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arXiv:2202.01704 · Journal of the Physical Society of Japan

Investigating Network Parameters in Neural-Network Quantum States

Yusuke Nomura

Published Apr 18, 2022• 5 citations
arXivHTMLPDF

Abstract

Recently, quantum-state representation using artificial neural networks has started to be recognized as a powerful tool. However, due to the black-box nature of machine learning, it is difficult to analyze what machine learns or why it is powerful. Here, by applying one of the simplest neural networks, the restricted Boltzmann machine (RBM), to the ground-state representation of the one-dimensional (1D) transverse-field Ising (TFI) model, we make an attempt to directly analyze the optimized network parameters. In the RBM optimization, a zero-temperature quantum state is mapped onto a finite-temperature classical state of the extended Ising spins that constitute the RBM. We find that the quantum phase transition from the ordered phase to the disordered phase in the 1D TFI model by increasing the transverse field is clearly reflected in the behaviors of the optimized RBM parameters and hence in the finite-temperature phase diagram of the classical RBM Ising system. The present finding of a correspondence between the neural-network parameters and quantum phases suggests that a careful investigation of the neural-network parameters may provide a new route to extracting nontrivial physical insights from the neural-network wave functions.

DOI
10.7566/jpsj.91.054709

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Recently, quantum-state representation using artificial neural networks has started to be recognized as a powerful tool. However, due to the black-box nature of machine learning, it is difficult to analyze what machine learns or why it is powerful. Here, by applying one of the simplest neural networks, the restricted Boltzmann machine (RBM), to the ground-state representation of the one-dimensional (1D) transverse-field Ising (TFI) model, we make an attempt to directly analyze the optimized network parameters. In the RBM optimization, a zero-temperature quantum state is mapped onto a finite-temperature classical state of the extended Ising spins that constitute the RBM. We find that the quantum phase transition from the ordered phase to the disordered phase in the 1D TFI model by increasing the transverse field is clearly reflected in the behaviors of the optimized RBM parameters and hence in the finite-temperature phase diagram of the classical RBM Ising system. The present finding of a correspondence between the neural-network parameters and quantum phases suggests that a careful investigation of the neural-network parameters may provide a new route to extracting nontrivial physical insights from the neural-network wave functions.
The simulation of interacting many-body quantum systems is a central chal- lenge in condensed matter physics due to the exponential growth of the Hilbert space with system size. In this project, we implement a Neural Network Quantum State (NQS) ansatz based on a Complex Restricted Boltzmann Machine (RBM) to solve for the ground state of the 1D Transverse Field Ising Model (TFIM). Using Variational Monte Carlo (VMC) optimization via Stochastic Reconfiguration (SR), we successfully train the network to approximate the ground state wave function across the paramagnetic-ferromagnetic phase transition. We benchmark our results against Exact Diagonalization (ED) for small systems (N = 12), demonstrating high accuracy in ground state energy estimation. Furthermore, we investigate quantum correlations and order parameters, specifically the transverse magnetization mx and longitudinal spin-spin correlations Czz(r), highlighting the RBM’s ability to capture long-range order and critical behavior near the quantum critical point hx/J = 1.
Quantum state tomography (QST) is essential for validating quantum devices but suffers from exponential scaling in system size. Neural-network quantum states, such as Restricted Boltzmann Machines (RBMs), can efficiently parameterize individual many-body quantum states and have been successfully used for QST. However, existing approaches are point-wise and require retraining at every parameter value in a phase diagram. We introduce a parametric QST framework based on a hypernetwork that conditions an RBM on Hamiltonian control parameters, enabling a single model to represent an entire family of quantum ground states. Applied to the transverse-field Ising model, our HyperRBM achieves high-fidelity reconstructions from local Pauli measurements on 1D and 2D lattices across both phases and through the critical region. Crucially, the model accurately reproduces the fidelity susceptibility and identifies the quantum phase transition without prior knowledge of the critical point. These results demonstrate that hypernetwork-modulated neural quantum states provide an efficient and scalable route to tomographic reconstruction across full phase diagrams.
