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arXiv:2307.08167

Computing the gradients with respect to all parameters of a quantum neural network using a single circuit

Guang Ping He

Published Jul 16, 2023• 1 citation
arXivHTMLPDF

Abstract

Finding gradients is a crucial step in training machine learning models. For quantum neural networks, computing gradients using the parameter-shift rule requires calculating the cost function twice for each adjustable parameter in the network. When the total number of parameters is large, the quantum circuit must be repeatedly adjusted and executed, leading to significant computational overhead. Here we propose an approach to compute all gradients using a single circuit only, significantly reducing both the circuit depth and the number of classical registers required. We experimentally validate our approach on both quantum simulators and IBM's real quantum hardware, demonstrating that our method significantly reduces circuit compilation time compared to the conventional approach, resulting in a substantial speedup in total runtime.

DOI
10.48550/arxiv.2307.08167

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Finding gradients is a crucial step in training machine learning models. For quantum neural networks, computing gradients using the parameter-shift rule requires calculating the cost function twice for each adjustable parameter in the network. When the total number of parameters is large, the quantum circuit must be repeatedly adjusted and executed, leading to significant computational overhead. Here we propose an approach to compute all gradients using a single circuit only, significantly reducing both the circuit depth and the number of classical registers required. We experimentally validate our approach on both quantum simulators and IBM's real quantum hardware, demonstrating that our method significantly reduces circuit compilation time compared to the conventional approach, resulting in a substantial speedup in total runtime.
Finding gradients is a crucial step in training machine learning models. For quantum neural networks, computing gradients using the parameter-shift rule requires calculating the cost function twice for each adjustable parameter in the network. When the total number of parameters is large, the quantum circuit must be repeatedly adjusted and executed, leading to significant computational overhead. Here, we propose an approach to compute all gradients using only a single circuit, significantly reducing both the circuit depth and the number of classical registers required. Although the theoretical complexity of gradient calculation and the total number of measurements are not reduced by this approach, a considerable reduction in the number of unique circuit compilations and job submissions is achieved. We experimentally validate our approach on both quantum simulators and IBM’s real quantum hardware, demonstrating that our method significantly reduces circuit compilation time compared to the conventional approach, resulting in a substantial speedup in total runtime.
Scaling parametrized quantum circuits to a larger number of qubits is a central challenge in Quantum Machine Learning: gradient estimation via the parameter-shift rule quickly becomes prohibitively expensive, while gradient-free optimizers offer limited convergence guarantees. We apply the Pauli propagation framework to a broad class of Quantum Machine Learning problems in which the loss is expressed as a function of expectation values of the circuit's observables, while keeping the relevant quantity of interest, such as the quantum state or its samples, classically intractable to compute. By propagating the observables backward through the circuit, we obtain an explicit parametric expression for the loss that can be minimized entirely on classical hardware. We also present complementary strategies to make propagation tractable at large scale, including weight-based and degree-based truncations and pruning heuristics. We demonstrate the approach on two benchmarks run on 64-qubit circuits: Variational Quantum Eigensolver on a two-dimensional Ising model, and training of a discrete-type generative model for binary images. In both cases, the classically pre-trained parameters are deployed on the IBM quantum processor ibm_berlin. For generative learning, we additionally show that the circuits considered here require substantially fewer parametrized gates than IQP-style ansätze, reducing transpilation overhead and making deployment on current quantum hardware feasible.
The discovery of the backpropagation algorithm ranks among one of the most important moments in the history of machine learning, and has made possible the training of large-scale neural networks through its ability to compute gradients at roughly the same computational cost as model evaluation. Despite its importance, a similar backpropagation-like scaling for gradient evaluation of parameterised quantum circuits has remained elusive. Currently, the most popular method requires sampling from a number of circuits that scales with the number of circuit parameters, making training of large-scale quantum circuits prohibitively expensive in practice. Here we address this problem by introducing a class of structured circuits that are not known to be classically simulable and admit gradient estimation with significantly fewer circuits. In the simplest case – for which the parameters feed into commuting quantum gates – these circuits allow for fast estimation of the gradient, higher order partial derivatives and the Fisher information matrix. Moreover, specific families of parameterised circuits exist for which the scaling of gradient estimation is in line with classical backpropagation, and can thus be trained at scale. In a toy classification problem on 16 qubits, such circuits show competitive performance with other methods, while reducing the training cost by about two orders of magnitude.
Quantum computers can efficiently sample from probability distributions that are believed to be classically intractable, providing a foundation for quantum generative modeling. However, practical training of such models remains challenging, as gradient evaluation via the parameter-shift rule scales linearly with the number of parameters and requires repeated expectation-value estimation under finite-shot noise. We introduce a training framework that extends the principle of contrastive divergence to quantum models. By deriving the circuit structure and providing a general recipe for constructing it, we obtain quantum circuits that generate the samples required for parameter updates, yielding constant scaling with respect to the cost of a forward pass, analogous to backpropagation in classical neural networks. Numerical results demonstrate that it attains comparable accuracy to likelihood-based optimization while requiring substantially fewer samples. The framework thereby establishes a scalable route to training expressive quantum generative models directly on quantum hardware.
We present a novel method for determining gradients of parameterised quantum circuits (PQCs) in hybrid quantum-classical machine learning models by applying the multivariate version of the simultaneous perturbation stochastic approximation (SPSA) algorithm. The gradients of PQC layers can be calculated with an overhead of two evaluations per circuit per forward-pass independent of the number of circuit parameters, compared to the linear scaling of the parameter shift rule. These are then used in the backpropagation algorithm by applying the chain rule. We compare our method to the parameter shift rule for different circuit widths and batch sizes, and for a range of learning rates. We find that, as the number of qubits increases, our method converges significantly faster than the parameter shift rule and to a comparable accuracy, even when considering the optimal learning rate for each method.
Training parameterised quantum circuits (PQCs) on quantum hardware is bottlenecked by the measurement cost of gradient estimation, which under the parameter-shift rule scales linearly in the number of trainable parameters and dominates the total shot budget of training at scale. In this work, we propose a framework of forward gradient estimators for PQCs, based on the forward mode of automatic differentiation, that yields an unbiased estimator of the gradient by averaging a freely tunable number of random directional derivatives and recovers SPSA, random coordinate descent, and the parameter-shift rule as limiting cases, with no ancilla qubits or controlled-gate overhead. We prove that stochastic quantum forward gradient descent converges under standard assumptions, with an explicit second-moment expansion that interpolates between the single-direction extreme of SPSA and the full-gradient extreme of parameter-shift. Within this framework we derive QUIVER (Quantum Iterative V-adaptive Estimator Rule), an adaptive optimiser for parameterised circuits whose update rule follows from a closed-form minimum measurement-cost allocation. We show numerically that forward gradients train Hamming-weight-preserving orthogonal quantum neural networks with up to 60 qubits and 1770 parameters on the ECG5000 and MNIST datasets orders of magnitude more efficiently than the parameter-shift rule. We also demonstrate that our proposed QUIVER optimiser can outperform iCANS and gCANS measurement-frugal optimisers on optimisation problems using the quantum approximate optimisation algorithm and quantum simulation with the variational quantum eigensolver.