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arXiv:2410.23284

Certified algorithms for quantum Hamiltonian learning via energy-entropy inequalities

Adam Artymowicz, Hamza Fawzi, Omar Fawzi, Samuel O. Scalet

Published Oct 30, 2024• 0 citations
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Abstract

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.

DOI
10.48550/arxiv.2410.23284

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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.
Predicting observables in equilibrium states is a central yet notoriously hard question in quantum many-body systems. In the physically relevant thermodynamic limit, certain mathematical formulations of this task have even been shown to result in undecidable problems. Using a finite-size scaling of algorithms devised for finite systems often fails due to the lack of certified convergence bounds for this limit. In this work, we design certified algorithms for computing expectation values of observables in the equilibrium states of local quantum Hamiltonians, both at zero and positive temperature. Importantly, our algorithms output rigorous lower and upper bounds on these values. This allows us to show that expectation values of local observables can be approximated in finite time, contrasting related undecidability results. When the Hamiltonian is commuting on a 2-dimensional lattice, we prove fast convergence of the hierarchy at high temperature and as a result for a desired precision ε\varepsilonε, local observables can be approximated by a convex optimization program of quasi-polynomial size in 1/ε1/\varepsilon1/ε.
In this work, we study the problems of certifying and learning quantum kkk-local Hamiltonians, for a constant kkk. Our main contributions are as follows: - Certification of Hamiltonians. We show that certifying a local Hamiltonian in normalized Frobenius norm via access to its time-evolution operator can be achieved with only O(1/ε)O(1/\varepsilon)O(1/ε) evolution time. This is optimal, as it matches the Heisenberg-scaling lower bound of Ω(1/ε)Ω(1/\varepsilon)Ω(1/ε). To our knowledge, this is the first optimal algorithm for testing a Hamiltonian property. A key ingredient in our analysis is the Bonami Hypercontractivity Lemma from Fourier analysis. - Learning Gibbs states. We design an algorithm for learning Gibbs states of local Hamiltonians in trace norm that is sample-efficient in all relevant parameters. In contrast, previous approaches learned the underlying Hamiltonian (which implies learning the Gibbs state), and thus inevitably suffered from exponential sample complexity scaling in the inverse temperature. - Certification of Gibbs states. We give an algorithm for certifying Gibbs states of local Hamiltonians in trace norm that is both sample and time-efficient in all relevant parameters, thereby solving a question posed by Anshu (Harvard Data Science Review, 2022).
Predicting observables in equilibrium states is a central yet notoriously hard question in quantum many-body systems. In the physically relevant thermodynamic limit, certain mathematical formulations of this task have even been shown to result in undecidable problems. Using a finite-size scaling of algorithms devised for finite systems often fails due to the lack of certified convergence bounds for this limit. In this work, we design certified algorithms for computing expectation values of observables in the equilibrium states of local quantum Hamiltonians, both at zero and positive temperature. Importantly, our algorithms output rigorous lower and upper bounds on these values. This allows us to show that expectation values of local observables can be approximated in finite time, contrasting related undecidability results. When the Hamiltonian is commuting on a 2-dimensional lattice, we prove fast convergence of the hierarchy at high temperature and as a result for a desired precision ε, local observables can be approximated by a convex optimization program of quasi-polynomial size in 1/ε.
We study the problem of learning the parameters for the Hamiltonian of a quantum many-body system, given limited access to the system. In this work, we build upon recent approaches to Hamiltonian learning via derivative estimation. We propose a protocol that improves the scaling dependence of prior works, particularly with respect to parameters relating to the structure of the Hamiltonian (e.g., its locality k). Furthermore, by deriving exact bounds on the performance of our protocol, we are able to provide a precise numerical prescription for theoretically optimal settings of hyperparameters in our learning protocol, such as the maximum evolution time (when learning with unitary dynamics) or minimum temperature (when learning with Gibbs states). Thanks to these improvements, our protocol has practical scaling for large problems: we demonstrate this with a numerical simulation of our protocol on an 80-qubit system.
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.
Score matching has driven major advances in classical generative learning by enabling models to learn from data without evaluating intractable normalization constants, or partition functions. Yet, extending this principle to quantum learning requires rethinking its foundations, as quantum states are described by noncommuting density operators rather than scalar probabilities. The noncommutativity creates fundamental challenges not only in defining quantum scores, but also in developing a training framework with efficient circuit implementations and rigorous theoretical guarantees. In this work, we bridge this gap by establishing a general quantum score-matching framework with end-to-end theoretical guarantees. Applied to Gibbs-state learning, our approach avoids additional thermal-state preparation and achieves information-theoretically optimal sample complexity in the high-temperature regime for Hamiltonians with bounded locality and interaction degree. This positions score matching as a new route to state-of-the-art performance in learning quantum Gibbs states. Beyond these theoretical results, numerical simulations show that our method remains effective even when gradients are estimated inaccurately under limited measurement budgets. Experiments on IBM quantum hardware further demonstrate that quantum score matching is NISQ-friendly: without any error mitigation or correction, it reduces the relative Hamiltonian-parameter error from 64% to approximately 10%. Together, these results extend score matching into an experimentally realizable paradigm for quantum-state learning.