Optimizing parameterized quantum circuits is a key routine in using near-term quantum devices. However, the existing algorithms for such optimization require an excessive number of quantum-measurement shots for estimating expectation values of observables and repeating many iterations, whose cost has been a critical obstacle for practical use. We develop an efficient alternative optimization algorithm, stochastic gradient line Bayesian optimization (SGLBO), to address this problem. SGLBO reduces the measurement-shot cost by estimating an appropriate direction of updating circuit parameters based on stochastic gradient descent (SGD) and further utilizing Bayesian optimization (BO) to estimate the optimal step size for each iteration in SGD. In addition, we formulate an adaptive measurement-shot strategy and introduce a technique of suffix averaging to reduce the effect of statistical and hardware noise. Our numerical simulation demonstrates that the SGLBO augmented with these techniques can drastically reduce the measurement-shot cost, improve the accuracy, and make the optimization noise-robust.
Taylor University（泰勒大学）；Oak Ridge National Laboratory（橡树岭国家实验室）
Variational training of parameterized quantum circuits (PQCs) underpins many workflows employed on near-term noisy intermediate scale quantum (NISQ) devices. It is a hybrid quantum-classical approach that minimizes an associated cost function in order to train a parameterized ansatz. In this paper we adapt the qualitative loss landscape characterization for neural networks introduced in \cite{goodfellow2014qualitatively,li2017visualizing} and tests for connectivity used in \cite{draxler2018essentially} to study the loss landscape features in PQC training. We present results for PQCs trained on…
Queensland University of Technology（昆士兰科技大学）；University of Alberta（阿尔伯塔大学）
We study Bayesian optimal control of a general class of smoothly parameterized Markov decision problems. Since computing the optimal control is computationally expensive, we design an algorithm that trades off performance for computational efficiency. The algorithm is a lazy posterior sampling method that maintains a distribution over the unknown parameter. The algorithm changes its policy only when the variance of the distribution is reduced sufficiently. Importantly, we analyze the algorithm and show the precise nature of the performance vs. computation tradeoff. Finally, we show the effecti…
Criteo AI Lab（Criteo人工智能实验室）；IRIT（图卢兹计算机科学研究所）；Université de Toulouse（图卢兹大学）；CNRS（法国国家科学研究中心）
Binary data matrices can represent many types of data such as social networks, votes, or gene expression. In some cases, the analysis of binary matrices can be tackled with nonnegative matrix factorization (NMF), where the observed data matrix is approximated by the product of two smaller nonnegative matrices. In this context, probabilistic NMF assumes a generative model where the data is usually Bernoulli-distributed. Often, a link function is used to map the factorization to the $[0,1]$ range, ensuring a valid Bernoulli mean parameter. However, link functions have the potential disadvantage …
University of Technology Sydney（悉尼科技大学）；University of California San Diego（加州大学圣地亚哥分校）
PAC-Bayesian is an analysis framework where the training error can be expressed as the weighted average of the hypotheses in the posterior distribution whilst incorporating the prior knowledge. In addition to being a pure generalization bound analysis tool, PAC-Bayesian bound can also be incorporated into an objective function to train a probabilistic neural network, making them a powerful and relevant framework that can numerically provide a tight generalization bound for supervised learning. For simplicity, we call probabilistic neural network learned using training objectives derived from P…
University of Birmingham（伯明翰大学）；King’s College London（伦敦国王学院）
Variational quantum algorithms (VQAs) offer the most promising path to obtaining quantum advantages via noisy intermediate-scale quantum (NISQ) processors. Such systems leverage classical optimization to tune the parameters of a parameterized quantum circuit (PQC). The goal is minimizing a cost function that depends on measurement outputs obtained from the PQC. Optimization is typically implemented via stochastic gradient descent (SGD). On NISQ computers, gate noise due to imperfections and decoherence affects the stochastic gradient estimates by introducing a bias. Quantum error mitigation (Q…
While Bayesian neural networks (BNNs) have drawn increasing attention, their posterior inference remains challenging, due to the high-dimensional and over-parameterized nature. To address this issue, several highly flexible and scalable variational inference procedures based on the idea of particle optimization have been proposed. These methods directly optimize a set of particles to approximate the target posterior. However, their application to BNNs often yields sub-optimal performance, as such methods have a particular failure mode on over-parameterized models. In this paper, we propose to …
This paper re-examines the problem of parameter estimation in Bayesian networks with missing values and hidden variables from the perspective of recent work in on-line learning [Kivinen & Warmuth, 1994]. We provide a unified framework for parameter estimation that encompasses both on-line learning, where the model is continuously adapted to new data cases as they arrive, and the more traditional batch learning, where a pre-accumulated set of samples is used in a one-time model selection process. In the batch case, our framework encompasses both the gradient projection algorithm and the EM algo…
