pennylane

A minor post-release to update the main page of the PennyLane documentation.

A minor post-release to update the main page of the PennyLane documentation.

• QNodes in tape mode now support returning observables on the same wire whenever the observables are qubit-wise commuting Pauli words. Qubit-wise commuting observables can be evaluated with a single device run as they are diagonal in the same basis, via a shared set of single-qubit rotations. (#882)

  The following example shows a single QNode returning the expectation values of the qubit-wise commuting Pauli words XX and XI:

  qml.enable_tape()
  
  @qml.qnode(dev)
  def f(x):
      qml.Hadamard(wires=0)
      qml.Hadamard(wires=1)
      qml.CRot(0.1, 0.2, 0.3, wires=[1, 0])
      qml.RZ(x, wires=1)
      return qml.expval(qml.PauliX(0) @ qml.PauliX(1)), qml.expval(qml.PauliX(0))
  

  >>> f(0.4)
  tensor([0.89431013, 0.9510565 ], requires_grad=True)
  

• The ExpvalCost class (previously VQECost) now provides observable optimization using the optimize argument, resulting in potentially fewer device executions. (#902)

  This is achieved by separating the observables composing the Hamiltonian into qubit-wise commuting groups and evaluating those groups on a single QNode using functionality from the qml.grouping module:

  qml.enable_tape()
  commuting_obs = [qml.PauliX(0), qml.PauliX(0) @ qml.PauliZ(1)]
  H = qml.vqe.Hamiltonian([1, 1], commuting_obs)
  
  dev = qml.device("default.qubit", wires=2)
  ansatz = qml.templates.StronglyEntanglingLayers
  
  cost_opt = qml.ExpvalCost(ansatz, H, dev, optimize=True)
  cost_no_opt = qml.ExpvalCost(ansatz, H, dev, optimize=False)
  
  params = qml.init.strong_ent_layers_uniform(3, 2)
  

  Grouping these commuting observables leads to fewer device executions:

  >>> cost_opt(params)
  >>> ex_opt = dev.num_executions
  >>> cost_no_opt(params)
  >>> ex_no_opt = dev.num_executions - ex_opt
  >>> print("Number of executions:", ex_no_opt)
  Number of executions: 2
  >>> print("Number of executions (optimized):", ex_opt)
  Number of executions (optimized): 1
  

• Compute the analytic gradient of quantum circuits in parallel on supported devices. (#840)

  This release introduces support for batch execution of circuits, via a new device API method Device.batch_execute(). Devices that implement this new API support submitting a batch of circuits for parallel evaluation simultaneously, which can significantly reduce the computation time.

  Furthermore, if using tape mode and a compatible device, gradient computations will automatically make use of the new batch API---providing a speedup during optimization.

• Gradient recipes are now much more powerful, allowing for operations to define their gradient via an arbitrary linear combination of circuit evaluations. (#909) (#915)

  With this change, gradient recipes can now be of the form \frac{\partial}{\partial\phi_k}f(\phi_k) = \sum_{i} c_i f(a_i \phi_k + s_i ), and are no longer restricted to two-term shifts with identical (but opposite in sign) shift values.

  As a result, PennyLane now supports native analytic quantum gradients for the controlled rotation operations CRX, CRY, CRZ, and CRot. This allows for parameter-shift analytic gradients on hardware, without decomposition.

  Note that this is a breaking change for developers; please see the Breaking Changes section for more details.

• The qnn.KerasLayer class now supports differentiating the QNode through classical backpropagation in tape mode. (#869)

  qml.enable_tape()
  
  dev = qml.device("default.qubit.tf", wires=2)
  
  @qml.qnode(dev, interface="tf", diff_method="backprop")
  def f(inputs, weights):
      qml.templates.AngleEmbedding(inputs, wires=range(2))
      qml.templates.StronglyEntanglingLayers(weights, wires=range(2))
      return [qml.expval(qml.PauliZ(i)) for i in range(2)]
  
  weight_shapes = {"weights": (3, 2, 3)}
  
  qlayer = qml.qnn.KerasLayer(f, weight_shapes, output_dim=2)
  
  inputs = tf.constant(np.random.random((4, 2)), dtype=tf.float32)
  
  with tf.GradientTape() as tape:
      out = qlayer(inputs)
  
  tape.jacobian(out, qlayer.trainable_weights)
  

• Adds the qml.density_matrix QNode return with partial trace capabilities. (#878)

  The density matrix over the provided wires is returned, with all other subsystems traced out. qml.density_matrix currently works for both the default.qubit and default.mixed devices.

  qml.enable_tape()
  dev = qml.device("default.qubit", wires=2)
  
  def circuit(x):
      qml.PauliY(wires=0)
      qml.Hadamard(wires=1)
      return qml.density_matrix(wires=[1])  # wire 0 is traced out
  

• Adds the square-root X gate SX. (#871)

  dev = qml.device("default.qubit", wires=1)
  
  @qml.qnode(dev)
  def circuit():
      qml.SX(wires=[0])
      return qml.expval(qml.PauliZ(wires=[0]))
  

• Two new hardware-efficient particle-conserving templates have been implemented to perform VQE-based quantum chemistry simulations. The new templates apply several layers of the particle-conserving entanglers proposed in Figs. 2a and 2b of Barkoutsos et al., arXiv:1805.04340 (#875) (#876)

• The QuantumTape class now contains basic resource estimation functionality. The method tape.get_resources() returns a dictionary with a list of the constituent operations and the number of times they appear in the circuit. Similarly, tape.get_depth() computes the circuit depth. (#862)

  >>> with qml.tape.QuantumTape() as tape:
  ...    qml.Hadamard(wires=0)
  ...    qml.RZ(0.26, wires=1)
  ...    qml.CNOT(wires=[1, 0])
  ...    qml.Rot(1.8, -2.7, 0.2, wires=0)
  ...    qml.Hadamard(wires=1)
  ...    qml.CNOT(wires=[0, 1])
  ...    qml.expval(qml.PauliZ(0) @ qml.PauliZ(1))
  >>> tape.get_resources()
  {'Hadamard': 2, 'RZ': 1, 'CNOT': 2, 'Rot': 1}
  >>> tape.get_depth()
  4
  

• The number of device executions over a QNode's lifetime can now be returned using num_executions. (#853)

  >>> dev = qml.device("default.qubit", wires=2)
  >>> @qml.qnode(dev)
  ... def circuit(x, y):
  ...    qml.RX(x, wires=[0])
  ...    qml.RY(y, wires=[1])
  ...    qml.CNOT(wires=[0, 1])
  ...    return qml.expval(qml.PauliZ(0) @ qml.PauliX(1))
  >>> for _ in range(10):
  ...    circuit(0.432, 0.12)
  >>> print(dev.num_executions)
  10
  

• Support for tape mode has improved across PennyLane. The following features now work in tape mode:

  • QNode collections (#863)

  • qnn.ExpvalCost (#863) (#911)

  • qml.qnn.KerasLayer (#869)

  • qml.qnn.TorchLayer (#865)

  • The qml.qaoa module (#905)

• A new function, qml.refresh_devices(), has been added, allowing PennyLane to rescan installed PennyLane plugins and refresh the device list. In addition, the qml.device loader will attempt to refresh devices if the required plugin device cannot be found. This will result in an improved experience if installing PennyLane and plugins within a running Python session (for example, on Google Colab), and avoid the need to restart the kernel/runtime. (#907)

• When using grad_fn = qml.grad(cost) to compute the gradient of a cost function with the Autograd interface, the value of the intermediate forward pass is now available via the grad_fn.forward property (#914):

  def cost_fn(x, y):
      return 2 * np.sin(x[0]) * np.exp(-x[1]) + x[0] ** 3 + np.cos(y)
  
  params = np.array([0.1, 0.5], requires_grad=True)
  data = np.array(0.65, requires_grad=False)
  grad_fn = qml.grad(cost_fn)
  
  grad_fn(params, data)  # perform backprop and evaluate the gradient
  grad_fn.forward  # the cost function value
  

• Gradient-based optimizers now have a step_and_cost method that returns both the next step as well as the objective (cost) function output. (#916)

  >>> opt = qml.GradientDescentOptimizer()
  >>> params, cost = opt.step_and_cost(cost_fn, params)
  

• PennyLane provides a new experimental module qml.proc which provides framework-agnostic processing functions for array and tensor manipulations. (#886)

  Given the input tensor-like object, the call is dispatched to the corresponding array manipulation framework, allowing for end-to-end differentiation to be preserved.

