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arXiv:2004.06252

Operator Sampling for Shot-frugal Optimization in Variational Algorithms

Andrew Arrasmith, Łukasz Cincio, Rolando D. Somma, Patrick J. Coles

Published Apr 14, 2020• 47 citations
arXivHTMLPDF

Abstract

Quantum chemistry is a near-term application for quantum computers. This application may be facilitated by variational quantum-classical algorithms (VQCAs), although a concern for VQCAs is the large number of measurements needed for convergence, especially for chemical accuracy. Here we introduce a strategy for reducing the number of measurements (i.e., shots) by randomly sampling operators $h_i$ from the overall Hamiltonian $H = \sum_i c_i h_i$. In particular, we employ weighted sampling, which is important when the $c_i$'s are highly non-uniform, as is typical in chemistry. We integrate this strategy with an adaptive optimizer developed recently by our group to construct an improved optimizer called Rosalin (Random Operator Sampling for Adaptive Learning with Individual Number of shots). Rosalin implements stochastic gradient descent while adapting the shot noise for each partial derivative and randomly assigning the shots amongst the $h_i$ according to a weighted distribution. We implement this and other optimizers to find the ground states of molecules H$_2$, LiH, and BeH$_2$, without and with quantum hardware noise, and Rosalin outperforms other optimizers in most cases.

