Practical challenges in simulating quantum systems on classical computers have been widely recognized in the quantum physics and quantum chemistry communities over the past century. Although many approximation methods have been introduced, the complexity of quantum mechanics remains hard to appease. The advent of quantum computation brings new pathways to navigate this challenging and complex landscape. By manipulating quantum states of matter and taking advantage of their unique features such as superposition and entanglement, quantum computers promise to efficiently deliver accurate results for many important problems in quantum chemistry, such as the electronic structure of molecules. In the past two decades, significant advances have been made in developing algorithms and physical hardware for quantum computing, heralding a revolution in simulation of quantum systems. This Review provides an overview of the algorithms and results that are relevant for quantum chemistry. The intended audience is both quantum chemists who seek to learn more about quantum computing and quantum computing researchers who would like to explore applications in quantum chemistry.

Quantum Chemistry in the Age of Quantum Computing.

In this paper, we consider the question of determining whether a function f has property P or is e-far from any function with property P. A property testing algorithm is given a sample of the value of f on instances drawn according to some distribution. In some cases, it is also allowed to query f on instances of its choice. We study this question for different properties and establish some connections to problems in learning theory and approximation.In particular, we focus our attention on testing graph properties. Given access to a graph G in the form of being able to query whether an edge exists or not between a pair of vertices, we devise algorithms to test whether the underlying graph has properties such as being bipartite, k-Colorable, or having a p-Clique (clique of density p with respect to the vertex set). Our graph property testing algorithms are probabilistic and make assertions that are correct with high probability, while making a number of queries that is independent of the size of the graph. Moreover, the property testing algorithms can be used to efficiently (i.e., in time linear in the number of vertices) construct partitions of the graph that correspond to the property being tested, if it holds for the input graph.

Property Testing and its connection to Learning and Approximation

Applications such as simulating complicated quantum systems or solving large-scale linear algebra problems are very challenging for classical computers due to the extremely high computational cost. Quantum computers promise a solution, although fault-tolerant quantum computers will likely not be available in the near future. Current quantum devices have serious constraints, including limited numbers of qubits and noise processes that limit circuit depth. Variational Quantum Algorithms (VQAs), which use a classical optimizer to train a parametrized quantum circuit, have emerged as a leading strategy to address these constraints. VQAs have now been proposed for essentially all applications that researchers have envisioned for quantum computers, and they appear to the best hope for obtaining quantum advantage. Nevertheless, challenges remain including the trainability, accuracy, and efficiency of VQAs. Here we overview the field of VQAs, discuss strategies to overcome their challenges, and highlight the exciting prospects for using them to obtain quantum advantage.

Variational Quantum Algorithms

Quantum information technologies, on the one hand, and intelligent learning systems, on the other, are both emergent technologies that are likely to have a transformative impact on our society in the future. The respective underlying fields of basic research-quantum information versus machine learning (ML) and artificial intelligence (AI)-have their own specific questions and challenges, which have hitherto been investigated largely independently. However, in a growing body of recent work, researchers have been probing the question of the extent to which these fields can indeed learn and benefit from each other. Quantum ML explores the interaction between quantum computing and ML, investigating how results and techniques from one field can be used to solve the problems of the other. Recently we have witnessed significant breakthroughs in both directions of influence. For instance, quantum computing is finding a vital application in providing speed-ups for ML problems, critical in our 'big data' world. Conversely, ML already permeates many cutting-edge technologies and may become instrumental in advanced quantum technologies. Aside from quantum speed-up in data analysis, or classical ML optimization used in quantum experiments, quantum enhancements have also been (theoretically) demonstrated for interactive learning tasks, highlighting the potential of quantum-enhanced learning agents. Finally, works exploring the use of AI for the very design of quantum experiments and for performing parts of genuine research autonomously, have reported their first successes. Beyond the topics of mutual enhancement-exploring what ML/AI can do for quantum physics and vice versa-researchers have also broached the fundamental issue of quantum generalizations of learning and AI concepts. This deals with questions of the very meaning of learning and intelligence in a world that is fully described by quantum mechanics. In this review, we describe the main ideas, recent developments and progress in a broad spectrum of research investigating ML and AI in the quantum domain.

https://iopscience.iop.org/article/10.1088/1361-6633/aab406/pdf

Machine learning & artificial intelligence in the quantum domain: a review of recent progress.