  >>> x = torch.tensor([1., 2.])
  >>> qml.proc.ones_like(x)
  tensor([1, 1])
  >>> y = tf.Variable([[0], [5]])
  >>> qml.proc.ones_like(y, dtype=np.complex128)
  <tf.Tensor: shape=(2, 1), dtype=complex128, numpy=
  array([[1.+0.j],
         [1.+0.j]])>
  

  Note that these functions are experimental, and only a subset of common functionality is supported. Furthermore, the names and behaviour of these functions may differ from similar functions in common frameworks; please refer to the function docstrings for more details.

• The gradient methods in tape mode now fully separate the quantum and classical processing. Rather than returning the evaluated gradients directly, they now return a tuple containing the required quantum and classical processing steps. (#840)

  def gradient_method(idx, param, **options):
      # generate the quantum tapes that must be computed
      # to determine the quantum gradient
      tapes = quantum_gradient_tapes(self)
  
      def processing_fn(results):
          # perform classical processing on the evaluated tapes
          # returning the evaluated quantum gradient
          return classical_processing(results)
  
      return tapes, processing_fn
  

  The JacobianTape.jacobian() method has been similarly modified to accumulate all gradient quantum tapes and classical processing functions, evaluate all quantum tapes simultaneously, and then apply the post-processing functions to the evaluated tape results.

• The MultiRZ gate now has a defined generator, allowing it to be used in quantum natural gradient optimization. (#912)

• The CRot gate now has a decomposition method, which breaks the gate down into rotations and CNOT gates. This allows CRot to be used on devices that do not natively support it. (#908)

• The classical processing in the MottonenStatePreparation template has been largely rewritten to use dense matrices and tensor manipulations wherever possible. This is in preparation to support differentiation through the template in the future. (#864)

• Device-based caching has replaced QNode caching. Caching is now accessed by passing a cache argument to the device. (#851)

  The cache argument should be an integer specifying the size of the cache. For example, a cache of size 10 is created using:

  >>> dev = qml.device("default.qubit", wires=2, cache=10)
  

• The Operation, Tensor, and MeasurementProcess classes now have the __copy__ special method defined. (#840)

  This allows us to ensure that, when a shallow copy is performed of an operation, the mutable list storing the operation parameters is also shallow copied. Both the old operation and the copied operation will continue to share the same parameter data,

  >>> import copy
  >>> op = qml.RX(0.2, wires=0)
  >>> op2 = copy.copy(op)
  >>> op.data[0] is op2.data[0]
  True
  

  however the list container is not a reference:

  >>> op.data is op2.data
  False
  

  This allows the parameters of the copied operation to be modified, without mutating the parameters of the original operation.

• The QuantumTape.copy method has been tweaked so that (#840):

  • Optionally, the tape's operations are shallow copied in addition to the tape by passing the copy_operations=True boolean flag. This allows the copied tape's parameters to be mutated without affecting the original tape's parameters. (Note: the two tapes will share parameter data until one of the tapes has their parameter list modified.)

  • Copied tapes can be cast to another QuantumTape subclass by passing the tape_cls keyword argument.

• Updated how parameter-shift gradient recipes are defined for operations, allowing for gradient recipes that are specified as an arbitrary number of terms. (#909)

  Previously, Operation.grad_recipe was restricted to two-term parameter-shift formulas. With this change, the gradient recipe now contains elements of the form [c_i, a_i, s_i], resulting in a gradient recipe of \frac{\partial}{\partial\phi_k}f(\phi_k) = \sum_{i} c_i f(a_i \phi_k + s_i ).

  As this is a breaking change, all custom operations with defined gradient recipes must be updated to continue working with PennyLane 0.13. Note though that if grad_recipe = None, the default gradient recipe remains unchanged, and corresponds to the two terms [c_0, a_0, s_0]=[1/2, 1, \pi/2] and [c_1, a_1, s_1]=[-1/2, 1, -\pi/2] for every parameter.

• The VQECost class has been renamed to ExpvalCost to reflect its general applicability beyond VQE. Use of VQECost is still possible but will result in a deprecation warning. (#913)

• The default.qubit.tf device is updated to handle TensorFlow objects (e.g., tf.Variable) as gate parameters correctly when using the MultiRZ and CRot operations. (#921)

• PennyLane tensor objects are now unwrapped in BaseQNode when passed as a keyword argument to the quantum function. (#903) (#893)

• The new tape mode now prevents multiple observables from being evaluated on the same wire if the observables are not qubit-wise commuting Pauli words. (#882)

• Fixes a bug in default.qubit whereby inverses of common gates were not being applied via efficient gate-specific methods, instead falling back to matrix-vector multiplication. The following gates were affected: PauliX, PauliY, PauliZ, Hadamard, SWAP, S, T, CNOT, CZ. (#872)

• The PauliRot operation now gracefully handles single-qubit Paulis, and all-identity Paulis (#860).

• Fixes a bug whereby binary Python operators were not properly propagating the requires_grad attribute to the output tensor. (#889)

• Fixes a bug which prevents TorchLayer from doing backward when CUDA is enabled. (#899)

• Fixes a bug where multi-threaded execution of QNodeCollection sometimes fails because of simultaneous queuing. This is fixed by adding thread locking during queuing. (#910)

• Fixes a bug in QuantumTape.set_parameters(). The previous implementation assumed that the self.trainable_parms set would always be iterated over in increasing integer order. However, this is not guaranteed behaviour, and can lead to the incorrect tape parameters being set if this is not the case. (#923)

• Fixes broken error message if a QNode is instantiated with an unknown exception. (#930)

This release contains contributions from (in alphabetical order):

Juan Miguel Arrazola, Thomas Bromley, Christina Lee, Alain Delgado Gran, Olivia Di Matteo, Anthony Hayes, Theodor Isacsson, Josh Izaac, Soran Jahangiri, Nathan Killoran, Shumpei Kobayashi, Romain Moyard, Zeyue Niu, Maria Schuld, Antal Száva.

• PennyLane now supports a new device, default.mixed, designed for simulating mixed-state quantum computations. This enables native support for implementing noisy channels in a circuit, which generally map pure states to mixed states. (#794) (#807) (#819)

  The device can be initialized as

  >>> dev = qml.device("default.mixed", wires=1)
  

  This allows the construction of QNodes that include non-unitary operations, such as noisy channels:

  >>> @qml.qnode(dev)
  ... def circuit(params):
  ...     qml.RX(params[0], wires=0)
  ...     qml.RY(params[1], wires=0)
  ...     qml.AmplitudeDamping(0.5, wires=0)
  ...     return qml.expval(qml.PauliZ(0))
  >>> print(circuit([0.54, 0.12]))
  0.9257702929524184
  >>> print(circuit([0, np.pi]))
  0.0
  

• The new grouping module provides functionality for grouping simultaneously measurable Pauli word observables. (#761) (#850) (#852)

  • The optimize_measurements function will take as input a list of Pauli word observables and their corresponding coefficients (if any), and will return the partitioned Pauli terms diagonalized in the measurement basis and the corresponding diagonalizing circuits.

    from pennylane.grouping import optimize_measurements
    h, nr_qubits = qml.qchem.molecular_hamiltonian("h2", "h2.xyz")
    rotations, grouped_ops, grouped_coeffs = optimize_measurements(h.ops, h.coeffs, grouping="qwc")
    

    The diagonalizing circuits of rotations correspond to the diagonalized Pauli word groupings of grouped_ops.

  • Pauli word partitioning utilities are performed by the PauliGroupingStrategy class. An input list of Pauli words can be partitioned into mutually commuting, qubit-wise-commuting, or anticommuting groupings.

    For example, partitioning Pauli words into anticommutative groupings by the Recursive Largest First (RLF) graph colouring heuristic:

    from pennylane import PauliX, PauliY, PauliZ, Identity
    from pennylane.grouping import group_observables
    pauli_words = [
        Identity('a') @ Identity('b'),
        Identity('a') @ PauliX('b'),
        Identity('a') @ PauliY('b'),
        PauliZ('a') @ PauliX('b'),
        PauliZ('a') @ PauliY('b'),
        PauliZ('a') @ PauliZ('b')
    ]
    groupings = group_observables(pauli_words, grouping_type='anticommuting', method='rlf')
    

  • Various utility functions are included for obtaining and manipulating Pauli words in the binary symplectic vector space representation.

    For instance, two Pauli words may be converted to their binary vector representation:

    >>> from pennylane.grouping import pauli_to_binary
    >>> from pennylane.wires import Wires
    >>> wire_map = {Wires('a'): 0, Wires('b'): 1}
    >>> pauli_vec_1 = pauli_to_binary(qml.PauliX('a') @ qml.PauliY('b'))
    >>> pauli_vec_2 = pauli_to_binary(qml.PauliZ('a') @ qml.PauliZ('b'))
    >>> pauli_vec_1
    [1. 1. 0. 1.]
    >>> pauli_vec_2
    [0. 0. 1. 1.]
    

