Add SamplerQNN class using terra primitives (#436)

* Add primitives branch to CI workflow

* added pocs

* init fixed

* more init

* Add qnns PoC

* Establish qnn branch

* Add fwd unit test

* Refactor sampler qnn

* Undo kernel changes

* Start adding new type hint style

* Move to neural_networks

* Runnable tests

* Update typehints, refactor

* Add new unittests, fix code

* Add gradient unit test

* Add torch tests

* Remove unwanted change circuitQNN

* Remove utils

* Fix style, lint

* Add VQC

* Fix mypy

* fix mypy

* fix mypy

* fix mypy

* Restore workflow

* Restore workflow

* Update .github/workflows/main.yml

* Fix mypy

* Fix CI (hopefully)

* Update requirements

* Add sparse support

* Fix style etc

* Add type ignore

* Fix style?

* skip test if not sparse

* Add type ignore

* Fix mypy

* Make keyword args

* Make keyword args

* Apply review comments

* Fix tests, final refactor, add docstring

* Add Sampler QNN

* Update qiskit_machine_learning/algorithms/classifiers/vqc.py

Co-authored-by: Steve Wood <[email protected]>

* Apply reviews vqc

* Apply reviews

* Fix neko test

* Fix spell check

* Update qiskit_machine_learning/neural_networks/sampler_qnn.py

* Add try-catch

* Add deprecations

* Update tests

* Fix tests

* Filter warnings

* Fix filter

* fix black, pylint

* update docstring

* pulled the method up, modern type hints

* fix spell

* Update qiskit_machine_learning/neural_networks/sampler_qnn.py

Co-authored-by: Steve Wood <[email protected]>

* Update qiskit_machine_learning/neural_networks/sampler_qnn.py

Co-authored-by: Steve Wood <[email protected]>

* code review

Co-authored-by: Manoel Marques <[email protected]>
Co-authored-by: Gian Gentinetta <[email protected]>
Co-authored-by: Anton Dekusar <[email protected]>
Co-authored-by: Steve Wood <[email protected]>
Co-authored-by: Anton Dekusar <[email protected]>

Author: 5 people

qiskit_machine_learning/algorithms/classifiers/vqc.py

@@ -12,16 +12,18 @@
 """An implementation of variational quantum classifier."""
 
 from __future__ import annotations
-from typing import Callable, cast
+from typing import Callable
 
 import numpy as np
 
 from qiskit import QuantumCircuit
 from qiskit.providers import Backend
 from qiskit.utils import QuantumInstance
 from qiskit.algorithms.optimizers import Optimizer, OptimizerResult
+from qiskit.primitives import BaseSampler
 
-from ...neural_networks import CircuitQNN
+from ...deprecation import warn_deprecated, DeprecatedType
+from ...neural_networks import CircuitQNN, SamplerQNN
 from ...utils import derive_num_qubits_feature_map_ansatz
 from ...utils.loss_functions import Loss
 
