,
+                    tolerance=self.tolerance,
+                    shots=self.shots
+                )
+
+                eigenvalues = result.get('eigenvalues', np.zeros(self.n_components))
+                eigenvectors = result.get('eigenvectors', np.eye(density_matrix.shape[0], self.n_components))
+                self.convergence_history = result.get('convergence_history', [])
+
+                return eigenvalues, eigenvectors
+            else:
+                return self._fallback_vqe_eigensolver(density_matrix)
+
+        except Exception as e:
+            logger.error(f"VQE eigensolver failed: {e}")
+            return self._fallback_vqe_eigensolver(density_matrix)
+
+    def _fallback_vqe_eigensolver(self, density_matrix: np.ndarray) -> Tuple[np.ndarray, np.ndarray]:
+        """Fallback VQE implementation using classical eigensolver."""
+        logger.warning("Using classical fallback for VQE eigensolver")
+        eigenvals, eigenvecs = np.linalg.eigh(density_matrix)
+        # Sort by eigenvalue magnitude (descending)
+        idx = np.argsort(eigenvals)[::-1]
+        return eigenvals[idx][:self.n_components], eigenvecs[:, idx][:, :self.n_components]
+
+    def _quantum_phase_estimation(self, density_matrix: np.ndarray) -> Tuple[np.ndarray, np.ndarray]:
+        """Use quantum phase estimation for eigenvalue extraction."""
+        logger.info("Running quantum phase estimation for PCA")
+
+        try:
+            if hasattr(self.backend, 'run_phase_estimation_pca'):
+                result = self.backend.run_phase_estimation_pca(
+                    density_matrix=density_matrix,
+                    n_components=self.n_components,
+                    precision_bits=8,
+                    shots=self.shots
+                )
+
+                eigenvalues = result.get('eigenvalues', np.zeros(self.n_components))
+                eigenvectors = result.get('eigenvectors', np.eye(density_matrix.shape[0], self.n_components))
+
+                return eigenvalues, eigenvectors
+            else:
+                return self._fallback_phase_estimation(density_matrix)
+
+        except Exception as e:
+            logger.error(f"Quantum phase estimation failed: {e}")
+            return self._fallback_phase_estimation(density_matrix)
+
+    def _fallback_phase_estimation(self, density_matrix: np.ndarray) -> Tuple[np.ndarray, np.ndarray]:
+        """Fallback phase estimation using classical methods."""
+        logger.warning("Using classical fallback for phase estimation")
+        return self._fallback_vqe_eigensolver(density_matrix)
+
+    def _quantum_svd(self, X: np.ndarray) -> Tuple[np.ndarray, np.ndarray]:
+        """Quantum singular value decomposition approach."""
+        logger.info("Running quantum SVD for PCA")
+
+        try:
+            if hasattr(self.backend, 'run_quantum_svd'):
+                result = self.backend.run_quantum_svd(
+                    data_matrix=X,
+                    n_components=self.n_components,
+                    shots=self.shots
+                )
+
+                singular_values = result.get('singular_values', np.zeros(self.n_components))
+                components = result.get('components', np.eye(X.shape[1], self.n_components))
+
+                # Convert singular values to eigenvalues
+                eigenvalues = singular_values ** 2 / (X.shape[0] - 1)
+
+                return eigenvalues, components.T
+            else:
+                return self._fallback_svd(X)
+
+        except Exception as e:
+            logger.error(f"Quantum SVD failed: {e}")
+            return self._fallback_svd(X)
+
+    def _fallback_svd(self, X: np.ndarray) -> Tuple[np.ndarray, np.ndarray]:
+        """Fallback SVD using classical methods."""
+        logger.warning("Using classical fallback for SVD")
+        U, s, Vt = np.linalg.svd(X, full_matrices=False)
+        eigenvalues = (s ** 2) / (X.shape[0] - 1)
+        return eigenvalues[:self.n_components], Vt[:self.n_components].T
+
+    def _quantum_matrix_inversion(self, density_matrix: np.ndarray) -> Tuple[np.ndarray, np.ndarray]:
+        """Quantum matrix inversion approach."""