Eindhoven University of Technology（埃因霍温理工大学）；KU Leuven（鲁汶大学）；Graz University of Technology（格拉茨理工大学）
Probabilistic circuits (PCs) are a prominent representation of probability distributions with tractable inference. While parameter learning in PCs is rigorously studied, structure learning is often more based on heuristics than on principled objectives. In this paper, we develop Bayesian structure scores for deterministic PCs, i.e., the structure likelihood with parameters marginalized out, which are well known as rigorous objectives for structure learning in probabilistic graphical models. When used within a greedy cutset algorithm, our scores effectively protect against overfitting and yield…
Motivation: Recent work has demonstrated the feasibility of using non-numerical, qualitative data to parameterize mathematical models. However, uncertainty quantification (UQ) of such parameterized models has remained challenging because of a lack of a statistical interpretation of the objective functions used in optimization. Results: We formulated likelihood functions suitable for performing Bayesian UQ using qualitative data or a combination of qualitative and quantitative data. To demonstrate the resulting UQ capabilities, we analyzed a published model for IgE receptor signaling using synt…
University of British Columbia（不列颠哥伦比亚大学）；Stewart Blusson Quantum Matter Institute（斯图尔特·布鲁森量子物质研究所）
While quantum machine learning (ML) has been proposed to be one of the most promising applications of quantum computing, how to build quantum ML models that outperform classical ML remains a major open question. Here, we demonstrate a Bayesian algorithm for constructing quantum kernels for support vector machines that adapts quantum gate sequences to data. The algorithm increases the complexity of quantum circuits incrementally by appending quantum gates selected with Bayesian information criterion as circuit selection metric and Bayesian optimization of the parameters of the locally optimal q…
Fudan University（复旦大学）；University of Texas at Dallas（德克萨斯大学达拉斯分校）
Bayesian optimization with Gaussian process as surrogate model has been successfully applied to analog circuit synthesis. In the traditional Gaussian process regression model, the kernel functions are defined explicitly. The computational complexity of training is O(N 3 ), and the computation complexity of prediction is O(N 2 ), where N is the number of training data. Gaussian process model can also be derived from a weight space view, where the original data are mapped to feature space, and the kernel function is defined as the inner product of nonlinear features. In this paper, we propose a …
Fudan University（复旦大学）；University of Texas at Dallas（德克萨斯大学达拉斯分校）
A large body of literature has proved that the Bayesian optimization framework is especially efficient and effective in analog circuit synthesis. However, most of the previous research works only focus on designing informative surrogate models or efficient acquisition functions. Even if searching for the global optimum over the acquisition function surface is itself a difficult task, it has been largely ignored. In this paper, we propose a fast and robust Bayesian optimization approach via one-dimensional subspaces for analog circuit synthesis. By solely focusing on optimizing one-dimension su…
We introduce new definitions of universal and superuniversal computable codes, which are based on a code's ability to approximate Kolmogorov complexity within the prescribed margin for all individual sequences from a given set. Such sets of sequences may be singled out almost surely with respect to certain probability measures. Consider a measure parameterized with a real parameter and put an arbitrary prior on the parameter. The Bayesian measure is the expectation of the parameterized measure with respect to the prior. It appears that a modified Shannon-Fano code for any computable Bayesian m…
We consider an acoustic obstacle reconstruction problem with Poisson data. Due to the stochastic nature of the data, we tackle this problem in the framework of Bayesian inversion. The unknown obstacle is parameterized in its angular form. The prior for the parameterized unknown plays key role in the Bayes reconstruction algorithm. The most popular used prior is the Gaussian. Under the Gaussian prior assumption, we further suppose that the unknown satisfies the total variation prior. With the hybrid prior, the well-posedness of the posterior distribution is discussed. The numerical examples ver…
Graph-Based Bayesian Optimization for Quantum Circuit Architecture Search with Uncertainty Calibrated Surrogates
Department of Physics, Indian Institute of Technology (BHU)（印度理工学院（BHU）物理系）；eBRAIN Lab, Division of Engineering, New York University Abu Dhabi (NYUAD)（纽约大学阿布扎赫分校（NYUAD）工程系eBRAIN实验室）；Center for Quantum and Topological Systems (CQTS), NYUAD Research Institute, NYUAD（纽约大学阿布扎赫分校（NYUAD）量子与拓扑系统中心（CQTS））
