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arXiv:2405.04247 · Physical Review Research

Quantum-enhanced Markov chain Monte Carlo for systems larger than a quantum computer

Stuart Ferguson, Petros Wallden

Published Mar 3, 2025• 4 citations
arXivHTMLPDF

Abstract

Quantum computers theoretically promise computational advantages in many tasks, but it is much less clear how such advantages can be maintained when using existing and near-term hardware that has limitations in the number and quality of its qubits. Layden [] proposed a promising application by introducing a quantum-enhanced Markov chain Monte Carlo (QeMCMC) approach to reduce the thermalization time required when sampling from hard probability distributions. In QeMCMC, the size of the required quantum computer scales linearly with the problem, placing limitations on the sizes of systems that can be considered. In this paper we introduce a framework to coarse grain the algorithm in such a way that the quantum computation can be performed using considerably smaller quantum computers and we term the method the coarse grained quantum-enhanced Markov chain Monte Carlo (CGQeMCMC). Example strategies within this framework are put to the test, with the quantum speedup persisting while using only n simulated qubits where n is the number of qubits required in the original QeMCMC—a quadratic reduction in resources. The coarse graining framework has the potential to be practically applicable in the near term as it requires very few qubits to approach classically intractable problem instances; in this case, only six simulated qubits suffice to gain an advantage compared with standard classical approaches when investigating the magnetization of a 36-spin system. Our method can be easily combined with other classical and quantum techniques and is adaptable to various quantum hardware specifications—in particular those with limited connectivity.

