Add quantum neural network and scientific domains

src/NeuroFlex/quantum_nn_module.py

@@ -0,0 +1,177 @@
+import jax
+import jax.numpy as jnp
+from jax import tree_util
+import flax.linen as nn
+import pennylane as qml
+import logging
+from typing import Callable, List, Tuple, Optional, Any, Dict
+from functools import partial
+from flax import struct
+
+class QuantumNeuralNetwork(nn.Module):
+    """
+    A quantum neural network module that combines classical and quantum computations.
+
+    This class implements a variational quantum circuit that can be used as a layer
+    in a hybrid quantum-classical neural network.
+
+    Attributes:
+        num_qubits (int): The number of qubits in the quantum circuit.
+        num_layers (int): The number of layers in the variational quantum circuit.
+        input_shape (Tuple[int, ...]): The shape of the input tensor.
+        output_shape (Tuple[int, ...]): The shape of the output tensor (excluding batch dimension).
+        max_retries (int): The maximum number of retries for quantum circuit execution.
+    """
+
+    num_qubits: int
+    num_layers: int
+    input_shape: Tuple[int, ...]
+    output_shape: Tuple[int, ...]
+    max_retries: int = 3
+    device: Optional[qml.Device] = None
+    qlayer: Optional[Callable] = None
+    vmap_qlayer: Optional[Callable] = None
+
+    def setup(self):
+        logging.info(f"Setting up QuantumNeuralNetwork with {self.num_qubits} qubits, {self.num_layers} layers, input shape {self.input_shape}, and output shape {self.output_shape}")
+        self._validate_init_params()
+
+        self.param('weights', nn.initializers.uniform(scale=0.1), (self.num_layers, self.num_qubits, 3))
+        try:
+            quantum_components = self._initialize_quantum_components()
+            self.device = quantum_components['device']
+            self.qlayer = quantum_components['qlayer']
+            self.vmap_qlayer = quantum_components['vmap_qlayer']
+            self.variable('quantum_components', 'components', lambda: quantum_components)
+        except Exception as e:
+            logging.error(f"Error initializing quantum components: {str(e)}")
+            fallback_components = self._fallback_initialization()
+            self.device = fallback_components['device']
+            self.qlayer = fallback_components['qlayer']
+            self.vmap_qlayer = fallback_components['vmap_qlayer']
+            self.variable('quantum_components', 'components', lambda: fallback_components)
+
+    def _validate_init_params(self):
+        if not isinstance(self.num_qubits, int) or self.num_qubits <= 0:
+            raise ValueError(f"Number of qubits must be a positive integer, got {self.num_qubits}")
+        if not isinstance(self.num_layers, int) or self.num_layers <= 0:
+            raise ValueError(f"Number of layers must be a positive integer, got {self.num_layers}")
+        if not isinstance(self.input_shape, tuple) or len(self.input_shape) != 2 or self.input_shape[1] != self.num_qubits:
+            raise ValueError(f"Invalid input_shape: {self.input_shape}. Expected shape (batch_size, {self.num_qubits})")
+        if not isinstance(self.output_shape, tuple) or len(self.output_shape) != 1 or self.output_shape[0] != self.num_qubits:
+            raise ValueError(f"Invalid output_shape: {self.output_shape}. Expected shape ({self.num_qubits},)")
+
+    def _initialize_quantum_components(self):
+        try:
+            self.device = qml.device("default.qubit", wires=self.num_qubits)
+            self.qlayer = qml.QNode(self.quantum_circuit, self.device, interface="jax")
+            self.vmap_qlayer = jax.vmap(self.qlayer, in_axes=(0, None))
+            logging.info("Quantum components created successfully")
+            return {
+                'device': self.device,
+                'qlayer': self.qlayer,
+                'vmap_qlayer': self.vmap_qlayer
+            }
+        except Exception as e:
+            logging.error(f"Error creating quantum components: {str(e)}")
+            return self._fallback_initialization()
+
+    def quantum_circuit(self, inputs: jnp.ndarray, weights: jnp.ndarray) -> List[qml.measurements.ExpectationMP]:
+        qml.AngleEmbedding(inputs, wires=range(self.num_qubits))
+        for l in range(self.num_layers):
+            qml.StronglyEntanglingLayers(weights[l], wires=range(self.num_qubits))
+        return [qml.expval(qml.PauliZ(i)) for i in range(self.num_qubits)]
+
+    def validate_input_shape(self, x: jnp.ndarray) -> None:
+        if len(x.shape) != 2 or x.shape[1] != self.num_qubits:
+            raise ValueError(f"Input shape {x.shape} does not match expected shape (batch_size, {self.num_qubits})")
+
+    def __call__(self, x: jnp.ndarray, deterministic: bool = False) -> jnp.ndarray:
+        try:
+            self.validate_input_shape(x)