Lately, there has been an extensive state-of-the-art research in Machine Learning methods, due to their important features such as universality in approximations and dimensional reduction. In this way, the present work aims at exploiting these properties of Machine Learning on physical many-body problems, in which a restricted Boltzmann Machine (RBM) is trained with quantum Monte Carlo data to best represent the ground state of an N spin system under the transverse field Ising model Hamiltonian in one dimension. During the path coursed along the development of this project, we first review classical well-implemented methods such as the single-layer perceptron, multi-layer perceptron for the XOR problem with back-propagation algorithm, discrete Hopfield network for pattern reconstruction, continuous Hopfield network with Simulated Annealing for solving the traveling salesman problem with 10 cities and the Boltzmann machine for feature extraction. Then, we review a few aspects of what is called a Quantum Boltzmann Machine and the basics of the transverse field Ising model. Finally, we train an RBM consisting of N visible neurons, hidden density neurons alpha=M/N=2 and 1-step contrastive divergence (CD_1), by minimizing the Kullbach-Liebler divergence of the RBM and the training data set coming from the algorithmic variant of quantum Monte Carlo, known as discrete Path-Integral Monte Carlo. For this last step, we use Trotter-Suzuki decomposition with m Trotter slices and the Wolff-s cluster algorithm. After training the RBM, we calculate magnetic observables based on the RBM-s wave-function such as longitudinal and transverse magnetization, for different values of transverse field and we do an estimation of the critical field at which the transverse Ising model system suffers a quantum phase transition from ferromagnet to paramagnet
Neural network quantum states provide a novel representation of the many-body states of interacting quantum systems and open up a promising route to solve frustrated quantum spin models that evade other numerical approaches. Yet its capacity to describe complex magnetic orders with large unit cells has not been demonstrated, and its performance in a rugged energy landscape has been questioned. Here we apply restricted Boltzmann machines (RBMs) and stochastic gradient descent to seek the ground states of a compass spin model on the honeycomb lattice, which unifies the Kitaev model, Ising model and the quantum 120° model with a single tuning parameter. We report calculation results on the variational energy, order parameters and correlation functions. The phase diagram obtained is in good agreement with the predictions of tensor network ansatz, demonstrating the capacity of RBMs in learning the ground states of frustrated quantum spin Hamiltonians. The limitations of the calculation are discussed. A few strategies are outlined to address some of the challenges in machine learning frustrated quantum magnets.
Abstract The variational wave functions based on neural networks have recently started to be recognized as a powerful ansatz to represent quantum many-body states accurately. In order to show the usefulness of the method among all available numerical methods, it is imperative to investigate the performance in challenging many-body problems for which the exact solutions are not available. Here, we construct a variational wave function with one of the simplest neural networks, the restricted Boltzmann machine (RBM), and apply it to a fundamental but unsolved quantum spin Hamiltonian, the two-dimensional J 1 – J 2 Heisenberg model on the square lattice. We supplement the RBM wave function with quantum-number projections, which restores the symmetry of the wave function and makes it possible to calculate excited states. Then, we perform a systematic investigation of the performance of the RBM. We show that, with the help of the symmetry, the RBM wave function achieves state-of-the-art accuracy both in ground-state and excited-state calculations. The study shows a practical guideline on how we achieve accuracy in a controlled manner.
We propose a Restricted Boltzmann Machine (RBM) neural network using a quantum thermodynamics formalism and the maximization of entropy as the cost function for the optimization problem. We verify the possibility of using an entropy maximization approach for modeling physical systems by applying it to the Inverse Ising Problem, which describes a system of interacting spins. The temperature-dependent behaviors of physical quantities, such as magnetization and Gibbs energy, were calculated from the Ising Hamiltonian whose coefficients were obtained through entropy maximization and were found to be in good agreement to literature results. These results suggest that RBM neural networks using the principle of maximum entropy can be applied to modeling physical systems that can be described by discrete states, including fundamental quantum physics such as topological systems, and biological systems such as the correlated spiking of neurons.