    Their product up to a phase may be computed by taking the sum of their binary vector representations, and returned in the operator representation.

    >>> from pennylane.grouping import binary_to_pauli
    >>> binary_to_pauli((pauli_vec_1 + pauli_vec_2) % 2, wire_map)
    Tensor product ['PauliY', 'PauliX']: 0 params, wires ['a', 'b']
    

    For more details on the grouping module, see the grouping module documentation

• The quantum state of a QNode can now be returned using the qml.state() return function. (#818)

  import pennylane as qml
  
  dev = qml.device("default.qubit", wires=3)
  qml.enable_tape()
  
  @qml.qnode(dev)
  def qfunc(x, y):
      qml.RZ(x, wires=0)
      qml.CNOT(wires=[0, 1])
      qml.RY(y, wires=1)
      qml.CNOT(wires=[0, 2])
      return qml.state()
  
  >>> qfunc(0.56, 0.1)
  array([0.95985437-0.27601028j, 0.        +0.j        ,
         0.04803275-0.01381203j, 0.        +0.j        ,
         0.        +0.j        , 0.        +0.j        ,
         0.        +0.j        , 0.        +0.j        ])
  

  Differentiating the state is currently available when using the classical backpropagation differentiation method (diff_method="backprop") with a compatible device, and when using the new tape mode.

• PennyLane now includes standard channels such as the Amplitude-damping, Phase-damping, and Depolarizing channels, as well as the ability to make custom qubit channels. (#760) (#766) (#778)

• The controlled-Y operation is now available via qml.CY. For devices that do not natively support the controlled-Y operation, it will be decomposed into qml.RY, qml.CNOT, and qml.S operations. (#806)

• The new PennyLane tape module provides a re-formulated QNode class, rewritten from the ground-up, that uses a new QuantumTape object to represent the QNode's quantum circuit. Tape mode provides several advantages over the standard PennyLane QNode. (#785) (#792) (#796) (#800) (#803) (#804) (#805) (#808) (#810) (#811) (#815) (#820) (#823) (#824) (#829)

  • Support for in-QNode classical processing: Tape mode allows for differentiable classical processing within the QNode.

  • No more Variable wrapping: In tape mode, QNode arguments no longer become Variable objects within the QNode.

  • Less restrictive QNode signatures: There is no longer any restriction on the QNode signature; the QNode can be defined and called following the same rules as standard Python functions.

  • Unifying all QNodes: The tape-mode QNode merges all QNodes (including the JacobianQNode and the PassthruQNode) into a single unified QNode, with identical behaviour regardless of the differentiation type.

  • Optimizations: Tape mode provides various performance optimizations, reducing pre- and post-processing overhead, and reduces the number of quantum evaluations in certain cases.

  Note that tape mode is experimental, and does not currently have feature-parity with the existing QNode. Feedback and bug reports are encouraged and will help improve the new tape mode.

  Tape mode can be enabled globally via the qml.enable_tape function, without changing your PennyLane code:

  qml.enable_tape()
  dev = qml.device("default.qubit", wires=1)
  
  @qml.qnode(dev, interface="tf")
  def circuit(p):
      print("Parameter value:", p)
      qml.RX(tf.sin(p[0])**2 + p[1], wires=0)
      return qml.expval(qml.PauliZ(0))
  

  For more details, please see the tape mode documentation.

• QNode caching has been introduced, allowing the QNode to keep track of the results of previous device executions and reuse those results in subsequent calls. Note that QNode caching is only supported in the new and experimental tape-mode. (#817)

  Caching is available by passing a caching argument to the QNode:

  dev = qml.device("default.qubit", wires=2)
  qml.enable_tape()
  
  @qml.qnode(dev, caching=10)  # cache up to 10 evaluations
  def qfunc(x):
      qml.RX(x, wires=0)
      qml.RX(0.3, wires=1)
      qml.CNOT(wires=[0, 1])
      return qml.expval(qml.PauliZ(1))
  
  qfunc(0.1)  # first evaluation executes on the device
  qfunc(0.1)  # second evaluation accesses the cached result
  

• Sped up the application of certain gates in default.qubit by using array/tensor manipulation tricks. The following gates are affected: PauliX, PauliY, PauliZ, Hadamard, SWAP, S, T, CNOT, CZ. (#772)

• The computation of marginal probabilities has been made more efficient for devices with a large number of wires, achieving in some cases a 5x speedup. (#799)

• Adds arithmetic operations (addition, tensor product, subtraction, and scalar multiplication) between Hamiltonian, Tensor, and Observable objects, and inline arithmetic operations between Hamiltonians and other observables. (#765)

  Hamiltonians can now easily be defined as sums of observables:

  >>> H = 3 * qml.PauliZ(0) - (qml.PauliX(0) @ qml.PauliX(1)) + qml.Hamiltonian([4], [qml.PauliZ(0)])
  >>> print(H)
  (7.0) [Z0] + (-1.0) [X0 X1]
  

• Adds compare() method to Observable and Hamiltonian classes, which allows for comparison between observable quantities. (#765)

  >>> H = qml.Hamiltonian([1], [qml.PauliZ(0)])
  >>> obs = qml.PauliZ(0) @ qml.Identity(1)
  >>> print(H.compare(obs))
  True
  

  >>> H = qml.Hamiltonian([2], [qml.PauliZ(0)])
  >>> obs = qml.PauliZ(1) @ qml.Identity(0)
  >>> print(H.compare(obs))
  False
  

• Adds simplify() method to the Hamiltonian class. (#765)

  >>> H = qml.Hamiltonian([1, 2], [qml.PauliZ(0), qml.PauliZ(0) @ qml.Identity(1)])
  >>> H.simplify()
  >>> print(H)
  (3.0) [Z0]
  

• Added a new bit-flip mixer to the qml.qaoa module. (#774)

• Summation of two Wires objects is now supported and will return a Wires object containing the set of all wires defined by the terms in the summation. (#812)

• The PennyLane NumPy module now returns scalar (zero-dimensional) arrays where Python scalars were previously returned. (#820) (#833)

  For example, this affects array element indexing, and summation:

  >>> x = np.array([1, 2, 3], requires_grad=False)
  >>> x[0]
  tensor(1, requires_grad=False)
  >>> np.sum(x)
  tensor(6, requires_grad=True)
  

  This may require small updates to user code. A convenience method, np.tensor.unwrap(), has been added to help ease the transition. This converts PennyLane NumPy tensors to standard NumPy arrays and Python scalars:

  >>> x = np.array(1.543, requires_grad=False)
  >>> x.unwrap()
  1.543
  

  Note, however, that information regarding array differentiability will be lost.

• The device capabilities dictionary has been redesigned, for clarity and robustness. In particular, the capabilities dictionary is now inherited from the parent class, various keys have more expressive names, and all keys are now defined in the base device class. For more details, please refer to the developer documentation. (#781)

• The functions one_particle and two_particle have been implemented to extend PennyLane-QChem capabilities to construct observables of many-body quantum systems. These functions can be used in conjunction with the observable function to construct electronic structure hamiltonians involving one- and two-particle operators. (#809)

• The function observable in the obs module has been generalized to build many-body observables combining one- and two-particle operators (e.g., Hamiltonians) (#791)

• Fix calculation of the contribution of core orbitals to two-particle operators in the function two_particle. (#825)

• Changed to use lists for storing variable values inside BaseQNode allowing complex matrices to be passed to QubitUnitary. (#773)

• Fixed a bug within default.qubit, resulting in greater efficiency when applying a state vector to all wires on the device. (#849)

• Equations have been added to the qml.sample and qml.probs docstrings to clarify the mathematical foundation of the performed measurements. (#843)

This release contains contributions from (in alphabetical order):

Aroosa Ijaz, Juan Miguel Arrazola, Thomas Bromley, Jack Ceroni, Alain Delgado Gran, Josh Izaac, Soran Jahangiri, Nathan Killoran, Robert Lang, Cedric Lin, Olivia Di Matteo, Nicolás Quesada, Maria Schuld, Antal Száva.

• Added a new device, default.qubit.autograd, a pure-state qubit simulator written using Autograd. This device supports classical backpropagation (diff_method="backprop"); this can be faster than the parameter-shift rule for computing quantum gradients when the number of parameters to be optimized is large. (#721)

  >>> dev = qml.device("default.qubit.autograd", wires=1)
  >>> @qml.qnode(dev, diff_method="backprop")
  ... def circuit(x):
  ...     qml.RX(x[1], wires=0)
  ...     qml.Rot(x[0], x[1], x[2], wires=0)
  ...     return qml.expval(qml.PauliZ(0))
  >>> weights = np.array([0.2, 0.5, 0.1])
  >>> grad_fn = qml.grad(circuit)
  >>> print(grad_fn(weights))
  array([-2.25267173e-01, -1.00864546e+00,  6.93889390e-18])
  

  See the device documentation for more details.