+            if jnp.any(jnp.isnan(x)) or jnp.any(jnp.isinf(x)):
+                raise ValueError(f"Input contains NaN or Inf values: {x}")
+
+            logging.debug(f"Executing quantum circuit with input shape: {x.shape}")
+            if self.vmap_qlayer is None:
+                logging.warning("Quantum components not initialized. Attempting initialization.")
+                self._initialize_quantum_components()
+                if self.vmap_qlayer is None:
+                    logging.error("Quantum components initialization failed. Using fallback.")
+                    return self._fallback_output(x)
+
+            result_array = self._execute_quantum_circuit(x)
+
+            expected_shape = (x.shape[0],) + self.output_shape
+            if result_array.shape != expected_shape:
+                logging.warning(f"Output shape mismatch. Expected {expected_shape}, got {result_array.shape}. Reshaping.")
+                result_array = jnp.reshape(result_array, expected_shape)
+
+            result_array = jnp.clip(result_array, -1, 1)
+            logging.info(f"Quantum circuit executed successfully. Input shape: {x.shape}, Output shape: {result_array.shape}")
+            return result_array
+        except ValueError as ve:
+            logging.error(f"ValueError during quantum circuit execution: {str(ve)}")
+            return self._fallback_output(x)
+        except Exception as e:
+            logging.error(f"Unexpected error during quantum circuit execution: {str(e)}")
+            return self._fallback_output(x)
+
+    def _execute_quantum_circuit(self, x: jnp.ndarray) -> jnp.ndarray:
+        weights = self.variable('params', 'weights').value
+        for attempt in range(self.max_retries):
+            try:
+                logging.debug(f"Attempt {attempt + 1}/{self.max_retries} to execute quantum circuit")
+                if self.vmap_qlayer is None:
+                    raise ValueError("Quantum components not properly initialized")
+                result = self.vmap_qlayer(x, weights)
+                result_array = jnp.array(result)
+                if jnp.all(jnp.isfinite(result_array)):
+                    logging.info(f"Quantum circuit execution successful on attempt {attempt + 1}")
+                    return result_array
+                else:
+                    raise ValueError("Quantum circuit produced non-finite values")
+            except Exception as e:
+                logging.warning(f"Quantum circuit execution failed on attempt {attempt + 1}: {str(e)}")
+                if attempt == self.max_retries - 1:
+                    logging.error("Max retries reached. Quantum circuit execution failed.")
+                    return self._fallback_output(x)
+        return self._fallback_output(x)  # Ensure a return value if loop completes
+
+    def _fallback_output(self, x: jnp.ndarray) -> jnp.ndarray:
+        fallback = jnp.zeros((x.shape[0],) + self.output_shape)
+        noise = jax.random.normal(jax.random.PRNGKey(0), fallback.shape) * 0.1
+        return jnp.clip(fallback + noise, -1, 1)
+
+    def _fallback_initialization(self):
+        logging.warning("Falling back to classical initialization")
+        fallback_components = {
+            'device': None,
+            'qlayer': lambda x, w: jnp.zeros(self.output_shape),
+            'vmap_qlayer': jax.vmap(lambda x, w: jnp.zeros(self.output_shape), in_axes=(0, None))
+        }
+        logging.info("Classical fallback initialization completed")
+        self.sow('quantum_components', 'components', fallback_components)
+        return fallback_components
+
+    def reinitialize_device(self):
+        try:
+            new_device = qml.device("default.qubit", wires=self.num_qubits)
+            new_qlayer = qml.QNode(self.quantum_circuit, new_device, interface="jax")
+            new_vmap_qlayer = jax.vmap(new_qlayer, in_axes=(0, None))
+            new_components = {
+                'device': new_device,
+                'qlayer': new_qlayer,
+                'vmap_qlayer': new_vmap_qlayer
+            }
+            self.variable('quantum_components', 'components', lambda: new_components)
+            logging.info("Quantum device reinitialized successfully")
+        except Exception as e:
+            logging.error(f"Error reinitializing quantum device: {str(e)}")
+            fallback_components = self._fallback_initialization()
+            self.variable('quantum_components', 'components', lambda: fallback_components)
+        return self.variable('quantum_components', 'components').value
+
+@partial(jax.jit, static_argnums=(0, 1, 2, 3))
+def create_quantum_nn(num_qubits: int, num_layers: int, input_shape: Tuple[int, ...], output_shape: Tuple[int, ...]) -> QuantumNeuralNetwork:
+    return QuantumNeuralNetwork(num_qubits=num_qubits, num_layers=num_layers, input_shape=input_shape, output_shape=output_shape)