@@ -56,32 +58,42 @@ def __init__(
         quantum_instance: QuantumInstance | Backend | None = None,
         initial_point: np.ndarray | None = None,
         callback: Callable[[np.ndarray, float], None] | None = None,
+        *,
+        sampler: BaseSampler | None = None,
     ) -> None:
         """
         Args:
-            num_qubits: The number of qubits for the underlying
-                :class:`~qiskit_machine_learning.neural_networks.CircuitQNN`. If ``None`` is given,
-                the number of qubits is derived from the feature map or ansatz. If neither of those
-                is given, raises an exception. The number of qubits in the feature map and ansatz
-                are adjusted to this number if required.
+            num_qubits: The number of qubits for the underlying QNN.
+                If ``None`` is given, the number of qubits is derived from the
+                feature map or ansatz. If neither of those is given, raises an exception.
+                The number of qubits in the feature map and ansatz are adjusted to this
+                number if required.
             feature_map: The (parametrized) circuit to be used as a feature map for the underlying
-                :class:`~qiskit_machine_learning.neural_networks.CircuitQNN`. If ``None`` is given,
-                the ``ZZFeatureMap`` is used if the number of qubits is larger than 1. For a single
-                qubit classification problem the ``ZFeatureMap`` is used per default.
+                QNN. If ``None`` is given, the ``ZZFeatureMap`` is used if the number of qubits
+                is larger than 1. For a single qubit classification problem the ``ZFeatureMap``
+                is used by default.
             ansatz: The (parametrized) circuit to be used as an ansatz for the underlying
-                :class:`~qiskit_machine_learning.neural_networks.CircuitQNN`. If ``None`` is given
-                then the ``RealAmplitudes`` circuit is used.
+                QNN. If ``None`` is given then the ``RealAmplitudes`` circuit is used.
             loss: A target loss function to be used in training. Default value is ``cross_entropy``.
             optimizer: An instance of an optimizer to be used in training. When ``None`` defaults
                 to SLSQP.
             warm_start: Use weights from previous fit to start next fit.
-            quantum_instance: The quantum instance to execute circuits on.
+            quantum_instance: Deprecated: If a quantum instance is sent and ``sampler`` is ``None``,
+                the underlying QNN will be of type
+                :class:`~qiskit_machine_learning.neural_networks.CircuitQNN`, and the quantum
+                instance will be used to compute the neural network's results. If a sampler
+                instance is also set, it will override the `quantum_instance` parameter and
+                a :class:`~qiskit_machine_learning.neural_networks.SamplerQNN`
+                will be used instead.
             initial_point: Initial point for the optimizer to start from.
             callback: a reference to a user's callback function that has two parameters and
                 returns ``None``. The callback can access intermediate data during training.
                 On each iteration an optimizer invokes the callback and passes current weights
                 as an array and a computed value as a float of the objective function being
                 optimized. This allows to track how well optimization / training process is going on.
+            sampler: If a sampler instance is sent, the underlying QNN will be of type
+                :class:`~qiskit_machine_learning.neural_networks.SamplerQNN`, and the sampler
+                primitive will be used to compute the neural network's results.
         Raises:
             QiskitMachineLearningError: Needs at least one out of ``num_qubits``, ``feature_map`` or
                 ``ansatz`` to be given. Or the number of qubits in the feature map and/or ansatz
@@ -100,16 +112,32 @@ def __init__(
         self._circuit.compose(self.feature_map, inplace=True)
         self._circuit.compose(self.ansatz, inplace=True)
 
-        # construct circuit QNN
-        neural_network = CircuitQNN(
-            self._circuit,
-            input_params=self.feature_map.parameters,
-            weight_params=self.ansatz.parameters,
-            interpret=self._get_interpret(2),
-            output_shape=2,
-            quantum_instance=quantum_instance,
-            input_gradients=False,
-        )
+        # needed for mypy
+        neural_network: SamplerQNN | CircuitQNN = None
+        if quantum_instance is not None and sampler is None:
+            warn_deprecated(
+                "0.5.0", DeprecatedType.ARGUMENT, old_name="quantum_instance", new_name="sampler"
+            )
+            neural_network = CircuitQNN(
+                self._circuit,
+                input_params=self.feature_map.parameters,
+                weight_params=self.ansatz.parameters,
+                interpret=self._get_interpret(2),
+                output_shape=2,
+                quantum_instance=quantum_instance,
+                input_gradients=False,
+            )
+        else:
+            # construct sampler QNN by default
+            neural_network = SamplerQNN(
+                sampler=sampler,
+                circuit=self._circuit,
+                input_params=self.feature_map.parameters,
+                weight_params=self.ansatz.parameters,
+                interpret=self._get_interpret(2),
+                output_shape=2,
+                input_gradients=False,
+            )
 
         super().__init__(
             neural_network=neural_network,
@@ -154,9 +182,10 @@ def _fit_internal(self, X: np.ndarray, y: np.ndarray) -> OptimizerResult:
         """
         X, y = self._validate_input(X, y)
         num_classes = self._num_classes
-        cast(CircuitQNN, self._neural_network).set_interpret(
-            self._get_interpret(num_classes), num_classes
-        )
+
+        # instance check required by mypy (alternative to cast)
+        if isinstance(self._neural_network, (CircuitQNN, SamplerQNN)):
+            self._neural_network.set_interpret(self._get_interpret(num_classes), num_classes)
 
         return super()._minimize(X, y)
 

qiskit_machine_learning/neural_networks/__init__.py

@@ -47,6 +47,7 @@
    TwoLayerQNN
    CircuitQNN
    EstimatorQNN
+   SamplerQNN
 
 Neural Network Metrics
 ======================
@@ -57,7 +58,6 @@
 
    EffectiveDimension
    LocalEffectiveDimension
-
 """
 
 from .circuit_qnn import CircuitQNN
@@ -67,6 +67,7 @@
 from .opflow_qnn import OpflowQNN
 from .sampling_neural_network import SamplingNeuralNetwork
 from .two_layer_qnn import TwoLayerQNN
+from .sampler_qnn import SamplerQNN
 