• A new experimental C++ state-vector simulator device is now available, lightning.qubit. It uses the C++ Eigen library to perform fast linear algebra calculations for simulating quantum state-vector evolution.

  lightning.qubit is currently in beta; it can be installed via pip:

  $ pip install pennylane-lightning
  

  Once installed, it can be used as a PennyLane device:

  >>> dev = qml.device("lightning.qubit", wires=2)
  

  For more details, please see the lightning qubit documentation.

• Added built-in QAOA functionality via the new qml.qaoa module. (#712) (#718) (#741) (#720)

  This includes the following features:

  • New qml.qaoa.x_mixer and qml.qaoa.xy_mixer functions for defining Pauli-X and XY mixer Hamiltonians.

  • MaxCut: The qml.qaoa.maxcut function allows easy construction of the cost Hamiltonian and recommended mixer Hamiltonian for solving the MaxCut problem for a supplied graph.

  • Layers: qml.qaoa.cost_layer and qml.qaoa.mixer_layer take cost and mixer Hamiltonians, respectively, and apply the corresponding QAOA cost and mixer layers to the quantum circuit

  For example, using PennyLane to construct and solve a MaxCut problem with QAOA:

  wires = range(3)
  graph = Graph([(0, 1), (1, 2), (2, 0)])
  cost_h, mixer_h = qaoa.maxcut(graph)
  
  def qaoa_layer(gamma, alpha):
      qaoa.cost_layer(gamma, cost_h)
      qaoa.mixer_layer(alpha, mixer_h)
  
  def antatz(params, **kwargs):
  
      for w in wires:
          qml.Hadamard(wires=w)
  
      # repeat the QAOA layer two times
      qml.layer(qaoa_layer, 2, params[0], params[1])
  
  dev = qml.device('default.qubit', wires=len(wires))
  cost_function = qml.VQECost(ansatz, cost_h, dev)
  

• Added an ApproxTimeEvolution template to the PennyLane templates module, which can be used to implement Trotterized time-evolution under a Hamiltonian. (#710)

• Added a qml.layer template-constructing function, which takes a unitary, and repeatedly applies it on a set of wires to a given depth. (#723)

  def subroutine():
      qml.Hadamard(wires=[0])
      qml.CNOT(wires=[0, 1])
      qml.PauliX(wires=[1])
  
  dev = qml.device('default.qubit', wires=3)
  
  @qml.qnode(dev)
  def circuit():
      qml.layer(subroutine, 3)
      return [qml.expval(qml.PauliZ(0)), qml.expval(qml.PauliZ(1))]
  

  This creates the following circuit:

  >>> circuit()
  >>> print(circuit.draw())
  0: ──H──╭C──X──H──╭C──X──H──╭C──X──┤ ⟨Z⟩
  1: ─────╰X────────╰X────────╰X─────┤ ⟨Z⟩
  

• Added the qml.utils.decompose_hamiltonian function. This function can be used to decompose a Hamiltonian into a linear combination of Pauli operators. (#671)

  >>> A = np.array(
  ... [[-2, -2+1j, -2, -2],
  ... [-2-1j,  0,  0, -1],
  ... [-2,  0, -2, -1],
  ... [-2, -1, -1,  0]])
  >>> coeffs, obs_list = decompose_hamiltonian(A)
  

• It is now possible to specify custom wire labels, such as ['anc1', 'anc2', 0, 1, 3], where the labels can be strings or numbers. (#666)

  Custom wire labels are defined by passing a list to the wires argument when creating the device:

  >>> dev = qml.device("default.qubit", wires=['anc1', 'anc2', 0, 1, 3])
  

  Quantum operations should then be invoked with these custom wire labels:

  >>> @qml.qnode(dev)
  >>> def circuit():
  ...    qml.Hadamard(wires='anc2')
  ...    qml.CNOT(wires=['anc1', 3])
  ...    ...
  

  The existing behaviour, in which the number of wires is specified on device initialization, continues to work as usual. This gives a default behaviour where wires are labelled by consecutive integers.

  >>> dev = qml.device("default.qubit", wires=5)
  

• An integrated device test suite has been added, which can be used to run basic integration tests on core or external devices. (#695) (#724) (#733)

  The test can be invoked against a particular device by calling the pl-device-test command line program:

  $ pl-device-test --device=default.qubit --shots=1234 --analytic=False
  

  If the tests are run on external devices, the device and its dependencies must be installed locally. For more details, please see the plugin test documentation.

• Added support for TensorFlow 2.3 and PyTorch 1.6. (#725)

• Returning probabilities is now supported from photonic QNodes. As with qubit QNodes, photonic QNodes returning probabilities are end-to-end differentiable. (#699)

  >>> dev = qml.device("strawberryfields.fock", wires=2, cutoff_dim=5)
  >>> @qml.qnode(dev)
  ... def circuit(a):
  ...     qml.Displacement(a, 0, wires=0)
  ...     return qml.probs(wires=0)
  >>> print(circuit(0.5))
  [7.78800783e-01 1.94700196e-01 2.43375245e-02 2.02812704e-03 1.26757940e-04]
  

• The pennylane.plugins and pennylane.beta.plugins folders have been renamed to pennylane.devices and pennylane.beta.devices, to reflect their content better. (#726)

• The PennyLane interface conversion functions can now convert QNodes with pre-existing interfaces. (#707)

• The interfaces section of the documentation has been renamed to 'Interfaces and training', and updated with the latest variable handling details. (#753)

This release contains contributions from (in alphabetical order):

Juan Miguel Arazzola, Thomas Bromley, Jack Ceroni, Alain Delgado Gran, Shadab Hussain, Theodor Isacsson, Josh Izaac, Nathan Killoran, Maria Schuld, Antal Száva, Nicola Vitucci.

• Added a new device, default.qubit.tf, a pure-state qubit simulator written using TensorFlow. As a result, it supports classical backpropagation as a means to compute the Jacobian. This can be faster than the parameter-shift rule for computing quantum gradients when the number of parameters to be optimized is large.

  default.qubit.tf is designed to be used with end-to-end classical backpropagation (diff_method="backprop") with the TensorFlow interface. This is the default method of differentiation when creating a QNode with this device.

  Using this method, the created QNode is a 'white-box' that is tightly integrated with your TensorFlow computation, including AutoGraph support:

  >>> dev = qml.device("default.qubit.tf", wires=1)
  >>> @tf.function
  ... @qml.qnode(dev, interface="tf", diff_method="backprop")
  ... def circuit(x):
  ...     qml.RX(x[1], wires=0)
  ...     qml.Rot(x[0], x[1], x[2], wires=0)
  ...     return qml.expval(qml.PauliZ(0))
  >>> weights = tf.Variable([0.2, 0.5, 0.1])
  >>> with tf.GradientTape() as tape:
  ...     res = circuit(weights)
  >>> print(tape.gradient(res, weights))
  tf.Tensor([-2.2526717e-01 -1.0086454e+00  1.3877788e-17], shape=(3,), dtype=float32)
  

  See the default.qubit.tf documentation for more details.

• The default.tensor plugin has been significantly upgraded. It now allows two different tensor network representations to be used: "exact" and "mps". The former uses a exact factorized representation of quantum states, while the latter uses a matrix product state representation. (#572) (#599)

• PennyLane QNodes can now be converted into Torch layers, allowing for creation of quantum and hybrid models using the torch.nn API. (#588)

  A PennyLane QNode can be converted into a torch.nn layer using the qml.qnn.TorchLayer class:

  >>> @qml.qnode(dev)
  ... def qnode(inputs, weights_0, weight_1):
  ...    # define the circuit
  ...    # ...
  
  >>> weight_shapes = {"weights_0": 3, "weight_1": 1}
  >>> qlayer = qml.qnn.TorchLayer(qnode, weight_shapes)
  

  A hybrid model can then be easily constructed:

  >>> model = torch.nn.Sequential(qlayer, torch.nn.Linear(2, 2))
  

• Added a new "reversible" differentiation method which can be used in simulators, but not hardware.

  The reversible approach is similar to backpropagation, but trades off extra computation for enhanced memory efficiency. Where backpropagation caches the state tensors at each step during a simulated evolution, the reversible method only caches the final pre-measurement state.