+        logger.info("Running quantum matrix inversion for PCA")
+
+        try:
+            if hasattr(self.backend, 'quantum_matrix_inversion_pca'):
+                result = self.backend.quantum_matrix_inversion_pca(
+                    density_matrix=density_matrix,
+                    n_components=self.n_components,
+                    condition_threshold=1e-6,
+                    shots=self.shots
+                )
+
+                eigenvalues = result.get('eigenvalues', np.zeros(self.n_components))
+                eigenvectors = result.get('eigenvectors', np.eye(density_matrix.shape[0], self.n_components))
+
+                return eigenvalues, eigenvectors
+            else:
+                return self._fallback_matrix_inversion(density_matrix)
+
+        except Exception as e:
+            logger.error(f"Quantum matrix inversion failed: {e}")
+            return self._fallback_matrix_inversion(density_matrix)
+
+    def _fallback_matrix_inversion(self, density_matrix: np.ndarray) -> Tuple[np.ndarray, np.ndarray]:
+        """Fallback matrix inversion using classical methods."""
+        logger.warning("Using classical fallback for matrix inversion")
+        return self._fallback_vqe_eigensolver(density_matrix)
+
+    def fit(self, X: np.ndarray, y: Optional[np.ndarray] = None, **kwargs) -> 'QuantumPCA':
+        """Fit quantum PCA to the data.
+        
+        Args:
+            X: Training data
+            y: Ignored (unsupervised learning)
+            **kwargs: Additional fitting parameters
+            
+        Returns:
+            Self for method chaining
+
+        """
+        logger.info(f"Fitting QuantumPCA to data of shape {X.shape}")
+
+        # Validate and preprocess data
+        super().fit(X, y, **kwargs)
+
+        # Prepare data
+        X_processed = self._prepare_data_matrix(X)
+
+        # Determine quantum circuit size
+        self.n_qubits = self._determine_qubits(X.shape[1])
+
+        # Choose quantum method
+        if self.method == 'vqe':
+            density_matrix = self._create_density_matrix(X_processed)
+            eigenvalues, eigenvectors = self._quantum_eigensolver_vqe(density_matrix)
+        elif self.method == 'phase_estimation':
+            density_matrix = self._create_density_matrix(X_processed)
+            eigenvalues, eigenvectors = self._quantum_phase_estimation(density_matrix)
+        elif self.method == 'matrix_inversion':
+            density_matrix = self._create_density_matrix(X_processed)
+            eigenvalues, eigenvectors = self._quantum_matrix_inversion(density_matrix)
+        elif self.method == 'qsvd':
+            eigenvalues, eigenvectors = self._quantum_svd(X_processed)
+        else:
+            raise ValueError(f"Unknown quantum PCA method: {self.method}")
+
+        # Store results
+        self.eigenvalues_ = eigenvalues
+        self.components_ = eigenvectors.T  # Store as rows
+        self.explained_variance_ = eigenvalues
+
+        # Calculate explained variance ratio
+        total_variance = np.sum(eigenvalues) if np.sum(eigenvalues) > 0 else 1.0
+        self.explained_variance_ratio_ = eigenvalues / total_variance
+
+        # Fit classical PCA for comparison/fallback
+        if self.classical_fallback:
+            try:
+                self.classical_pca.fit(X_processed)
+            except Exception as e:
+                logger.warning(f"Classical PCA fitting failed: {e}")
+
+        self.is_fitted = True
+
+        logger.info(f"Quantum PCA completed. Explained variance ratio: {self.explained_variance_ratio_}")
+
+        return self
+
+    def transform(self, X: np.ndarray) -> np.ndarray:
+        """Transform data to lower dimensional space.
+        
+        Args:
+            X: Data to transform
+            
+        Returns:
+            Transformed data
+
+        """
+        if not self.is_fitted:
+            raise ValueError("QuantumPCA must be fitted before transform")
+
+        # Preprocess data
+        if self.normalize_data:
+            X = self.scaler.transform(X)
+
+        # Center data
+        X_centered = X - self.mean_
+
+        # Project onto principal components
+        X_transformed = X_centered @ self.components_.T
+
+        return X_transformed
+
+    def inverse_transform(self, X_transformed: np.ndarray) -> np.ndarray:
+        """Reconstruct data from lower dimensional representation.
+        
+        Args:
+            X_transformed: Transformed data
+            
+        Returns:
+            Reconstructed data
+
+        """
+        if not self.is_fitted:
+            raise ValueError("QuantumPCA must be fitted before inverse_transform")
+
+        # Reconstruct in original space
+        X_reconstructed = X_transformed @ self.components_
+
+        # Add back the mean
+        X_reconstructed += self.mean_
+
+        # Inverse scaling if applied
+        if self.normalize_data:
+            X_reconstructed = self.scaler.inverse_transform(X_reconstructed)
+
+        return X_reconstructed
+
+    def fit_transform(self, X: np.ndarray, y: Optional[np.ndarray] = None) -> np.ndarray:
+        """Fit PCA and transform data in one step."""