 __all__ = [
     "NeuralNetwork",
@@ -77,4 +78,5 @@
     "EffectiveDimension",
     "LocalEffectiveDimension",
     "EstimatorQNN",
+    "SamplerQNN",
 ]

qiskit_machine_learning/neural_networks/circuit_qnn.py

@@ -46,7 +46,7 @@ class SparseArray:  # type: ignore
 
 
 class CircuitQNN(SamplingNeuralNetwork):
-    """A Sampling Neural Network based on a given quantum circuit."""
+    """A sampling neural network based on a given quantum circuit."""
 
     def __init__(
         self,

qiskit_machine_learning/neural_networks/estimator_qnn.py

@@ -171,29 +171,6 @@ def input_gradients(self, input_gradients: bool) -> None:
         """Turn on/off computation of gradients with respect to input data."""
         self._input_gradients = input_gradients
 
-    def _preprocess(
-        self,
-        input_data: np.ndarray | None,
-        weights: np.ndarray | None,
-    ) -> tuple[np.ndarray | None, int | None]:
-        """
-        Pre-processing during forward pass of the network.
-        """
-        if input_data is not None:
-            num_samples = input_data.shape[0]
-            if weights is not None:
-                weights = np.broadcast_to(weights, (num_samples, len(weights)))
-                parameters = np.concatenate((input_data, weights), axis=1)
-            else:
-                parameters = input_data
-        else:
-            if weights is not None:
-                num_samples = 1
-                parameters = np.broadcast_to(weights, (num_samples, len(weights)))
-            else:
-                return None, None
-        return parameters, num_samples
-
     def _forward_postprocess(self, num_samples: int, result: EstimatorResult) -> np.ndarray:
         """Post-processing during forward pass of the network."""
         if num_samples is None:
@@ -205,7 +182,7 @@ def _forward(
         self, input_data: np.ndarray | None, weights: np.ndarray | None
     ) -> np.ndarray | None:
         """Forward pass of the neural network."""
-        parameter_values_, num_samples = self._preprocess(input_data, weights)
+        parameter_values_, num_samples = self._preprocess_forward(input_data, weights)
         if num_samples is None:
             job = self.estimator.run(self._circuit, self._observables)
         else:
@@ -250,7 +227,7 @@ def _backward(
     ) -> tuple[np.ndarray | None, np.ndarray]:
         """Backward pass of the network."""
         # prepare parameters in the required format
-        parameter_values_, num_samples = self._preprocess(input_data, weights)
+        parameter_values_, num_samples = self._preprocess_forward(input_data, weights)
 
         if num_samples is None or (not self._input_gradients and self._num_weights == 0):
             return None, None

qiskit_machine_learning/neural_networks/neural_network.py

@@ -13,9 +13,9 @@
 """A Neural Network abstract class for all (quantum) neural networks within Qiskit's
 machine learning module."""
 
+from __future__ import annotations
 
 from abc import ABC, abstractmethod
-from typing import Tuple, Union, List, Optional
 
 import numpy as np
 
@@ -45,7 +45,7 @@ def __init__(
         num_inputs: int,
         num_weights: int,
         sparse: bool,
-        output_shape: Union[int, Tuple[int, ...]],
+        output_shape: int | tuple[int, ...],
         input_gradients: bool = False,
     ) -> None:
         """
@@ -92,7 +92,7 @@ def sparse(self) -> bool:
         return self._sparse
 
     @property
-    def output_shape(self) -> Tuple[int, ...]:
+    def output_shape(self) -> tuple[int, ...]:
         """Returns the output shape."""
         return self._output_shape
 