Applications such as simulating complicated quantum systems or solving large-scale linear algebra problems are very challenging for classical computers, owing to the extremely high computational cost. Quantum computers promise a solution, although fault-tolerant quantum computers will probably not be available in the near future. Current quantum devices have serious constraints, including limited numbers of qubits and noise processes that limit circuit depth. Variational quantum algorithms (VQAs), which use a classical optimizer to train a parameterized quantum circuit, have emerged as a leading strategy to address these constraints. VQAs have now been proposed for essentially all applications that researchers have envisaged for quantum computers, and they appear to be the best hope for obtaining quantum advantage. Nevertheless, challenges remain, including the trainability, accuracy and efficiency of VQAs. Here we overview the field of VQAs, discuss strategies to overcome their challenges and highlight the exciting prospects for using them to obtain quantum advantage. The advent of commercial quantum devices has ushered in the era of near-term quantum computing. Variational quantum algorithms are promising candidates to make use of these devices for achieving a practical quantum advantage over classical computers.

An n-qubit quantum circuit performs a unitary operation on an exponentially large, 2n-dimensional, Hilbert space, which is a major source of quantum speed-ups. We develop a new “Quantum singular value transformation” algorithm that can directly harness the advantages of exponential dimensionality by applying polynomial transformations to the singular values of a block of a unitary operator. The transformations are realized by quantum circuits with a very simple structure - typically using only a constant number of ancilla qubits - leading to optimal algorithms with appealing constant factors. We show that our framework allows describing many quantum algorithms on a high level, and enables remarkably concise proofs for many prominent quantum algorithms, ranging from optimal Hamiltonian simulation to various quantum machine learning applications. We also devise a new singular vector transformation algorithm, describe how to exponentially improve the complexity of implementing fractional queries to unitaries with a gapped spectrum, and show how to efficiently implement principal component regression. Finally, we also prove a quantum lower bound on spectral transformations.

/pdf/quantum-singular-value-transformation-and-beyond-exponential-36g56w1n2e.pdf

Quantum singular value transformation and beyond: exponential improvements for quantum matrix arithmetics

Quantum computing is powerful because unitary operators describing the time-evolution of a quantum system have exponential size in terms of the number of qubits present in the system. We develop a new "Singular value transformation" algorithm capable of harnessing this exponential advantage, that can apply polynomial transformations to the singular values of a block of a unitary, generalizing the optimal Hamiltonian simulation results of Low and Chuang. The proposed quantum circuits have a very simple structure, often give rise to optimal algorithms and have appealing constant factors, while usually only use a constant number of ancilla qubits. We show that singular value transformation leads to novel algorithms. We give an efficient solution to a certain "non-commutative" measurement problem and propose a new method for singular value estimation. We also show how to exponentially improve the complexity of implementing fractional queries to unitaries with a gapped spectrum. Finally, as a quantum machine learning application we show how to efficiently implement principal component regression. "Singular value transformation" is conceptually simple and efficient, and leads to a unified framework of quantum algorithms incorporating a variety of quantum speed-ups. We illustrate this by showing how it generalizes a number of prominent quantum algorithms, including: optimal Hamiltonian simulation, implementing the Moore-Penrose pseudoinverse with exponential precision, fixed-point amplitude amplification, robust oblivious amplitude amplification, fast QMA amplification, fast quantum OR lemma, certain quantum walk results and several quantum machine learning algorithms. In order to exploit the strengths of the presented method it is useful to know its limitations too, therefore we also prove a lower bound on the efficiency of singular value transformation, which often gives optimal bounds.