Functional connectivity fingerprints are among today's best choices to obtain a faithful sampling of an individual's brain and cognition in health and disease. Here we make a case for key advantages of analyzing such connectome profiles using Bayesian analysis strategies. They (i) afford full probability estimates of the studied neurocognitive phenomenon (ii) provide analytical machinery to separate methodological uncertainty and biological variability in a coherent manner (iii) usher towards avenues to go beyond classical null-hypothesis significance testing and (iv) enable estimates of credi…
Fudan University（复旦大学）；The University of Texas at Dallas（德克萨斯大学达拉斯分校）
Bayesian optimization is a promising methodology for analog circuit synthesis. However, the sequential nature of the Bayesian optimization framework significantly limits its ability to fully utilize real-world computational resources. In this paper, we propose an efficient parallelizable Bayesian optimization algorithm via Multi-objective ACquisition function Ensemble (MACE) to further accelerate the optimization procedure. By sampling query points from the Pareto front of the probability of improvement (PI), expected improvement (EI) and lower confidence bound (LCB), we combine the benefits o…
Automatic cubatures approximate multidimensional integrals to user-specified error tolerances. For high dimensional problems, it makes sense to fix the sampling density but determine the sample size, $n$, automatically. Bayesian cubature postulates that the integrand is an instance of a stochastic process. Here we assume a Gaussian process parameterized by a constant mean and a covariance function defined by a scale parameter times a parameterized function specifying how the integrand values at two different points in the domain are related. These parameters are estimated from integrand values…
The topic area of this paper parameterized quantum circuits (quantum neural networks) which are trained to estimate a given function, specifically the type of circuits proposed by Mitarai et al. (Phys. Rev. A, 2018). The input is encoded into amplitudes of states of qubits. The no-cloning principle of quantum mechanics suggests that there is an advantage in redundantly encoding the input value several times. We follow this suggestion and prove lower bounds on the number of redundant copies for two types of input encoding. We draw conclusions for the architecture design of QNNs.
Cambridge Quantum Computing Limited（剑桥量子计算有限公司）；University College London（伦敦大学学院）
Hybrid quantum-classical systems make it possible to utilize existing quantum computers to their fullest extent. Within this framework, parameterized quantum circuits can be regarded as machine learning models with remarkable expressive power. This Review presents the components of these models and discusses their application to a variety of data-driven tasks, such as supervised learning and generative modeling. With an increasing number of experimental demonstrations carried out on actual quantum hardware and with software being actively developed, this rapidly growing field is poised to have…
Cautious optimism for deep parameterized quantum circuits
Leiden University（莱顿大学）；Fraunhofer Heinrich Hertz Institute（弗劳恩霍夫海因里希·赫兹研究所）；Department of Physics and Astronomy（物理与天文学系）；University of Waterloo（滑铁卢大学）；Vector Institute（向量研究所）；Porsche Digital GmbH（保时捷数字有限公司）
UBTECH Sydney Artificial Intelligence Centre（优必选悉尼人工智能中心）；The University of Sydney（悉尼大学）；University of Technology Sydney（悉尼科技大学）
Parameterized quantum circuits (PQCs) have been broadly used as a hybrid quantum-classical machine learning scheme to accomplish generative tasks. However, whether PQCs have better expressive power than classical generative neural networks, such as restricted or deep Boltzmann machines, remains an open issue. In this paper, we prove that PQCs with a simple structure already outperform any classical neural network for generative tasks, unless the polynomial hierarchy collapses. Our proof builds on known results from tensor networks and quantum circuits (in particular, instantaneous quantum poly…
Mitarai, Negoro, Kitagawa, and Fujii proposed a type of parameterized quantum circuits, for which they gave a way to estimate derivatives wrt the parameters using only changes in the values of the parameters, not in the circuit itself, i.e., no ancillas or controlled operations. Recently, Schuld et al. have extended the results, but they need to revert to ancillas and controlled operations for some cases. In this note, we extend the types of MiNKiF circuits for which derivatives can be computed without ancillas or controlled operations --- at the cost of a larger number of evaluation points. W…
Parameterized quantum circuits play an essential role in the performance of many variational hybrid quantum-classical (HQC) algorithms. One challenge in implementing such algorithms is to choose an effective circuit that well represents the solution space while maintaining a low circuit depth and number of parameters. To characterize and identify expressible, yet compact, parameterized circuits, we propose several descriptors, including measures of expressibility and entangling capability, that can be statistically estimated from classical simulations of parameterized quantum circuits. We comp…
Parameterized circuit instantiation is a common technique encountered in the generation of circuits for a large class of hybrid quantum-classical algorithms. Despite being supported by popular quantum compilation infrastructures such as IBM Qiskit and Google Cirq, instantiation has not been extensively considered in the context of circuit compilation and optimization pipelines. In this work, we describe algorithms to apply instantiation during two common compilation steps: circuit optimization and gate-set transpilation. When placed in a compilation workflow, our circuit optimization algorithm…