@@ -117,8 +117,8 @@ def _validate_output_shape(self, output_shape):
         return output_shape
 
     def _validate_input(
-        self, input_data: Optional[Union[List[float], np.ndarray, float]]
-    ) -> Tuple[Union[np.ndarray, None], Union[Tuple[int, ...], None]]:
+        self, input_data: float | list[float] | np.ndarray | None
+    ) -> tuple[np.ndarray | None, tuple[int, ...] | None]:
         if input_data is None:
             return None, None
         input_ = np.array(input_data)
@@ -144,16 +144,39 @@ def _validate_input(
 
         return input_, shape
 
+    def _preprocess_forward(
+        self,
+        input_data: np.ndarray | None,
+        weights: np.ndarray | None,
+    ) -> tuple[np.ndarray | None, int | None]:
+        """
+        Pre-processing during forward pass of the network for the primitive-based networks.
+        """
+        if input_data is not None:
+            num_samples = input_data.shape[0]
+            if weights is not None:
+                weights = np.broadcast_to(weights, (num_samples, len(weights)))
+                parameters = np.concatenate((input_data, weights), axis=1)
+            else:
+                parameters = input_data
+        else:
+            if weights is not None:
+                num_samples = 1
+                parameters = np.broadcast_to(weights, (num_samples, len(weights)))
+            else:
+                return None, None
+        return parameters, num_samples
+
     def _validate_weights(
-        self, weights: Optional[Union[List[float], np.ndarray, float]]
-    ) -> Union[np.ndarray, None]:
+        self, weights: float | list[float] | np.ndarray | None
+    ) -> np.ndarray | None:
         if weights is None:
             return None
         weights_ = np.array(weights)
         return weights_.reshape(self._num_weights)
 
     def _validate_forward_output(
-        self, output_data: np.ndarray, original_shape: Tuple[int, ...]
+        self, output_data: np.ndarray, original_shape: tuple[int, ...]
     ) -> np.ndarray:
         if original_shape and len(original_shape) >= 2:
             output_data = output_data.reshape((*original_shape[:-1], *self._output_shape))
@@ -164,8 +187,8 @@ def _validate_backward_output(
         self,
         input_grad: np.ndarray,
         weight_grad: np.ndarray,
-        original_shape: Tuple[int, ...],
-    ) -> Tuple[Union[np.ndarray, SparseArray], Union[np.ndarray, SparseArray]]:
+        original_shape: tuple[int, ...],
+    ) -> tuple[np.ndarray | SparseArray, np.ndarray | SparseArray]:
         if input_grad is not None and np.prod(input_grad.shape) == 0:
             input_grad = None
         if input_grad is not None and original_shape and len(original_shape) >= 2:
@@ -183,9 +206,9 @@ def _validate_backward_output(
 
     def forward(
         self,
-        input_data: Optional[Union[List[float], np.ndarray, float]],
-        weights: Optional[Union[List[float], np.ndarray, float]],
-    ) -> Union[np.ndarray, SparseArray]:
+        input_data: float | list[float] | np.ndarray | None,
+        weights: float | list[float] | np.ndarray | None,
+    ) -> np.ndarray | SparseArray:
         """Forward pass of the network.
 
         Args:
@@ -203,15 +226,15 @@ def forward(
 
     @abstractmethod
     def _forward(
-        self, input_data: Optional[np.ndarray], weights: Optional[np.ndarray]
-    ) -> Union[np.ndarray, SparseArray]:
+        self, input_data: np.ndarray | None, weights: np.ndarray | None
+    ) -> np.ndarray | SparseArray:
         raise NotImplementedError
 
     def backward(
         self,
-        input_data: Optional[Union[List[float], np.ndarray, float]],
-        weights: Optional[Union[List[float], np.ndarray, float]],
-    ) -> Tuple[Optional[Union[np.ndarray, SparseArray]], Optional[Union[np.ndarray, SparseArray]],]:
+        input_data: float | list[float] | np.ndarray | None,
+        weights: float | list[float] | np.ndarray | None,
+    ) -> tuple[np.ndarray | SparseArray | None, np.ndarray | SparseArray | None]:
         """Backward pass of the network.
 
         Args:
@@ -236,6 +259,6 @@ def backward(
 
     @abstractmethod
     def _backward(
-        self, input_data: Optional[np.ndarray], weights: Optional[np.ndarray]
-    ) -> Tuple[Optional[Union[np.ndarray, SparseArray]], Optional[Union[np.ndarray, SparseArray]],]:
+        self, input_data: np.ndarray | None, weights: np.ndarray | None
+    ) -> tuple[np.ndarray | SparseArray | None, np.ndarray | SparseArray | None]:
         raise NotImplementedError