DOI
10.1103/physrevresearch.7.013231

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Quantum computers theoretically promise computational advantages in many tasks, but it is much less clear how such advantages can be maintained when using existing and near-term hardware that has limitations in the number and quality of its qubits. Layden [] proposed a promising application by introducing a quantum-enhanced Markov chain Monte Carlo (QeMCMC) approach to reduce the thermalization time required when sampling from hard probability distributions. In QeMCMC, the size of the required quantum computer scales linearly with the problem, placing limitations on the sizes of systems that can be considered. In this paper we introduce a framework to coarse grain the algorithm in such a way that the quantum computation can be performed using considerably smaller quantum computers and we term the method the coarse grained quantum-enhanced Markov chain Monte Carlo (CGQeMCMC). Example strategies within this framework are put to the test, with the quantum speedup persisting while using only n simulated qubits where n is the number of qubits required in the original QeMCMC—a quadratic reduction in resources. The coarse graining framework has the potential to be practically applicable in the near term as it requires very few qubits to approach classically intractable problem instances; in this case, only six simulated qubits suffice to gain an advantage compared with standard classical approaches when investigating the magnetization of a 36-spin system. Our method can be easily combined with other classical and quantum techniques and is adaptable to various quantum hardware specifications—in particular those with limited connectivity.
Quantum computing offers an alternative paradigm for addressing combinatorial optimization problems compared to classical computing. Despite recent hardware improvements, the execution of empirical quantum optimization experiments at scales known to be hard for state-of-the-art classical solvers is not yet in reach. In this work, we offer a different way to approach combinatorial optimization with near-term quantum computing. Motivated by the promising results observed in using quantum-enhanced Markov chain Monte Carlo (QeMCMC) for approximating complicated probability distributions, we combine ideas of sampling from the device with QeMCMC together with warm-starting and parallel tempering, in the context of combinatorial optimization. We demonstrate empirically that our algorithm recovers the global optima for instances of the Maximum Independent Set problem (MIS) up to 117 decision variables using 117 qubits on IBM quantum hardware. We show early evidence of a scaling advantage of our algorithm compared to similar classical methods for the chosen instances of MIS. MIS is practically relevant across domains like financial services and molecular biology, and, in some cases, already difficult to solve to optimality classically with only a few hundred decision variables.
Sampling tasks are a natural class of problems for quantum computers due to the probabilistic nature of the Born rule. Sampling from useful distributions on noisy quantum hardware remains a challenging problem. A recent paper [Layden, D. et al. Nature 619, 282-287 (2023)] proposed a quantum-enhanced Markov chain Monte Carlo algorithm where moves are generated by a quantum device and accepted or rejected by a classical algorithm. While this procedure is robust to noise and control imperfections, its potential for quantum advantage is unclear. Here we show that there is no speedup over classical sampling on a worst-case unstructured sampling problem. We present an upper bound to the Markov gap that rules out a speedup for any unital quantum proposal.
Sampling tasks are a natural class of problems for quantum computers due to the probabilistic nature of the Born rule. Sampling from useful distributions on noisy quantum hardware remains a challenging problem. A recent paper [D. Layden et al., Nature (London) 619, 282 (2023).] proposed a quantum-enhanced Markov-chain Monte Carlo algorithm where moves are generated by a quantum device and accepted or rejected by a classical algorithm. While this procedure is robust to noise and control imperfections, its potential for quantum advantage is unclear. Here we show that there is no speedup over classical sampling on a worst-case unstructured sampling problem. We present an upper bound to the Markov gap that rules out a speedup for any unital quantum proposal.
Quantum algorithms present a quadratically improved complexity over classical ones for certain sampling tasks. For instance, the Quantum Amplitude Estimation (QAE) algorithm promises to speed up the estimation of the mean of certain functions, given access to the quantum state corresponding to the probability distribution to be sampled from. Classically, samples are often obtained by simulating a Markov chain. In this work, we experimentally use encodings of Markov chains to prepare quantum states and run a quantum Markov Chain Monte Carlo (qMCMC) algorithm on Quantinuum System Model H2 and Quantinuum Helios quantum computers. We first demonstrate that it is possible to obtain accurate results by operating directly on the physical qubits. Crucially, to pave the way toward fault-tolerant execution, we also implement these algorithms using logical qubits protected by the Iceberg Quantum Error Detection (QED) code. By applying multiple rounds of mid-circuit QED during a random walk, we successfully catch and filter out hardware errors. These experiments demonstrate the feasibility of qMCMC on quantum hardware, bringing us closer to realizing quadratic quantum speedups with broad applications ranging from molecular modeling to machine learning and finance.
Solving the ground state of quantum many-body systems remains a fundamental challenge in physics and chemistry. Recent advancements in quantum hardware have opened new avenues for addressing this challenge. Inspired by the quantum-enhanced Markov chain Monte Carlo (QeMCMC) algorithm, which was originally designed for sampling the Boltzmann distribution of classical spin models using quantum computers, we introduce a quantum-assisted variational Monte Carlo (QA-VMC) algorithm for solving the ground state of quantum many-body systems by adapting QeMCMC to sample the distribution of a (neural-network) wave function in VMC. The central question is whether such a quantum-assisted proposal can potentially offer a computational advantage over classical methods. Through numerical investigations for the Fermi-Hubbard model and molecular systems, we demonstrate that the quantum-assisted proposal exhibits larger absolute spectral gaps and reduced autocorrelation times compared to conventional classical proposals, leading to more efficient sampling and faster convergence to the ground state in VMC as well as a more accurate and precise estimation of physical observables. This advantage is especially pronounced for specific parameter ranges, where the ground-state configurations are more concentrated in some configurations separated by large Hamming distances. Our results underscore the potential of quantum-assisted algorithms to enhance classical variational methods for solving the ground state of quantum many-body systems.
Sampling from complicated probability distributions is a hard computational problem arising in many fields, including statistical physics, optimization, and machine learning. Quantum computers have recently been used to sample from complicated distributions that are hard to sample from classically, but which seldom arise in applications. Here we introduce a quantum algorithm to sample from distributions that pose a bottleneck in several applications, which we implement on a superconducting quantum processor. The algorithm performs Markov chain Monte Carlo (MCMC), a popular iterative sampling technique, to sample from the Boltzmann distribution of classical Ising models. In each step, the quantum processor explores the model in superposition to propose a random move, which is then accepted or rejected by a classical computer and returned to the quantum processor, ensuring convergence to the desired Boltzmann distribution. We find that this quantum algorithm converges in fewer iterations than common classical MCMC alternatives on relevant problem instances, both in simulations and experiments. It therefore opens a new path for quantum computers to solve useful--not merely difficult--problems in the near term.