PennyLane is a Python 3 software framework for optimization and machine learning of quantum and hybrid quantumclassical computations. The library provides a unified architecture for near-term quantum computing devices, supporting both qubit and continuous-variable paradigms. PennyLane's core feature is the ability to compute gradients of variational quantum circuits in a way that is compatible with classical techniques such as backpropagation. PennyLane thus extends the automatic differentiation algorithms common in optimization and machine learning to include quantum and hybrid computations. A plugin system makes the framework compatible with any gate-based quantum simulator or hardware.We provide plugins for Strawberry Fields, Rigetti Forest, Qiskit, and ProjectQ, allowing PennyLane optimizations to be run on publicly accessible quantum devices provided by Rigetti and IBM Q. On the classical front, PennyLane interfaces with accelerated machine learning libraries such as TensorFlow, PyTorch, and autograd. PennyLane can be used for the optimization of variational quantum eigensolvers, quantum approximate optimization, quantum machine learning models, and many other applications.

This work describes the theoretical foundation for all quantum chemistry functionality in PennyLane, a quantum computing software library specializing in quantum differentiable programming. We provide an overview of fundamental concepts in quantum chemistry, including the basic principles of the Hartree-Fock method. A flagship feature in PennyLane is the differentiable Hartree-Fock solver, allowing users to compute exact gradients of molecular Hamiltonians with respect to nuclear coordinates and basis set parameters. PennyLane provides specialized operations for quantum chemistry, including excitation gates as Givens rotations and templates for quantum chemistry circuits. Moreover, built-in simulators exploit sparse matrix techniques for representing molecular Hamiltonians that lead to fast simulation for quantum chemistry applications. In combination with PennyLane's existing methods for constructing, optimizing, and executing circuits, these methods allow users to implement a wide range of quantum algorithms for quantum chemistry. We discuss how PennyLane can be used to implement variational algorithms for calculating ground-state energies, excited-state energies, and energy derivatives, all of which can be differentiated with respect to both circuit and Hamiltonian parameters. We conclude with an example workflow describing how to jointly optimize circuit parameters, nuclear coordinates, and basis set parameters for quantum chemistry algorithms. By combining insights from quantum computing, computational chemistry, and machine learning, PennyLane is the first library for differentiable quantum computational chemistry.

Near-term quantum hardware can support two-qubit operations only on the qubits that can interact with each other. Therefore, to execute an arbitrary quantum circuit on the hardware, compilers have to first perform the task of qubit routing, i.e., to transform the quantum circuit either by inserting additional SWAP gates or by reversing existing CNOT gates to satisfy the connectivity constraints of the target topology. The depth of the transformed quantum circuits is minimized by utilizing the Monte Carlo tree search (MCTS) to perform qubit routing by making it both construct each action and search over the space of all actions. It is aided in performing these tasks by a Graph neural network that evaluates the value function and action probabilities for each state. Along with this, we propose a new method of adding mutex-lock like variables in our state representation which helps factor in the parallelization of the scheduled operations, thereby pruning the depth of the output circuit. Overall, our procedure (referred to as QRoute) performs qubit routing in a hardware agnostic manner, and it outperforms other available qubit routing implementations on various circuit benchmarks.

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