Noisy intermediate scale quantum computers are useful for various tasks such as state preparation and variational quantum algorithms. However, the non-Euclidean quantum geometry of parameterized quantum circuits is detrimental for these applications. Here, we introduce the natural parameterized quantum circuit (NPQC) that can be initialised with a Euclidean quantum geometry. The initial training of variational quantum algorithms is substantially sped up as the gradient is equivalent to the quantum natural gradient. Further, we show how to estimate the parameters of the NPQC by sampling the cir…
Parameterized quantum circuits (PQC, aka, variational quantum circuits) are among the proposals for a computational advantage over classical computation of near-term (not fault tolerant) digital quantum computers. PQCs have to be "trained" -- i.e., the expectation value function has to be maximized over the space of parameters. This paper deals with the number of samples (or "runs" of the quantum computer) which are required to train the PQC, and approaches it from an information theoretic viewpoint. The main take-away is a disparity in the large amount of information contained in a single exa…
Quantum machine learning (QML) is the use of quantum computing for the computation of machine learning algorithms. With the prevalence and importance of classical data, a hybrid quantum-classical approach to QML is called for. Parameterized Quantum Circuits (PQCs), and particularly Quantum Kernel PQCs, are generally used in the hybrid approach to QML. In this paper we discuss some important aspects of PQCs with quantum kernels including PQCs, quantum kernels, quantum kernels with quantum advantage, and the trainability of quantum kernels. We conclude that quantum kernels with hybrid kernel met…
Variational quantum algorithms have been introduced as a promising class of quantum-classical hybrid algorithms that can already be used with the noisy quantum computing hardware available today by employing parameterized quantum circuits. Considering the non-trivial nature of quantum circuit compilation and the subtleties of quantum computing, it is essential to verify that these parameterized circuits have been compiled correctly. Established equivalence checking procedures that handle parameter-free circuits already exist. However, no methodology capable of handling circuits with parameters…
Scaling of variational quantum algorithms to large problem sizes requires efficient optimization of random parameterized quantum circuits. For such circuits with uncorrelated parameters, the presence of exponentially vanishing gradients in cost function landscapes is an obstacle to optimization by gradient descent methods. In this work, we prove that reducing the dimensionality of the parameter space by utilizing circuit modules containing spatially or temporally correlated gate layers can allow one to circumvent the vanishing gradient phenomenon. Examples are drawn from random separable circu…
We propose an efficient method for simultaneously optimizing both the structure and parameter values of quantum circuits with only a small computational overhead. Shallow circuits that use structure optimization perform significantly better than circuits that use parameter updates alone, making this method particularly suitable for noisy intermediate-scale quantum computers. We demonstrate the method for optimizing a variational quantum eigensolver for finding the ground states of Lithium Hydride and the Heisenberg model in simulation, and for finding the ground state of Hydrogen gas on the IB…
Non-asymptotic Approximation Error Bounds of Parameterized Quantum Circuits
School of Mathematics and Statistics, Wuhan University（武汉大学数学与统计学院）；Centre for Quantum Technologies, National University of Singapore（新加坡国立大学量子技术中心）；Hubei Key Laboratory of Computational Science（湖北省计算科学重点实验室）
CERN（欧洲核子研究中心）；EPFL（洛桑联邦理工学院）；Cambridge Quantum Computing Ltd（剑桥量子计算公司）；University of Cambridge（剑桥大学）；University of Oviedo（奥维耶多大学）；University of Strathclyde（斯特拉斯克莱德大学）；University College London（伦敦大学学院）
Generative models, and Generative Adversarial Networks (GAN) in particular, are being studied as possible alternatives to Monte Carlo simulations. It has been proposed that, in certain circumstances, simulation using GANs can be sped-up by using quantum GANs (qGANs). We present a new design of qGAN, the dual-Parameterized Quantum Circuit(PQC) GAN, which consists of a classical discriminator and two quantum generators which take the form of PQCs. The first PQC learns a probability distribution over N-pixel images, while the second generates normalized pixel intensities of an individual image fo…
An active area of investigation in the search for quantum advantage is Quantum Machine Learning. Quantum Machine Learning, and Parameterized Quantum Circuits in a hybrid quantum-classical setup in particular, could bring advancements in accuracy by utilizing the high dimensionality of the Hilbert space as feature space. But is the ability of a quantum circuit to uniformly address the Hilbert space a good indicator of classification accuracy? In our work, we use methods and quantifications from prior art to perform a numerical study in order to evaluate the level of correlation. We find a stron…