  Compared to the parameter-shift method, the reversible method can be faster or slower, depending on the density and location of parametrized gates in a circuit (circuits with higher density of parametrized gates near the end of the circuit will see a benefit). (#670)

  >>> dev = qml.device("default.qubit", wires=2)
  ... @qml.qnode(dev, diff_method="reversible")
  ... def circuit(x):
  ...     qml.RX(x, wires=0)
  ...     qml.RX(x, wires=0)
  ...     qml.CNOT(wires=[0,1])
  ...     return qml.expval(qml.PauliZ(0))
  >>> qml.grad(circuit)(0.5)
  (array(-0.47942554),)
  

• Added the new templates UCCSD, SingleExcitationUnitary, andDoubleExcitationUnitary, which together implement the Unitary Coupled-Cluster Singles and Doubles (UCCSD) ansatz to perform VQE-based quantum chemistry simulations using PennyLane-QChem. (#622) (#638) (#654) (#659) (#622)

• Added module pennylane.qnn.cost with class SquaredErrorLoss. The module contains classes to calculate losses and cost functions on circuits with trainable parameters. (#642)

• A significant improvement with respect to how QNodes and interfaces mark quantum function arguments as differentiable when using Autograd, designed to improve performance and make QNodes more intuitive. (#648) (#650)

  In particular, the following changes have been made:

  • A new ndarray subclass pennylane.numpy.tensor, which extends NumPy arrays with the keyword argument and attribute requires_grad. Tensors which have requires_grad=False are treated as non-differentiable by the Autograd interface.

  • A new subpackage pennylane.numpy, which wraps autograd.numpy such that NumPy functions accept the requires_grad keyword argument, and allows Autograd to differentiate pennylane.numpy.tensor objects.

  • The argnum argument to qml.grad is now optional; if not provided, arguments explicitly marked as requires_grad=False are excluded for the list of differentiable arguments. The ability to pass argnum has been retained for backwards compatibility, and if present the old behaviour persists.

• The QNode Torch interface now inspects QNode positional arguments. If any argument does not have the attribute requires_grad=True, it is automatically excluded from quantum gradient computations. (#652) (#660)

• The QNode TF interface now inspects QNode positional arguments. If any argument is not being watched by a tf.GradientTape(), it is automatically excluded from quantum gradient computations. (#655) (#660)

• QNodes have two new public methods: QNode.set_trainable_args() and QNode.get_trainable_args(). These are designed to be called by interfaces, to specify to the QNode which of its input arguments are differentiable. Arguments which are non-differentiable will not be converted to PennyLane Variable objects within the QNode. (#660)

• Added decomposition method to PauliX, PauliY, PauliZ, S, T, Hadamard, and PhaseShift gates, which decomposes each of these gates into rotation gates. (#668)

• The CircuitGraph class now supports serializing contained circuit operations and measurement basis rotations to an OpenQASM2.0 script via the new CircuitGraph.to_openqasm() method. (#623)

• Removes support for Python 3.5. (#639)

• Various small typos were fixed.

This release contains contributions from (in alphabetical order):

Thomas Bromley, Jack Ceroni, Alain Delgado Gran, Theodor Isacsson, Josh Izaac, Nathan Killoran, Maria Schuld, Antal Száva, Nicola Vitucci.

• PennyLane QNodes can now be converted into Keras layers, allowing for creation of quantum and hybrid models using the Keras API. (#529)

  A PennyLane QNode can be converted into a Keras layer using the KerasLayer class:

  from pennylane.qnn import KerasLayer
  
  @qml.qnode(dev)
  def circuit(inputs, weights_0, weight_1):
     # define the circuit
     # ...
  
  weight_shapes = {"weights_0": 3, "weight_1": 1}
  qlayer = qml.qnn.KerasLayer(circuit, weight_shapes, output_dim=2)
  

  A hybrid model can then be easily constructed:

  model = tf.keras.models.Sequential([qlayer, tf.keras.layers.Dense(2)])
  

• Added a new type of QNode, qml.qnodes.PassthruQNode. For simulators which are coded in an external library which supports automatic differentiation, PennyLane will treat a PassthruQNode as a "white box", and rely on the external library to directly provide gradients via backpropagation. This can be more efficient than the using parameter-shift rule for a large number of parameters. (#488)

  Currently this behaviour is supported by PennyLane's default.tensor.tf device backend, compatible with the 'tf' interface using TensorFlow 2:

  dev = qml.device('default.tensor.tf', wires=2)
  
  @qml.qnode(dev, diff_method="backprop")
  def circuit(params):
      qml.RX(params[0], wires=0)
      qml.RX(params[1], wires=1)
      qml.CNOT(wires=[0, 1])
      return qml.expval(qml.PauliZ(0))
  
  qnode = PassthruQNode(circuit, dev)
  params = tf.Variable([0.3, 0.1])
  
  with tf.GradientTape() as tape:
      tape.watch(params)
      res = qnode(params)
  
  grad = tape.gradient(res, params)
  

• Added the qml.RotosolveOptimizer, a gradient-free optimizer that minimizes the quantum function by updating each parameter, one-by-one, via a closed-form expression while keeping other parameters fixed.
  (#636) (#539)

• Added the qml.RotoselectOptimizer, which uses Rotosolve to minimizes a quantum function with respect to both the
  rotation operations applied and the rotation parameters. (#636) (#539)

  For example, given a quantum function f that accepts parameters x and a list of corresponding rotation operations generators, the Rotoselect optimizer will, at each step, update both the parameter values and the list of rotation gates to minimize the loss:

  >>> opt = qml.optimize.RotoselectOptimizer()
  >>> x = [0.3, 0.7]
  >>> generators = [qml.RX, qml.RY]
  >>> for _ in range(100):
  ...     x, generators = opt.step(f, x, generators)
  

• Added the PauliRot gate, which performs an arbitrary Pauli rotation on multiple qubits, and the MultiRZ gate,
  which performs a rotation generated by a tensor product of Pauli Z operators. (#559)

  dev = qml.device('default.qubit', wires=4)
  
  @qml.qnode(dev)
  def circuit(angle):
      qml.PauliRot(angle, "IXYZ", wires=[0, 1, 2, 3])
      return [qml.expval(qml.PauliZ(wire)) for wire in [0, 1, 2, 3]]
  

  >>> circuit(0.4)
  [1.         0.92106099 0.92106099 1.        ]
  >>> print(circuit.draw())
   0: ──╭RI(0.4)──┤ ⟨Z⟩
   1: ──├RX(0.4)──┤ ⟨Z⟩
   2: ──├RY(0.4)──┤ ⟨Z⟩
   3: ──╰RZ(0.4)──┤ ⟨Z⟩
  

  If the PauliRot gate is not supported on the target device, it will be decomposed into Hadamard, RX and MultiRZ gates. Note that identity gates in the Pauli word result in untouched wires:

  >>> print(circuit.draw())
   0: ───────────────────────────────────┤ ⟨Z⟩
   1: ──H──────────╭RZ(0.4)──H───────────┤ ⟨Z⟩
   2: ──RX(1.571)──├RZ(0.4)──RX(-1.571)──┤ ⟨Z⟩
   3: ─────────────╰RZ(0.4)──────────────┤ ⟨Z⟩
  

  If the MultiRZ gate is not supported, it will be decomposed into
  CNOT and RZ gates:

  >>> print(circuit.draw())
   0: ──────────────────────────────────────────────────┤ ⟨Z⟩
   1: ──H──────────────╭X──RZ(0.4)──╭X──────H───────────┤ ⟨Z⟩
   2: ──RX(1.571)──╭X──╰C───────────╰C──╭X──RX(-1.571)──┤ ⟨Z⟩
   3: ─────────────╰C───────────────────╰C──────────────┤ ⟨Z⟩
  

• PennyLane now provides DiagonalQubitUnitary for diagonal gates, that are e.g., encountered in IQP circuits. These kinds of gates can be evaluated much faster on a simulator device. (#567)

  The gate can be used, for example, to efficiently simulate oracles:

  dev = qml.device('default.qubit', wires=3)
  
  # Function as a bitstring
  f = np.array([1, 0, 0, 1, 1, 0, 1, 0])
  
  @qml.qnode(dev)
  def circuit(weights1, weights2):
      qml.templates.StronglyEntanglingLayers(weights1, wires=[0, 1, 2])
  
      # Implements the function as a phase-kickback oracle
      qml.DiagonalQubitUnitary((-1)**f, wires=[0, 1, 2])
  
      qml.templates.StronglyEntanglingLayers(weights2, wires=[0, 1, 2])
      return [qml.expval(qml.PauliZ(w)) for w in range(3)]
  

• Added the TensorN CVObservable that can represent the tensor product of the NumberOperator on photonic backends. (#608)

• Added the ArbitraryUnitary and ArbitraryStatePreparation templates, which use PauliRot gates to perform an arbitrary unitary and prepare an arbitrary basis state with the minimal number of parameters. (#590)

  dev = qml.device('default.qubit', wires=3)
  
