Neural network approaches to approximate the ground state of quantum hamiltonians require the numerical solution of a highly nonlinear optimization problem. We introduce a statistical learning approach that makes the optimization trivial by using kernel methods. Our scheme is an approximate realization of the power method, where supervised learning is used to learn the next step of the power iteration. We show that the ground state properties of arbitrary gapped quantum hamiltonians can be reached with polynomial resources under the assumption that the supervised learning is efficient. Using kernel ridge regression, we provide numerical evidence that the learning assumption is verified by applying our scheme to find the ground states of several prototypical interacting many-body quantum systems, both in one and two dimensions, showing the flexibility of our approach.
Neural network approaches to approximate the ground state of quantum hamiltonians require the numerical solution of a highly nonlinear optimization problem. We introduce a statistical learning approach that makes the optimization trivial by using kernel methods. Our scheme is an approximate realization of the power method, where supervised learning is used to learn the next step of the power iteration. We show that the ground state properties of arbitrary gapped quantum hamiltonians can be reached with polynomial resources under the assumption that the supervised learning is efficient. Using kernel ridge regression, we provide numerical evidence that the learning assumption is verified by applying our scheme to find the ground states of several prototypical interacting many-body quantum systems, both in one and two dimensions, showing the flexibility of our approach.
Solving the ground state and the ground-state properties of quantum many-body systems is generically a hard task for classical algorithms. For a family of Hamiltonians defined on an m -dimensional space of physical parameters, the ground state and its properties at an arbitrary parameter configuration can be predicted via a machine learning protocol up to a prescribed prediction error ɛ , provided that a sample set (of size N ) of the states can be efficiently prepared and measured. In a recent work [Huang , ], a rigorous guarantee for such a generalization was proved. Unfortunately, an exponential scaling for the provable sample complexity, N = m O ( 1 ɛ ) , was found to be universal for generic gapped Hamiltonians. This result applies to the situation where the dimension of the parameter space is large, while the scaling with the accuracy is not an urgent factor, not entering the realm of more precise learning and prediction. In this work, we consider an alternative relevant scenario, where the effective dimension m is a finite, not necessarily large constant, while the scaling with the prediction error becomes the central concern. By jointly preserving the fundamental properties of density matrices in the learning protocol and utilizing the continuity of quantum states in the parameter range of interest, we rigorously obtain a polynomial sample complexity for predicting quantum many-body states and their properties, with respect to the prediction error ɛ and the number of qubits, n , with N = poly ( ɛ − 1 , n , ln 1 δ ) , where poly denotes a polynomial function, and ( 1 − δ ) is the probability of success. Moreover, if restricted to learning local quantum-state properties, the number of samples can be further reduced to N = poly ( ɛ − 1 , ln n δ ) . Numerical demonstrations confirm our findings, and an alternative approach utilizing statistical learning theory with reproducing kernel Hilbert space achieves consistent results. The mere continuity assumption indicates that our results are not restricted to gapped Hamiltonian systems and properties within the same phase. Published by the American Physical Society 2024
Recent theoretical progress has established conditions under which machine learning models can efficiently predict ground-state properties of gapped local Hamiltonians when trained on quantum-generated data. Previous experimental demonstrations in this paradigm, however, have largely been limited to small systems or highly structured states, due to the difficulty of preparing many-body ground states on quantum processors. In this work, we demonstrate learning from experimental quantum data generated from approximate ground states of the two-dimensional Heisenberg XXZ model with system sizes up to 115 qubits. We construct a dataset of single-site expectation values, two-point correlations, and 12-body loop correlations across the antiferromagnetic phase. We then train neural networks on this data and show that they can accurately predict spatially resolved observables for previously unseen Hamiltonian parameters, both within the training distribution and in an out-of-distribution regime approaching the phase boundary. Our results demonstrate the practical realization of learning from quantum data for an interacting two-dimensional many-body system at scale, motivating a path toward regimes where quantum processors could provide training data beyond the reach of classical approximation methods.
Reconstructing a system Hamiltonian through measurements on its eigenstates is an important inverse problem in quantum physics. Recently, it was shown that generic many-body local Hamiltonians can be recovered by local measurements without knowing the values of the correlation functions. In this work, we discuss this problem in more depth for different systems and apply supervised learning method via neural networks to solve it. For low-lying eigenstates, the inverse problem is well-posed, neural networks turn out to be efficient and scalable even with a shallow network and a small data set. For middle-lying eigenstates, the problem is ill-posed, we present a modified method based on transfer learning accordingly. Neural networks can also efficiently generate appropriate initial points for numerical optimization based on the BFGS method.
Machine learning is widely regarded as a promising application in which quantum computing could offer a computational advantage. However, general quantum machine learning models with provable guarantees on performance, trainability, and efficient inference remain limited. In this work, we introduce quantum Hamiltonian embeddings, a supervised learning framework in which a classical training dataset is encoded into a single effective, parameterized Hamiltonian. Training optimizes the parameters of this data-dependent Hamiltonian, whose approximate ground state defines the classification rule. Once the ground state has been approximated using a quantum algorithm, inference can be performed either classically using a classical representation of the learned state, or with a quantum representation of the state. We establish efficient methods for gradient estimation and prove favorable generalization guarantees. Furthermore, under standard cryptographic assumptions, we show that Hamiltonian embeddings can realize hypothesis functions beyond the reach of efficient classical algorithms. We then demonstrate the framework at scale on IBM Heron processors using a standard benchmark dataset. Together, these results establish Hamiltonian embeddings as a new framework for quantum machine learning, combining theoretical guarantees with a path for experimental investigations at scale on quantum hardware.
A fundamental problem in quantum many-body physics is that of finding ground states of local Hamiltonians. A number of recent works gave provably efficient machine learning (ML) algorithms for learning ground states. Specifically, [Huang et al. Science 2022], introduced an approach for learning properties of the ground state of an n-qubit gapped local Hamiltonian H from only nO(1) data points sampled from Hamiltonians in the same phase of matter. This was subsequently improved by [Lewis et al. Nature Communications 2024], to O(logn) samples when the geometry of the n-qubit system is known. In this work, we introduce two approaches that achieve a constant sample complexity, independent of system size n, for learning ground state properties. Our first algorithm consists of a simple modification of the ML model used by Lewis et al. and applies to a property of interest known beforehand. Our second algorithm, which applies even if a description of the property is not known, is a deep neural network model. While empirical results showing the performance of neural networks have been demonstrated, to our knowledge, this is the first rigorous sample complexity bound on a neural network model for predicting ground state properties. We also perform numerical experiments that confirm the improved scaling of our approach compared to earlier results.
The quantum many-body problem is ultimately a curse of dimensionality: the state of a system with many particles is determined by a function with many dimensions, which rapidly becomes difficult to efficiently store, evaluate and manipulate numerically. On the other hand, modern machine learning models like deep neural networks can express highly correlated functions in extremely large-dimensional spaces, including those describing quantum mechanical problems. We show that if one represents wavefunctions as a stochastically generated set of sample points, the problem of finding ground states can be reduced to one where the most technically challenging step is that of performing regression-a standard supervised learning task. In the stochastic representation the (anti)symmetric property of fermionic/bosonic wavefunction can be used for data augmentation and learned rather than explicitly enforced. We further demonstrate that propagation of an ansatz towards the ground state can then be performed in a more robust and computationally scalable fashion than traditional variational approaches allow.