DOI
10.48550/arxiv.2004.06252

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Quantum chemistry is a near-term application for quantum computers. This application may be facilitated by variational quantum-classical algorithms (VQCAs), although a concern for VQCAs is the large number of measurements needed for convergence, especially for chemical accuracy. Here we introduce a strategy for reducing the number of measurements (i.e., shots) by randomly sampling operators hih_ihi​ from the overall Hamiltonian H=∑icihiH = \sum_i c_i h_iH=∑i​ci​hi​. In particular, we employ weighted sampling, which is important when the cic_ici​'s are highly non-uniform, as is typical in chemistry. We integrate this strategy with an adaptive optimizer developed recently by our group to construct an improved optimizer called Rosalin (Random Operator Sampling for Adaptive Learning with Individual Number of shots). Rosalin implements stochastic gradient descent while adapting the shot noise for each partial derivative and randomly assigning the shots amongst the hih_ihi​ according to a weighted distribution. We implement this and other optimizers to find the ground states of molecules H2_22​, LiH, and BeH2_22​, without and with quantum hardware noise, and Rosalin outperforms other optimizers in most cases.
Variational hybrid quantum-classical algorithms (VHQCAs) have the potential to be useful in the era of near-term quantum computing. However, recently there has been concern regarding the number of measurements needed for convergence of VHQCAs. Here, we address this concern by investigating the classical optimizer in VHQCAs. We introduce a novel optimizer called individual Coupled Adaptive Number of Shots (iCANS). This adaptive optimizer frugally selects the number of measurements (i.e., number of shots) both for a given iteration and for a given partial derivative in a stochastic gradient descent. We numerically simulate the performance of iCANS for the variational quantum eigensolver and for variational quantum compiling, with and without noise. In all cases, and especially in the noisy case, iCANS tends to out-perform state-of-the-art optimizers for VHQCAs. We therefore believe this adaptive optimizer will be useful for realistic VHQCA implementations, where the number of measurements is limited.
Abstract Quantum-enhanced data science, also known as quantum machine learning (QML), is of growing interest as an application of near-term quantum computers. Variational QML algorithms have the potential to solve practical problems on real hardware, particularly when involving quantum data. However, training these algorithms can be challenging and calls for tailored optimization procedures. Specifically, QML applications can require a large shot-count overhead due to the large datasets involved. In this work, we advocate for simultaneous random sampling over both the dataset as well as the measurement operators that define the loss function. We consider a highly general loss function that encompasses many QML applications, and we show how to construct an unbiased estimator of its gradient. This allows us to propose a shot-frugal gradient descent optimizer called Refoqus (REsource Frugal Optimizer for QUantum Stochastic gradient descent). Our numerics indicate that Refoqus can save several orders of magnitude in shot cost, even relative to optimizers that sample over measurement operators alone.
Abstract Variational quantum eigensolvers are considered promising approaches for quantum chemistry on near-term quantum hardware, yet their performance is strongly affected by sampling noise. Despite the widespread use of classical optimizers, their robustness under realistic finite-shot sampling conditions remains insufficiently understood.The optimization of the truncated Variational Hamiltonian Ansatz for H2, H4, and LiH is investigated using eight classical optimization algorithms. A total of 1,280 independent optimization runs are performed under both exact statevector and finite-shot sampling conditions.Finite-shot sampling is found to reshape optimization dynamics and reverse optimizer rankings observed in noiseless simulations. While gradient-based methods achieve near-machine precision in exact simulations, their performance deteriorates substantially under sampling noise. In contrast, population-based approaches, particularly the Covariance Matrix Adaptation Evolution Strategy, remain robust, achieving corrected errors below 5 x 10-4 Ha for H2 and below 10-2 Ha for LiH.Finite-shot sampling is further shown to frequently produce apparent violations of the variational principle. By reevaluating candidate solutions using 105 measurements, sampling-induced fluctuations are exploited to obtain energy estimates beyond the intrinsic sampling limit.These results provide practical guidelines for optimizer selection and highlight the importance of high-shot reevaluation in noisy variational quantum chemistry.
The optimization of Variational Quantum Eigensolver is severely challenged by finite-shot sampling noise, which distorts the cost landscape, creates false variational minima, and induces statistical bias called winner's curse. We investigate this phenomenon by benchmarking eight classical optimizers spanning gradient-based, gradient-free, and metaheuristic methods on quantum chemistry Hamiltonians H2_22​, H4_44​ chain, LiH (in both full and active spaces) using the truncated Variational Hamiltonian Ansatz. We analyze difficulties of gradient-based methods (e.g., SLSQP, BFGS) in noisy regimes, where they diverge or stagnate. We show that the bias of estimator can be corrected by tracking the \textit{population mean}, rather than the biased best individual when using population based optimizer. Our findings, which are shown to generalize to hardware-efficient circuits and condensed matter models, identify adaptive metaheuristics (specifically CMA-ES and iL-SHADE) as the most effective and resilient strategies. We conclude by presenting a set of practical guidelines for reliable VQE optimization under noise, centering on the co-design of physically motivated ansatz and the use of adaptive optimizers.
Variational Quantum Algorithms (VQAs) are a promising approach for practical applications like chemistry and materials science on near-term quantum computers as they typically reduce quantum resource requirements. However, in order to implement VQAs, an efficient classical optimization strategy is required. Here we present a new stochastic gradient descent method using an adaptive number of shots at each step, called the global Coupled Adaptive Number of Shots (gCANS) method, which improves on prior art in both the number of iterations as well as the number of shots required. These improvements reduce both the time and money required to run VQAs on current cloud platforms. We analytically prove that in a convex setting gCANS achieves geometric convergence to the optimum. Further, we numerically investigate the performance of gCANS on some chemical configuration problems. We also consider finding the ground state for an Ising model with different numbers of spins to examine the scaling of the method. We find that for these problems, gCANS compares favorably to all of the other optimizers we consider.
Efficient classical optimizers are crucial in practical implementations of Variational Quantum Algorithms (VQAs). In particular, to make Stochastic Gradient Descent (SGD) resource efficient, adaptive strategies have been proposed to determine the number of measurement shots used to estimate the gradient. However, existing strategies overlook the overhead that occurs in each iteration. In terms of wall-clock runtime, significant circuit-switching and communication latency can slow the optimization process when using a large number of iterations. In terms of economic cost when using cloud services, per-task prices can become significant. To address these issues, we present an adaptive strategy that balances the number of shots in each iteration to maximize expected gain per unit time or cost by explicitly taking into account the overhead. Our approach can be applied to not only to the simple SGD but also its variants, including Adam. Numerical simulations show that our adaptive shot strategy is actually efficient for Adam, outperforming many existing state-of-the-art adaptive shot optimizers. However, this is not the case for the simple SGD. When focusing on the number of shots as the resource, our adaptive-shots Adam with zero-overhead also outperforms existing optimizers.