  @qml.qnode(dev)
  def circuit(weights1, weights2):
        qml.templates.ArbitraryStatePreparation(weights1, wires=[0, 1, 2])
        qml.templates.ArbitraryUnitary(weights2, wires=[0, 1, 2])
        return qml.probs(wires=[0, 1, 2])
  

• Added the IQPEmbedding template, which encodes inputs into the diagonal gates of an IQP circuit. (#605)

• Added the SimplifiedTwoDesign template, which implements the circuit design of Cerezo et al. (2020). (#556)

• Added the BasicEntanglerLayers template, which is a simple layer architecture of rotations and CNOT nearest-neighbour entanglers. (#555)

• PennyLane now offers a broadcasting function to easily construct templates: qml.broadcast() takes single quantum operations or other templates and applies them to wires in a specific pattern. (#515) (#522) (#526) (#603)

  For example, we can use broadcast to repeat a custom template across multiple wires:

  from pennylane.templates import template
  
  @template
  def mytemplate(pars, wires):
      qml.Hadamard(wires=wires)
      qml.RY(pars, wires=wires)
  
  dev = qml.device('default.qubit', wires=3)
  
  @qml.qnode(dev)
  def circuit(pars):
      qml.broadcast(mytemplate, pattern="single", wires=[0,1,2], parameters=pars)
      return qml.expval(qml.PauliZ(0))
  

  >>> circuit([1, 1, 0.1])
  -0.841470984807896
  >>> print(circuit.draw())
   0: ──H──RY(1.0)──┤ ⟨Z⟩
   1: ──H──RY(1.0)──┤
   2: ──H──RY(0.1)──┤
  

  For other available patterns, see the broadcast function documentation.

• The QAOAEmbedding now uses the new MultiRZ gate as a ZZ entangler, which changes the convention. While previously, the ZZ gate in the embedding was implemented as

  CNOT(wires=[wires[0], wires[1]])
  RZ(2 * parameter, wires=wires[0])
  CNOT(wires=[wires[0], wires[1]])
  

  the MultiRZ corresponds to

  CNOT(wires=[wires[1], wires[0]])
  RZ(parameter, wires=wires[0])
  CNOT(wires=[wires[1], wires[0]])
  

  which differs in the factor of 2, and fixes a bug in the wires that the CNOT was applied to. (#609)

• Probability methods are handled by QubitDevice and device method requirements are modified to simplify plugin development. (#573)

• The internal variables All and Any to mark an Operation as acting on all or any wires have been renamed to AllWires and AnyWires. (#614)

• Improvements to the speed/performance of the default.qubit device. (#567) (#559)

• Added the "backprop" and "device" differentiation methods to the qnode decorator. (#552)

  • "backprop": Use classical backpropagation. Default on simulator devices that are classically end-to-end differentiable.
    The returned QNode can only be used with the same machine learning framework (e.g., default.tensor.tf simulator with the tensorflow interface).

  • "device": Queries the device directly for the gradient.

  Using the "backprop" differentiation method with the default.tensor.tf device, the created QNode is a 'white-box', and is tightly integrated with the overall TensorFlow computation:

  >>> dev = qml.device("default.tensor.tf", wires=1)
  >>> @qml.qnode(dev, interface="tf", diff_method="backprop")
  >>> def circuit(x):
  ...     qml.RX(x[1], wires=0)
  ...     qml.Rot(x[0], x[1], x[2], wires=0)
  ...     return qml.expval(qml.PauliZ(0))
  >>> vars = tf.Variable([0.2, 0.5, 0.1])
  >>> with tf.GradientTape() as tape:
  ...     res = circuit(vars)
  >>> tape.gradient(res, vars)
  <tf.Tensor: shape=(3,), dtype=float32, numpy=array([-2.2526717e-01, -1.0086454e+00,  1.3877788e-17], dtype=float32)>
  

• The circuit drawer now displays inverted operations, as well as wires where probabilities are returned from the device: (#540)

  >>> @qml.qnode(dev)
  ... def circuit(theta):
  ...     qml.RX(theta, wires=0)
  ...     qml.CNOT(wires=[0, 1])
  ...     qml.S(wires=1).inv()
  ...     return qml.probs(wires=[0, 1])
  >>> circuit(0.2)
  array([0.99003329, 0.        , 0.        , 0.00996671])
  >>> print(circuit.draw())
  0: ──RX(0.2)──╭C───────╭┤ Probs
  1: ───────────╰X──S⁻¹──╰┤ Probs
  

• You can now evaluate the metric tensor of a VQE Hamiltonian via the new VQECost.metric_tensor method. This allows VQECost objects to be directly optimized by the quantum natural gradient optimizer (qml.QNGOptimizer). (#618)

• The input check functions in pennylane.templates.utils are now public and visible in the API documentation. (#566)

• Added keyword arguments for step size and order to the qnode decorator, as well as the QNode and JacobianQNode classes. This enables the user to set the step size and order when using finite difference methods. These options are also exposed when creating QNode collections. (#530) (#585) (#587)

• The decomposition for the CRY gate now uses the simpler form RY @ CNOT @ RY @ CNOT (#547)

• The underlying queuing system was refactored, removing the qml._current_context property that held the currently active QNode or OperationRecorder. Now, all objects that expose a queue for operations inherit from QueuingContext and
  register their queue globally. (#548)

• The PennyLane repository has a new benchmarking tool which supports the comparison of different git revisions. (#568) (#560) (#516)

• Updated the development section by creating a landing page with links to sub-pages containing specific guides. (#596)

• Extended the developer's guide by a section explaining how to add new templates. (#564)

• tf.GradientTape().jacobian() can now be evaluated on QNodes using the TensorFlow interface. (#626)

• RandomLayers() is now compatible with the qiskit devices. (#597)

• DefaultQubit.probability() now returns the correct probability when called with device.analytic=False. (#563)

• Fixed a bug in the StronglyEntanglingLayers template, allowing it to work correctly when applied to a single wire. (544)

• Fixed a bug when inverting operations with decompositions; operations marked as inverted are now correctly inverted when the fallback decomposition is called. (#543)

• The QNode.print_applied() method now correctly displays wires where qml.prob() is being returned. #542

This release contains contributions from (in alphabetical order):

Ville Bergholm, Lana Bozanic, Thomas Bromley, Theodor Isacsson, Josh Izaac, Nathan Killoran, Maggie Li, Johannes Jakob Meyer, Maria Schuld, Sukin Sim, Antal Száva.

Improvements

• Beginning of support for Python 3.8, with the test suite now being run in a Python 3.8 environment. (#501)

Documentation

• Present templates as a gallery of thumbnails showing the basic circuit architecture. (#499)

Bug fixes

• Fixed a bug where multiplying a QNode parameter by 0 caused a divide by zero error when calculating the parameter shift formula. (#512)

• Fixed a bug where the shape of differentiable QNode arguments was being cached on the first construction, leading to indexing errors if the QNode was re-evaluated if the argument changed shape. (#505)

Contributors

This release contains contributions from (in alphabetical order):

Ville Bergholm, Josh Izaac, Maria Schuld, Antal Száva.

See the release notes on the PennyLane website for code examples and more details.

New features since last release

• Added a quantum chemistry package, pennylane.qchem, which supports integration with OpenFermion, Psi4, PySCF, and OpenBabel. Functions and classes for creating and solving VQE
  problems have also been addded. (#453) (#467)

  Features include:

  • Generate the qubit Hamiltonians directly starting with the atomic structure of the molecule.
  • Calculate the mean-field (Hartree-Fock) electronic structure of molecules.
  • Allow to define an active space based on the number of active electrons and active orbitals.
  • Perform the fermionic-to-qubit transformation of the electronic Hamiltonian by
    using different functions implemented in OpenFermion.
  • Convert OpenFermion's QubitOperator to a Pennylane Hamiltonian class.
  • Perform a Variational Quantum Eigensolver (VQE) computation with this Hamiltonian in PennyLane.
  • qml.Hamiltonian: a lightweight class for representing qubit Hamiltonians
  • qml.VQECost: a class for quickly constructing a differentiable cost function
    given a circuit ansatz, Hamiltonian, and one or more devices

  Check out the quantum chemistry quickstart, as well the quantum chemistry and VQE tutorials.