We present an algorithmic framework for quantum-inspired classical algorithms on close-to-low-rank matrices, generalizing the series of results started by Tang’s breakthrough quantum-inspired algorithm for recommendation systems [STOC’19]. Motivated by quantum linear algebra algorithms and the quantum singular value transformation (SVT) framework of Gilyen et al. [STOC’19], we develop classical algorithms for SVT that run in time independent of input dimension, under suitable quantum-inspired sampling assumptions. Our results give compelling evidence that in the corresponding QRAM data structure input model, quantum SVT does not yield exponential quantum speedups. Since the quantum SVT framework generalizes essentially all known techniques for quantum linear algebra, our results, combined with sampling lemmas from previous work, suffices to generalize all recent results about dequantizing quantum machine learning algorithms. In particular, our classical SVT framework recovers and often improves the dequantization results on recommendation systems, principal component analysis, supervised clustering, support vector machines, low-rank regression, and semidefinite program solving. We also give additional dequantization results on low-rank Hamiltonian simulation and discriminant analysis. Our improvements come from identifying the key feature of the quantum-inspired input model that is at the core of all prior quantum-inspired results: l2-norm sampling can approximate matrix products in time independent of their dimension. We reduce all our main results to this fact, making our exposition concise, self-contained, and intuitive.

/pdf/sampling-based-sublinear-low-rank-matrix-arithmetic-1rgsf313la.pdf

Sampling-based sublinear low-rank matrix arithmetic framework for dequantizing Quantum machine learning

We consider a generic framework of optimization algorithms based on gradient descent. We develop a quantum algorithm that computes the gradient of a multi-variate real-valued function $f:\mathbb{R}^d\rightarrow \mathbb{R}$ by evaluating it at only a logarithmic number of points in superposition. Our algorithm is an improved version of Stephen Jordan's gradient computation algorithm, providing an approximation of the gradient $\nabla f$ with quadratically better dependence on the evaluation accuracy of $f$, for an important class of smooth functions. Furthermore, we show that most objective functions arising from quantum optimization procedures satisfy the necessary smoothness conditions, hence our algorithm provides a quadratic improvement in the complexity of computing their gradient. We also show that in a continuous phase-query model, our gradient computation algorithm has optimal query complexity up to poly-logarithmic factors, for a particular class of smooth functions. Moreover, we show that for low-degree multivariate polynomials our algorithm can provide exponential speedups compared to Jordan's algorithm in terms of the dimension $d$. 
One of the technical challenges in applying our gradient computation procedure for quantum optimization problems is the need to convert between a probability oracle (which is common in quantum optimization procedures) and a phase oracle (which is common in quantum algorithms) of the objective function $f$. We provide efficient subroutines to perform this delicate interconversion between the two types of oracles incurring only a logarithmic overhead, which might be of independent interest. Finally, using these tools we improve the runtime of prior approaches for training quantum auto-encoders, variational quantum eigensolvers (VQE), and quantum approximate optimization algorithms (QAOA).

Optimizing quantum optimization algorithms via faster quantum gradient computation

We apply the framework of block-encodings, introduced by Low and Chuang (under the name standard-form), to the study of quantum machine learning algorithms and derive general results that are applicable to a variety of input models, including sparse matrix oracles and matrices stored in a data structure. We develop several tools within the block-encoding framework, such as singular value estimation of a block-encoded matrix, and quantum linear system solvers using block-encodings. The presented results give new techniques for Hamiltonian simulation of non-sparse matrices, which could be relevant for certain quantum chemistry applications, and which in turn imply an exponential improvement in the dependence on precision in quantum linear systems solvers for non-sparse matrices. In addition, we develop a technique of variable-time amplitude estimation, based on Ambainis' variable-time amplitude amplification technique, which we are also able to apply within the framework. As applications, we design the following algorithms: (1) a quantum algorithm for the quantum weighted least squares problem, exhibiting a 6-th power improvement in the dependence on the condition number and an exponential improvement in the dependence on the precision over the previous best algorithm of Kerenidis and Prakash; (2) the first quantum algorithm for the quantum generalized least squares problem; and (3) quantum algorithms for estimating electrical-network quantities, including effective resistance and dissipated power, improving upon previous work.

András Gilyén

Papers

Quantum singular value transformation and beyond: exponential improvements for quantum matrix arithmetics

Quantum singular value transformation and beyond: exponential improvements for quantum matrix arithmetics

Sampling-based sublinear low-rank matrix arithmetic framework for dequantizing Quantum machine learning

Optimizing quantum optimization algorithms via faster quantum gradient computation

The power of block-encoded matrix powers: Improved regression techniques via faster Hamiltonian simulation