src/NeuroFlex/scientific_domains/quantum_domains.py

@@ -0,0 +1,14 @@
+import jax.numpy as jnp
+
+class QuantumDomains:
+    def __init__(self):
+        # Placeholder initialization
+        pass
+
+    def simulate(self, state):
+        # Placeholder quantum simulation
+        return jnp.array(state)
+
+    def measure(self, state):
+        # Placeholder measurement
+        return jnp.abs(state)**2

src/NeuroFlex/tensorflow_module.py

@@ -0,0 +1,52 @@
+# TensorFlow specific implementations will go here
+
+import tensorflow as tf
+import keras
+
+# Example model using TensorFlow
+class TensorFlowModel(keras.Model):
+    def __init__(self, features):
+        super(TensorFlowModel, self).__init__()
+        self.layers_ = keras.Sequential([
+            keras.layers.Dense(100, activation='relu'),
+            keras.layers.Dense(features),
+        ])
+
+    def call(self, inputs):
+        return self.layers_(inputs)
+
+# Training function
+@tf.function
+def train_tf_model(model, X, y, epochs=10, lr=0.001):
+    optimizer = keras.optimizers.Adam(learning_rate=lr)
+    loss_fn = keras.losses.SparseCategoricalCrossentropy(from_logits=True)
+
+    @tf.function
+    def train_step(x, y):
+        with tf.GradientTape() as tape:
+            logits = model(x, training=True)
+            loss = loss_fn(y, logits)
+        gradients = tape.gradient(loss, model.trainable_variables)
+        optimizer.apply_gradients(zip(gradients, model.trainable_variables))
+        return loss
+
+    for epoch in range(epochs):
+        loss = train_step(X, y)
+        if epoch % 10 == 0:
+            print(f"Epoch {epoch}, Loss: {loss.numpy()}")
+
+    return model
+
+# Decorator for distributed training
+def distribute(strategy):
+    def decorator(func):
+        def wrapper(*args, **kwargs):
+            return strategy.run(func, args=args, kwargs=kwargs)
+        return wrapper
+    return decorator
+
+# Example usage of distribute decorator
+# @distribute(tf.distribute.MirroredStrategy())
+# def distributed_train_step(model, x, y):
+#     # Your distributed training logic here
+#     pass