• Added a circuit drawing feature that provides a text-based representation of a QNode instance. It can be invoked via qnode.draw(). The user can specify to display variable names instead of variable values and choose either an ASCII or Unicode charset. (#446)

• Added QAOAEmbedding and its parameter initialization as a new trainable template.
  (#442)

• Added the qml.probs() measurement function, allowing QNodes to differentiate variational circuit probabilities on simulators and hardware. QNodes that return probabilities fully support autodifferentiation. (#432)

• Added the convenience load functions qml.from_pyquil, qml.from_quil and qml.from_quil_file that convert pyQuil objects and Quil code to PennyLane templates. This feature requires version 0.8 or above of the PennyLane-Forest plugin. (#459)

• Added a qml.inv method that inverts templates and sequences of Operations. Added a @qml.template decorator that makes templates return the queued Operations. (#462)

• Added the QNodeCollection container class, that allows independent QNodes to be stored and evaluated simultaneously. Experimental support for asynchronous evaluation of contained QNodes is provided with the parallel=True keyword argument. (#466)

• Added a high level qml.map function, that maps a quantum circuit template over a list of observables or devices, returning a QNodeCollection. (#466)

• Added high level qml.sum, qml.dot, qml.apply functions that act on QNode collections. qml.sum and qml.dot take the sum of a QNode collection, and a dot product of tensors/arrays/QNode collections, respectively.(#466)

Breaking changes

• Deprecated the old-style QNode such that only the new-style QNode and its syntax can be used, moved all related files from the pennylane/beta folder to pennylane. (#440)

Improvements

• Added the Tensor.prune() method and the Tensor.non_identity_obs property for extracting non-identity instances from the observables making up a Tensor instance. (#498)

• Renamed the expt.tensornet and expt.tensornet.tf devices to default.tensor and default.tensor.tf. (#495)

• Added a serialization method to the CircuitGraph class that is used to create a unique hash for each quantum circuit graph. (#470)

• Added the Observable.eigvals method to return the eigenvalues of observables. (#449)

• Added the Observable.diagonalizing_gates method to return the gates that diagonalize an observable in the computational basis. (#454)

• Added the Operator.matrix method to return the matrix representation of an operator in the computational basis. (#454)

• Added a QubitDevice class which implements common functionalities of plugin devices such that plugin devices can rely on these implementations. The new QubitDevice includes a new execute method, which allows for more convenient plugin design. As a result, the way samples are generated on qubit based devices has been unified. (#461) (#452) (#473)

• Improved documentation of AmplitudeEmbedding and BasisEmbedding templates. (#441) (#439)

• Codeblocks in the documentation now have a 'copy' button for easily copying examples. (#437)

Documentation

• Update the developers plugin guide to use QubitDevice. (#483)

Bug fixes

• Fixed a bug in CVQNode._pd_analytic, where non-descendant observables were not Heisenberg-transformed before evaluating the partial derivatives when using the order-2 parameter-shift method, resulting in an erroneous Jacobian for some circuits. (#433)

Contributors

This release contains contributions from (in alphabetical order):

Juan Miguel Arrazola, Ville Bergholm, Alain Delgado Gran, Olivia Di Matteo, Theodor Isacsson, Josh Izaac, Soran Jahangiri, Nathan Killoran, Johannes Jakob Meyer, Zeyue Niu, Maria Schuld, Antal Száva.

New features since last release

• Custom padding constant in AmplitudeEmbedding is supported (see 'Breaking changes'.) #419

• StronglyEntanglingLayer and RandomLayer now work with a single wire. #409 #413

• Added support for applying the inverse of an Operation within a circuit. #377

• Added an OperationRecorder() context manager, that allows templates and quantum functions to be executed while recording events. The recorder can be used with and without QNodes as a debugging utility. #388

• Operations can now specify a decomposition that is used when the desired operation is not supported on the target device. #396

• The ability to load circuits from external frameworks as templates has been added via the new qml.load() function. This feature requires plugin support --- this initial release provides support for Qiskit circuits and QASM files when pennylane-qiskit is installed, via the functions qml.from_qiskit and qml.from_qasm. #418

• An experimental tensor network device has been added #416 #395 #394 #380

• An experimental tensor network device which uses TensorFlow for backpropagation has been added #427

• Custom padding constant in AmplitudeEmbedding is supported (see 'Breaking changes'.) #419

Breaking changes

• The pad parameter in `AmplitudeEmbedding()is now eitherNone`` (no automatic padding), or a number that is used as the padding constant. #419

• Initialization functions now return a single array of weights per function. Utilities for multi-weight templates Interferometer() and CVNeuralNetLayers() are provided. #412

• The single layer templates RandomLayer(), CVNeuralNetLayer() and StronglyEntanglingLayer() have been turned into private functions _random_layer(), _cv_neural_net_layer() and _strongly_entangling_layer(). Recommended use is now via the corresponding Layers() templates. #413

Improvements

• Added extensive input checks in templates. #419

• Templates integration tests are rewritten - now cover keyword/positional argument passing, interfaces and combinations of templates. #409 #419

• State vector preparation operations in the default.qubit plugin can now be applied to subsets of wires, and are restricted to being the first operation in a circuit. #346

• The QNode class is split into a hierarchy of simpler classes. #354 #398 #415 #417 #425

• Added the gates U1, U2 and U3 parametrizing arbitrary unitaries on 1, 2 and 3 qubits and the Toffoli gate to the set of qubit operations. #396

• Changes have been made to accomodate the movement of the main function in pytest._internal to pytest._internal.main in pip 19.3. #404

• Added the templates BasisStatePreparation and MottonenStatePreparation that use gates to prepare a basis state and an arbitrary state respectively. #336

• Added decompositions for BasisState and QubitStateVector based on state preparation templates.
  #414

• Replaces the pseudo-inverse in the quantum natural gradient optimizer (which can be numerically unstable) with np.linalg.solve. #428

Contributors

This release contains contributions from (in alphabetical order):

Ville Bergholm, Josh Izaac, Nathan Killoran, Angus Lowe, Johannes Jakob Meyer, Oluwatobi Ogunbayo, Maria Schuld, Antal Száva.

New features since last release

• Added a print_applied method to QNodes, allowing the operation and observable queue to be printed as last constructed. #378

Improvements

• A new Operator base class is introduced, which is inherited by both the Observable class and the Operation class. #355

• Removed deprecated @abstractproperty decorators in _device.py. #374

• Comprehensive gradient tests have been added for the interfaces. #381

Documentation

• The new restructured documentation has been polished and updated. #387 #375 #372 #370 #369 #367 #364

• Updated the development guides. #382 #379

• Added all modules, classes, and functions to the API section in the documentation. #373

Bug fixes

• Replaces the existing np.linalg.norm normalization with hand-coded normalization, allowing AmplitudeEmbedding` to be used with differentiable parameters. AmplitudeEmbedding tests have been added and improved. #376

Contributors

This release contains contributions from (in alphabetical order):

Josh Izaac, Nathan Killoran, Maria Schuld, Antal Száva

New features since last release

• The devices default.qubit and default.gaussian have a new initialization parameter analytic that indicates if expectation values and variances should be calculated analytically and not be estimated from data. #317

• Added C-SWAP gate to the set of qubit operations #330

• The TensorFlow interface has been renamed from "tfe" to "tf", and now supports TensorFlow 2.0. #337

• Added the S and T gates to the set of qubit operations. #343

• Tensor observables are now supported within the expval, var, and sample functions, by using the @ operator. #267

Breaking changes

• The argument n specifying the number of samples in the method Device.sample was removed. Instead, the method will always return Device.shots many samples. #317

Improvements

• The number of shots / random samples used to estimate expectation values and variances, Device.shots, can now be changed after device creation. #317

• Unified import shortcuts to be under qml in qnode.py and test_operation.py #329

• The quantum natural gradient now uses scipy.linalg.pinvh which is more efficient for symmetric matrices than the previously used scipy.linalg.pinv. #331

• The deprecated qml.expval.Observable syntax has been removed. #267

• Remainder of the unittest-style tests were ported to pytest. #310

• The do_queue argument for operations now only takes effect within QNodes. Outside of QNodes, operations can now be instantiated without needing to specify do_queue. #359

Documentation

• The docs are rewritten and restructured to contain a code introduction section as well as an API section. #314

• Added Ising model example to the tutorials [#319] (https://github.com/XanaduAI/pennylane/pull/319)

• Added tutorial for QAOA on MaxCut problem #328

• Added QGAN flow chart figure to its tutorial #333

• Added missing figures for gallery thumbnails of state-preparation and QGAN tutorials #326

• Fixed typos in the state preparation tutorial #321

• Fixed bug in VQE tutorial 3D plots #327

Bug fixes

• Fixed typo in measurement type error message in qnode.py #341

Contributors

This release contains contributions from (in alphabetical order):

Shahnawaz Ahmed, Ville Bergholm, Aroosa Ijaz, Josh Izaac, Nathan Killoran, Angus Lowe, Johannes Jakob Meyer, Maria Schuld, Antal Száva, Roeland Wiersema.

