vGe0.1/optimize_qkernel_vare.py

import numpy as np
import os
import time
import gc

# --- 1. ENVIRONMENT ---
os.environ["OMP_NUM_THREADS"] = "4"       
os.environ["RAYON_NUM_THREADS"] = "4"     
os.environ["QISKIT_PARALLEL"] = "TRUE"    

from sklearn.svm import SVC
from sklearn.metrics import roc_auc_score
from qiskit import transpile 
from qiskit.circuit import ParameterVector
from qiskit.circuit.library import ZZFeatureMap, RealAmplitudes
from qiskit_machine_learning.utils.loss_functions import SVCLoss
from qiskit_algorithms.optimizers import COBYLA
from qiskit_aer import AerSimulator

# --- CONFIGURATION ---
N_QUBITS = 8         
TRAIN_SIZE = 600     
TEST_SIZE = 300
MAX_ITERS = 50       

OUTPUT_DIR = "optimized_kernel_bypass_results"
if not os.path.exists(OUTPUT_DIR):
    os.makedirs(OUTPUT_DIR)

def main():
    print(f"🚀 Starting Quantum Kernel Optimization (MATH BYPASS V4)...")
    print(f"   ⚡ Strategy: Explicit 'save_statevector' instruction added.")

    # 1. LOAD DATA
    possible_paths = ['vG.0.1/qgan_data_optimized.npz', 'qgan_data_optimized.npz']
    data_path = next((p for p in possible_paths if os.path.exists(p)), None)
    if not data_path: 
        print("❌ Error: qgan_data_optimized.npz not found.")
        return

    data = np.load(data_path)
    X_train_full = data['X_train']
    y_train_full = data['y_train']
    X_test_full = data['X_test']
    y_test_full = data['y_test']

    # 2. SUBSAMPLE
    pos_idx = np.where(y_train_full == 1)[0]
    neg_idx = np.where(y_train_full == 0)[0]
    n_pos = min(len(pos_idx), TRAIN_SIZE // 2)
    n_neg = min(len(neg_idx), TRAIN_SIZE // 2)
    
    train_idx = np.concatenate([
        np.random.choice(pos_idx, n_pos, replace=False),
        np.random.choice(neg_idx, n_neg, replace=False)
    ])
    np.random.shuffle(train_idx)
    
    X_train = X_train_full[train_idx]
    y_train = y_train_full[train_idx]
    X_test = X_test_full[:TEST_SIZE]
    y_test = y_test_full[:TEST_SIZE]

    # Free memory
    del data, X_train_full, y_train_full, X_test_full, y_test_full
    gc.collect()

    # 3. SETUP CIRCUIT & BACKEND
    print("   ⚛️  Building Circuit...")
    fm = ZZFeatureMap(N_QUBITS, reps=2, entanglement='linear')
    ansatz = RealAmplitudes(N_QUBITS, reps=1)
    combined = fm.compose(ansatz)
    
    # --- THE FIX: FORCE SIMULATOR TO SAVE DATA ---
    combined.save_statevector()  # <--- CRITICAL LINE
    
    backend = AerSimulator(method='statevector', max_parallel_threads=4)
    transpiled = transpile(combined, backend, optimization_level=1) 

    # 4. CUSTOM OBJECTIVE FUNCTION
    loss_func = SVCLoss(C=1.0, gamma='auto')
    
    def evaluate_kernel(theta):
        theta_batch = np.tile(theta, (len(X_train), 1))
        full_batch_params = np.hstack([X_train, theta_batch])
        
        # Wrapped lists for Aer safety
        binds = []
        for row in full_batch_params:
            bind_dict = dict(zip(combined.parameters, [[float(x)] for x in row]))
            binds.append(bind_dict)
        
        circuits = [transpiled] * len(X_train)
        
        job = backend.run(circuits, parameter_binds=binds)
        result = job.result()
        
        # Now this will work because we added save_statevector()
        statevectors = np.array([result.get_statevector(i) for i in range(len(X_train))])
        
        kernel_matrix = np.abs(statevectors @ statevectors.conj().T)**2
        return kernel_matrix

    def objective(theta):
        try:
            K = evaluate_kernel(theta)
            svc = SVC(kernel='precomputed', C=1.0)
            svc.fit(K, y_train)
            score = svc.score(K, y_train)
            loss = 1.0 - score
            return loss
        except Exception as e:
            print(f"      ⚠️ Warning: Objective failed ({e}). Returning high loss.")
            return 1.0

    # 5. OPTIMIZATION LOOP
    print("   🧠 Optimizing Geometry (COBYLA)...")
    optimizer = COBYLA(maxiter=MAX_ITERS)
    
    n_train_params = len(ansatz.parameters)
    initial_theta = np.random.random(n_train_params) * 0.1
    
    start_time = time.time()
    history = []
    
    def callback(x):
        pass 

    res = optimizer.minimize(objective, x0=initial_theta)
    
    print(f"   ✅ Optimization Complete in {time.time() - start_time:.1f}s")
    
    # 6. FINAL EVALUATION
    print("   🏆 Evaluating Final Kernel...")
    optimal_theta = res.x
    
    # Helper to re-use logic
    def get_statevectors(data_x, theta):
        theta_batch = np.tile(theta, (len(data_x), 1))
        full_params = np.hstack([data_x, theta_batch])
        
        binds = []
        for row in full_params:
            binds.append(dict(zip(combined.parameters, [[float(x)] for x in row])))
            
        job = backend.run([transpiled] * len(data_x), parameter_binds=binds)
        return np.array([job.result().get_statevector(i) for i in range(len(data_x))])

    statevectors_train = get_statevectors(X_train, optimal_theta)
    statevectors_test = get_statevectors(X_test, optimal_theta)
    
    K_train = np.abs(statevectors_train @ statevectors_train.conj().T)**2
    K_test = np.abs(statevectors_test @ statevectors_train.conj().T)**2
    
    qsvc = SVC(kernel='precomputed', probability=True)
    qsvc.fit(K_train, y_train)
    
    test_probs = qsvc.predict_proba(K_test)[:, 1]
    test_auc = roc_auc_score(y_test, test_probs)
    
    print("\n" + "="*40)
    print("🚀 MATH BYPASS KERNEL RESULTS")
    print("="*40)
    print(f"✅ Test AUC:      {test_auc:.4f}")
    print(f"📉 Linear Base:   0.7500")
    print("="*40)
    
    np.save(f"{OUTPUT_DIR}/optimized_weights_bypass.npy", optimal_theta)

if __name__ == "__main__":
    main()