+        return self.fit(X, y).transform(X)
+
+    def predict(self, X: np.ndarray, **kwargs) -> np.ndarray:
+        """Transform data (alias for transform method)."""
+        return self.transform(X)
+
+    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.components_.shape[1]
+
+        metrics = {
+            'data_dimension': n_features,
+            'reduced_dimension': self.n_components,
+            'compression_ratio': n_features / self.n_components,
+            'quantum_circuit_qubits': self.n_qubits,
+            'quantum_vs_classical_qubits': self.n_qubits / int(np.ceil(np.log2(n_features))),
+        }
+
+        # Potential speedup estimates (theoretical)
+        classical_complexity = n_features ** 3  # O(d^3) for eigendecomposition
+        quantum_complexity = self.n_qubits ** 2 * np.log(n_features)  # Estimated quantum complexity
+
+        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) -> Dict[str, Any]:
+        """Compare quantum PCA results with classical PCA."""
+        if not self.is_fitted or not hasattr(self.classical_pca, 'components_'):
+            raise ValueError("Both quantum and classical PCA must be fitted")
+
+        # Transform data with both methods
+        X_quantum = self.transform(X)
+        X_classical = self.classical_pca.transform(X - self.mean_)
+
+        # Compute reconstruction errors
+        X_quantum_reconstructed = self.inverse_transform(X_quantum)
+        X_classical_reconstructed = self.classical_pca.inverse_transform(X_classical) + self.mean_
+
+        quantum_error = np.mean((X - X_quantum_reconstructed) ** 2)
+        classical_error = np.mean((X - X_classical_reconstructed) ** 2)
+
+        # Compare explained variance
+        quantum_var_ratio = np.sum(self.explained_variance_ratio_)
+        classical_var_ratio = np.sum(self.classical_pca.explained_variance_ratio_)
+
+        # Component similarity (using absolute cosine similarity)
+        component_similarities = []
+        min_components = min(self.n_components, len(self.classical_pca.components_))
+
+        for i in range(min_components):
+            # Cosine similarity between components
+            cos_sim = np.abs(np.dot(self.components_[i], self.classical_pca.components_[i]))
+            cos_sim /= (np.linalg.norm(self.components_[i]) * np.linalg.norm(self.classical_pca.components_[i]))
+            component_similarities.append(cos_sim)
+
+        return {
+            'quantum_reconstruction_error': quantum_error,
+            'classical_reconstruction_error': classical_error,
+            'error_ratio': quantum_error / classical_error if classical_error > 0 else float('inf'),
+            'quantum_variance_explained': quantum_var_ratio,
+            'classical_variance_explained': classical_var_ratio,
+            'variance_explained_ratio': quantum_var_ratio / classical_var_ratio if classical_var_ratio > 0 else float('inf'),
+            'component_similarities': component_similarities,
+            'mean_component_similarity': np.mean(component_similarities) if component_similarities else 0,
+        }
+
+    def analyze_convergence(self) -> Dict[str, Any]:
+        """Analyze convergence properties of the quantum algorithm."""
+        if not self.convergence_history:
+            return {'message': 'No convergence history available'}
+
+        convergence_data = np.array(self.convergence_history)
+
+        return {
+            'total_iterations': len(convergence_data),
+            'final_cost': convergence_data[-1],
+            'initial_cost': convergence_data[0],
+            'cost_reduction': convergence_data[0] - convergence_data[-1],
+            'converged': abs(convergence_data[-1] - convergence_data[-2]) < self.tolerance if len(convergence_data) > 1 else False,
+            'convergence_rate': np.mean(np.diff(convergence_data)) if len(convergence_data) > 1 else 0,
+        }
+
+    def get_params(self, deep: bool = True) -> Dict[str, Any]:
+        """Get quantum PCA parameters."""
+        params = super().get_params(deep)
+        params.update({
+            'n_components': self.n_components,
+            'method': self.method,
+            'encoding': self.encoding,
+            'max_iterations': self.max_iterations,
+            'tolerance': self.tolerance,
+            'classical_fallback': self.classical_fallback,
+            'normalize_data': self.normalize_data,
+        })
+        return params
+
+    def set_params(self, **params) -> 'QuantumPCA':
+        """Set quantum PCA parameters."""
+        if self.is_fitted and any(key in params for key in
+                                 ['n_components', 'method', 'encoding']):
+            logger.warning("Changing core parameters requires refitting the model")
+            self.is_fitted = False
+
+        return super().set_params(**params)