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arXiv:2407.11473

Quantum Maximum Entropy Inference and Hamiltonian Learning

Minbo Gao, Zhengfeng Ji, Wei, Fuchao

Published Jul 16, 2024• 0 citations
arXivHTMLPDF

Abstract

Maximum entropy inference and learning of graphical models are pivotal tasks in learning theory and optimization. This work extends algorithms for these problems, including generalized iterative scaling (GIS) and gradient descent (GD), to the quantum realm. While the generalization, known as quantum iterative scaling (QIS), is straightforward, the key challenge lies in the non-commutative nature of quantum problem instances, rendering the convergence rate analysis significantly more challenging than the classical case. Our principal technical contribution centers on a rigorous analysis of the convergence rates, involving the establishment of both lower and upper bounds on the spectral radius of the Jacobian matrix for each iteration of these algorithms. Furthermore, we explore quasi-Newton methods to enhance the performance of QIS and GD. Specifically, we propose using Anderson mixing and the L-BFGS method for QIS and GD, respectively. These quasi-Newton techniques exhibit remarkable efficiency gains, resulting in orders of magnitude improvements in performance. As an application, our algorithms provide a viable approach to designing Hamiltonian learning algorithms.

DOI
10.48550/arxiv.2407.11473

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Maximum entropy inference and learning of graphical models are pivotal tasks in learning theory and optimization. This work extends algorithms for these problems, including generalized iterative scaling (GIS) and gradient descent (GD), to the quantum realm. While the generalization, known as quantum iterative scaling (QIS), is straightforward, the key challenge lies in the non-commutative nature of quantum problem instances, rendering the convergence rate analysis significantly more challenging than the classical case. Our principal technical contribution centers on a rigorous analysis of the convergence rates, involving the establishment of both lower and upper bounds on the spectral radius of the Jacobian matrix for each iteration of these algorithms. Furthermore, we explore quasi-Newton methods to enhance the performance of QIS and GD. Specifically, we propose using Anderson mixing and the L-BFGS method for QIS and GD, respectively. These quasi-Newton techniques exhibit remarkable efficiency gains, resulting in orders of magnitude improvements in performance. As an application, our algorithms provide a viable approach to designing Hamiltonian learning algorithms.
Abstract Optimization problems in disciplines such as machine learning are commonly solved with iterative methods. Gradient descent algorithms find local minima by moving along the direction of steepest descent while Newton’s method takes into account curvature information and thereby often improves convergence. Here, we develop quantum versions of these iterative optimization algorithms and apply them to polynomial optimization with a unit norm constraint. In each step, multiple copies of the current candidate are used to improve the candidate using quantum phase estimation, an adapted quantum state exponentiation scheme, as well as quantum matrix multiplications and inversions. The required operations perform polylogarithmically in the dimension of the solution vector and exponentially in the number of iterations. Therefore, the quantum algorithm can be useful for high-dimensional problems where a small number of iterations is sufficient.
Optimization problems in disciplines such as machine learning are commonly solved with iterative methods. Gradient descent algorithms find local minima by moving along the direction of steepest descent while Newton's method takes into account curvature information and thereby often improves convergence. Here, we develop quantum versions of these iterative optimization algorithms and apply them to polynomial optimization with a unit norm constraint. In each step, multiple copies of the current candidate are used to improve the candidate using quantum phase estimation, an adapted quantum state exponentiation scheme, as well as quantum matrix multiplications and inversions. The required operations perform polylogarithmically in the dimension of the solution vector and exponentially in the number of iterations. Therefore, the quantum algorithm can be useful for high-dimensional problems where a small number of iterations is sufficient.
We study the problem of learning the Hamiltonian of a quantum many-body system given samples from its Gibbs (thermal) state. The classical analog of this problem, known as learning graphical models or Boltzmann machines, is a well-studied question in machine learning and statistics. In this work, we give the first sample-efficient algorithm for the quantum Hamiltonian learning problem. In particular, we prove that polynomially many samples in the number of particles (qudits) are necessary and sufficient for learning the parameters of a spatially local Hamiltonian in l_2-norm. Our main contribution is in establishing the strong convexity of the log-partition function of quantum many-body systems, which along with the maximum entropy estimation yields our sample-efficient algorithm. Classically, the strong convexity for partition functions follows from the Markov property of Gibbs distributions. This is, however, known to be violated in its exact form in the quantum case. We introduce several new ideas to obtain an unconditional result that avoids relying on the Markov property of quantum systems, at the cost of a slightly weaker bound. In particular, we prove a lower bound on the variance of quasi-local operators with respect to the Gibbs state, which might be of independent interest. Our work paves the way toward a more rigorous application of machine learning techniques to quantum many-body problems.
We consider the problem of learning the Hamiltonian of a quantum system from estimates of Gibbs-state expectation values. Various methods for achieving this task were proposed recently, both from a practical and theoretical point of view. On the one hand, some practical algorithms have been implemented and used to analyze experimental data but these algorithms often lack correctness guarantees or fail to scale to large systems. On the other hand, theoretical algorithms with provable asymptotic efficiency guarantees have been proposed, but they seem challenging to implement. Recently, a semidefinite family of Hamiltonian learning algorithms was proposed which was numerically demonstrated to scale well into the 100-qubit regime, but provided no provable accuracy guarantees. We build on this work in two ways, by extending it to provide certified a posteriori lower and upper bounds on the parameters to be learned, and by proving a priori convergence in the special case where the Hamiltonian is commuting.
Gaussian process regression (GPR) is a nonparametric supervised learning method, widely valued for its ability to quantify uncertainty. Despite its advantages and broad applications, classical GPR implementations face significant scalability challenges, as they involve matrix operations with a cubic complexity in relation to the dataset size. This computational challenge is further compounded by the demand of optimizing the Gaussian Process (GP) model over its hyperparameters, rendering the total computational cost prohibitive for data intensive problems. To address this issue, we propose a quantum gradient descent algorithm to optimize the GP model. Taking advantage of recent advances in quantum algorithms for linear algebra, our algorithm achieves exponential speedup in computing the gradients of the log marginal likelihood. The entire gradient descent process is integrated into the quantum circuit. Through runtime analysis and error bounds, we demonstrate that our approach significantly improves the scalability of GPR model optimization, making it computationally feasible for large-scale applications.
Thermal states play a fundamental role in various areas of physics, and they are becoming increasingly important in quantum information science, with applications related to semidefinite programming, quantum Boltzmann machine learning, Hamiltonian learning, and the related task of estimating the parameters of a Hamiltonian. Here we establish formulas underlying the basic geometry of parameterized thermal states, and we delineate quantum algorithms for estimating the values of these formulas. More specifically, we establish formulas for the Fisher--Bures and Kubo--Mori information matrices of parameterized thermal states, and our quantum algorithms for estimating their matrix elements involve a combination of classical sampling, Hamiltonian simulation, and the Hadamard test. These results have applications in developing a natural gradient descent algorithm for quantum Boltzmann machine learning, which takes into account the geometry of thermal states, and in establishing fundamental limitations on the ability to estimate the parameters of a Hamiltonian, when given access to thermal-state samples. For the latter task, and for the special case of estimating a single parameter, we sketch an algorithm that realizes a measurement that is asymptotically optimal for the estimation task. We finally stress that the natural gradient descent algorithm developed here can be used for any machine learning problem that employs the quantum Boltzmann machine ansatz.