New features since last release

• Adds a new optimizer, qml.QNGOptimizer, which optimizes QNodes using quantum natural gradient descent. See https://arxiv.org/abs/1909.02108 for more details. #295 #311

• Adds a new QNode method, QNode.metric_tensor(), which returns the block-diagonal approximation to the Fubini-Study metric tensor evaluated on the attached device. #295

• Sampling support: QNodes can now return a specified number of samples from a given observable via the top-level pennylane.sample() function. To support this on plugin devices, there is a new Device.sample method.

  Calculating gradients of QNodes that involve sampling is not possible. #256

• default.qubit has been updated to provide support for sampling. #256

• Added controlled rotation gates to PennyLane operations and default.qubit plugin. #251

Breaking changes

• The method Device.supported was removed, and replaced with the methods Device.supports_observable and Device.supports_operation. Both methods can be called with string arguments (dev.supports_observable('PauliX')) and class arguments (dev.supports_observable(qml.PauliX)). #276

• The following CV observables were renamed to comply with the new Operation/Observable scheme: MeanPhoton to NumberOperator, Homodyne to QuadOperator and NumberState to FockStateProjector. #243

Improvements

• The AmplitudeEmbedding function now provides options to normalize and pad features to ensure a valid state vector is prepared. #275

• Operations can now optionally specify generators, either as existing PennyLane operations, or by providing a NumPy array. #295 #313

• Adds a Device.parameters property, so that devices can view a dictionary mapping free parameters to operation parameters. This will allow plugin devices to take advantage of parametric compilation. #283

• Introduces two enumerations: Any and All, representing any number of wires and all wires in the system respectively. They can be imported from pennylane.operation, and can be used when defining the Operation.num_wires class attribute of operations. #277

  As part of this change:

  • All is equivalent to the integer 0, for backwards compatibility with the existing test suite

  • Any is equivalent to the integer -1 to allow numeric comparison operators to continue working

  • An additional validation is now added to the Operation class, which will alert the user that an operation with num_wires = All is being incorrectly.

• The one-qubit rotations in pennylane.plugins.default_qubit no longer depend on Scipy's expm. Instead they are calculated with Euler's formula. #292

• Creates an ObservableReturnTypes enumeration class containing Sample, Variance and Expectation. These new values can be assigned to the return_type attribute of an Observable. #290

• Changed the signature of the RandomLayer and RandomLayers templates to have a fixed seed by default. #258

• setup.py has been cleaned up, removing the non-working shebang, and removing unused imports. #262

Documentation

• A documentation refactor to simplify the tutorials and include Sphinx-Gallery. #291

  • Examples and tutorials previously split across the examples/ and doc/tutorials/ directories, in a mixture of ReST and Jupyter notebooks, have been rewritten as Python scripts with ReST comments in a single location, the examples/ folder.

  • Sphinx-Gallery is used to automatically build and run the tutorials. Rendered output is displayed in the Sphinx documentation.

  • Links are provided at the top of every tutorial page for downloading the tutorial as an executable python script, downloading the tutorial as a Jupyter notebook, or viewing the notebook on GitHub.

  • The tutorials table of contents have been moved to a single quick start page.

• Fixed a typo in QubitStateVector. #295

• Fixed a typo in the default_gaussian.gaussian_state function. #293

• Fixed a typo in the gradient recipe within the RX, RY, RZ operation docstrings. #248

• Fixed a broken link in the tutorial documentation, as a result of the qml.expval.Observable deprecation. #246

Bug fixes

• Fixed a bug where a PolyXP observable would fail if applied to subsets of wires on default.gaussian. #277

Contributors

This release contains contributions from (in alphabetical order):

Simon Cross, Aroosa Ijaz, Josh Izaac, Nathan Killoran, Johannes Jakob Meyer, Rohit Midha, Nicolás Quesada, Maria Schuld, Antal Száva, Roeland Wiersema.

New features since last release

• pennylane.expval() is now a top-level function, and is no longer a package of classes. For now, the existing pennylane.expval.Observable interface continues to work, but will raise a deprecation warning. #232

• Variance support: QNodes can now return the variance of observables, via the top-level pennylane.var() function. To support this on plugin devices, there is a new Device.var method.

  The following observables support analytic gradients of variances:

  • All qubit observables (requiring 3 circuit evaluations for involutory observables such as Identity, X, Y, Z; and 5 circuit evals for non-involutary observables, currently only qml.Hermitian)

  • First-order CV observables (requiring 5 circuit evaluations)

  Second-order CV observables support numerical variance gradients.

• pennylane.about() function added, providing details on current PennyLane version, installed plugins, Python,
  platform, and NumPy versions #186

• Removed the logic that allowed wires to be passed as a positional argument in quantum operations. This allows us to raise more useful error messages for the user if incorrect syntax is used. #188

• Adds support for multi-qubit expectation values of the pennylane.Hermitian() observable #192

• Adds support for multi-qubit expectation values in default.qubit. #202

• Organize templates into submodules #195. This included the following improvements:

  • Distinguish embedding templates, layer templates, and parameter templates.

  • New random initialization functions supporting the templates available in the new submodule pennylane.init.

  • Added a random circuit template (RandomLayers()), in which rotations and 2-qubit gates are randomly distributed over the wires

  • Add various embedding strategies

Breaking changes

• The Device methods expectations, pre_expval, and post_expval have been renamed to observables, pre_measure, and post_measure respectively. #232

Improvements

• default.qubit plugin now uses np.tensordot when applying quantum operations and evaluating expectations, resulting in significant speedup #239, #241

• Allows division of quantum operation parameters by a constant #179

• Portions of the test suite are in the process of being ported to pytest. Note: this is still a work in progress.

  Ported tests include:

  • test_ops.py
  • test_about.py
  • test_classical_gradients.py
  • test_observables.py
  • test_measure.py
  • test_init.py
  • test_templates*.py
  • test_ops.py
  • test_variable.py
  • test_qnode.py (partial)

Bug fixes

• Fixes a bug in Device.supported, which would incorrectly mark an operation as supported if it shared a name with an observable #203

• Fixes a bug in Operation.wires, by explicitly casting the type of each wire to an integer #206

• Removes code in PennyLane which configured the logger, as this would clash with users' configurations #208

• Fixes a bug in default.qubit, in which QubitStateVector operations were accidentally being cast to np.float instead of np.complex. #211

Contributors

This release contains contributions from:

Shahnawaz Ahmed, riveSunder, Aroosa Ijaz, Josh Izaac, Nathan Killoran, Maria Schuld.

Bug fixes

• Fixed a bug where the interfaces submodule was not correctly being packaged via setup.py.

New features since last release

• PennyLane now includes a new interfaces submodule, which enables QNode integration with additional machine learning libraries (#165).
• Adds support for an experimental PyTorch interface for QNodes
• Adds support for an experimental TensorFlow eager execution interface for QNodes
• Adds a PyTorch+GPU+QPU tutorial to the documentation
• Documentation now includes links and tutorials including the new PennyLane-Forest plugin.

Improvements

• Printing a QNode object, via print(qnode) or in an interactive terminal, now displays more useful information regarding the QNode, including the device it runs on, the number of wires, it's interface, and the quantum function it uses:

  >>> print(qnode)
  <QNode: device='default.qubit', func=circuit, wires=2, interface=PyTorch>
  

Contributors

This release contains contributions from:

Josh Izaac and Nathan Killoran.

New features since last release

• Added the Identity expectation value for both CV and qubit models (#135)
• Added the templates.py submodule, containing some commonly used QML models to be used as ansatz in QNodes (#133)
• Added the qml.Interferometer CV operation (#152)
• Wires are now supported as free QNode parameters (#151)
• Added ability to update stepsizes of the optimizers (#159)

Improvements

• Removed use of hardcoded values in the optimizers, made them parameters (see #131 and #132)
• Created the new PlaceholderExpectation, to be used when both CV and qubit expval modules contain expectations with the same name
• Provide the plugins a way to view the operation queue before applying operations. This allows for on-the-fly modifications of the queue, allowing hardware-based plugins to support the full range of qubit expectation values. (#143)
• QNode return values now support any form of sequence, such as lists, sets, etc. (#144)
• CV analytic gradient calculation is now more robust, allowing for operations which may not themselves be differentiated, but have a well defined _heisenberg_rep method, and so may succeed operations that are analytically differentiable (#152)

Bug fixes

• Fixed a bug where the variational classifier example was not batching when learning parity (see #128 and #129)
• Fixed an inconsistency where some initial state operations were documented as accepting complex parameters - all operations now accept real values (#146)

Contributors

This release contains contributions from:

Christian Gogolin, Josh Izaac, Nathan Killoran, and Maria Schuld.

First public release of PennyLane.

Contributors

This release contains contributions from:

Ville Bergholm, Josh Izaac, Maria Schuld, Christian Gogolin, and Nathan Killoran.