Neural-network Quantum States Research Articles

Hidden-nucleons neural-network quantum states for the nuclear many-body problem

Understanding how protons and neutrons self-organize to form atomic nuclei requires solving the nuclear many-body Schr\"odinger equation. This work addresses this nontrivial task through a neural network quantum states ansatz that involves additional ``hidden'' degrees of freedom to improve the accuracy of the solution systemically. Light and medium-mass nuclei's energy and spatial density distributions are in excellent agreement with those obtained utilizing exact-diagonalization and diffusion Monte Carlo approaches.

Entanglement features of random neural network quantum states

Restricted Boltzmann machines (RBMs) are a class of neural networks that have been successfully employed as a variational ansatz for quantum many-body wave functions. Here, we develop an analytic method to study quantum many-body spin states encoded by random RBMs with independent and identically distributed complex Gaussian weights. By mapping the computation of ensemble-averaged quantities to statistical mechanics models, we are able to investigate the parameter space of the RBM ensemble in the thermodynamic limit. We discover qualitatively distinct wave functions by varying RBM parameters, which correspond to distinct phases in the equivalent statistical mechanics model. Notably, there is a regime in which the typical RBM states have near-maximal entanglement entropy in the thermodynamic limit, similar to that of Haar-random states. However, these states generically exhibit nonergodic behavior in the Ising basis, and do not form quantum state designs, making them distinguishable from Haar-random states.

Neural-network quantum states for periodic systems in continuous space

We introduce a family of neural quantum states for the simulation of strongly interacting systems in the presence of spatial periodicity. Our variational state is parametrized in terms of a permutationally invariant part described by the Deep Sets neural-network architecture. The input coordinates to the Deep Sets are periodically transformed such that they are suitable to directly describe periodic bosonic systems. We show example applications to both one- and two-dimensional interacting quantum gases with Gaussian interactions, as well as to $^{4}\mathrm{He}$ confined in a one-dimensional geometry. For the one-dimensional systems we find very precise estimations of the ground-state energies and the radial distribution functions of the particles. In two dimensions we obtain good estimations of the ground-state energies, comparable to results obtained from more conventional methods.

Role of stochastic noise and generalization error in the time propagation of neural-network quantum states

Neural-network quantum states (NQS) have been shown to be a suitable variational ansatz to simulate out-of-equilibrium dynamics in two-dimensional systems using time-dependent variational Monte Carlo (t-VMC). In particular, stable and accurate time propagation over long time scales has been observed in the square-lattice Heisenberg model using the Restricted Boltzmann machine architecture. However, achieving similar performance in other systems has proven to be more challenging. In this article, we focus on the two-leg Heisenberg ladder driven out of equilibrium by a pulsed excitation as a benchmark system. We demonstrate that unmitigated noise is strongly amplified by the nonlinear equations of motion for the network parameters, which causes numerical instabilities in the time evolution. As a consequence, the achievable accuracy of the simulated dynamics is a result of the interplay between network expressiveness and measures required to remedy these instabilities. We show that stability can be greatly improved by appropriate choice of regularization. This is particularly useful as tuning of the regularization typically imposes no additional computational cost. Inspired by machine learning practice, we propose a validation-set based diagnostic tool to help determining optimal regularization hyperparameters for t-VMC based propagation schemes. For our benchmark, we show that stable and accurate time propagation can be achieved in regimes of sufficiently regularized variational dynamics.

Investigating Network Parameters in Neural-Network Quantum States

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.

Autoregressive neural-network wavefunctions for ab initio quantum chemistry

In recent years, neural-network quantum states have emerged as powerful tools for the study of quantum many-body systems. Electronic structure calculations are one such canonical many-body problem that have attracted sustained research efforts spanning multiple decades, whilst only recently being attempted with neural-network quantum states. However, the complex non-local interactions and high sample complexity are substantial challenges that call for bespoke solutions. Here, we parameterize the electronic wavefunction with an autoregressive neural network that permits highly efficient and scalable sampling, whilst also embedding physical priors reflecting the structure of molecular systems without sacrificing expressibility. This allows us to perform electronic structure calculations on molecules with up to 30 spin orbitals—at least an order of magnitude more Slater determinants than previous applications of conventional neural-network quantum states—and we find that our ansatz can outperform the de facto gold-standard coupled-cluster methods even in the presence of strong quantum correlations. With a highly expressive neural network for which sampling is no longer a computational bottleneck, we conclude that the barriers to further scaling are not associated with the wavefunction ansatz itself, but rather are inherent to any variational Monte Carlo approach. To perform electronic structure calculations in quantum chemistry systems, methods are needed that are both accurate and scalable as the size of the molecule of interest increases. Barrett and colleagues employ an autoregressive neural-network ansatz that allows them to study larger molecules than previously attempted with neural-network quantum state approaches.

Ultrafast dynamics of entanglement in Heisenberg antiferromagnets

We investigate entanglement dynamics in the antiferromagnetic Heisenberg model in two dimensions following a spatially anisotropic quench of the exchange interactions. Opposed to established results in one dimension, the magnon quasiparticles show an initial growth of entanglement dynamics that does not depend on the system size and is governed by the oscillation period of the exchange interaction. We ascribe this to the dominance of the intrinsic entanglement of short wavelength nonpropagating magnon pairs, which also leads to a competition between area-law and volume-law contribution in the entanglement dynamics. Furthermore, by adopting the neural-network quantum states, we provide numerical evidence that this behavior survives even in the presence of strong magnon-magnon interactions, suggesting intriguing avenues for manipulating entanglement dynamics in quantum materials.

Real time evolution with neural-network quantum states

A promising application of neural-network quantum states is to describe the time dynamics of many-body quantum systems. To realize this idea, we employ neural-network quantum states to approximate the implicit midpoint rule method, which preserves the symplectic form of Hamiltonian dynamics. We ensure that our complex-valued neural networks are holomorphic functions, and exploit this property to efficiently compute gradients. Application to the transverse-field Ising model on a one- and two-dimensional lattice exhibits an accuracy comparable to the stochastic configuration method proposed in [Carleo and Troyer, Science 355, 602-606 (2017)], but does not require computing the (pseudo-)inverse of a matrix.

Learning a compass spin model with neural network quantum states

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.

Gauge Equivariant Neural Networks for Quantum Lattice Gauge Theories.

Gauge symmetries play a key role in physics appearing in areas such as quantum field theories of the fundamental particles and emergent degrees of freedom in quantum materials. Motivated by the desire to efficiently simulate many-body quantum systems with exact local gauge invariance, gauge equivariant neural-network quantum states are introduced, which exactly satisfy the local Hilbert space constraints necessary for the description of quantum lattice gauge theory with Z_{d} gauge group and non-Abelian Kitaev D(G) models on different geometries. Focusing on the special case of Z_{2} gauge group on a periodically identified square lattice, the equivariant architecture is analytically shown to contain the loop-gas solution as a special case. Gauge equivariant neural-network quantum states are used in combination with variational quantum MonteCarlo to obtain compact descriptions of the ground state wave function for the Z_{2} theory away from the exactly solvable limit, and to demonstrate the confining or deconfining phase transition of the Wilson loop order parameter.

Digraph states and their neural network representations

With the rapid development of machine learning, artificial neural networks provide a powerful tool to represent or approximate many-body quantum states. It was proved that every graph state can be generated by a neural network. Here, we introduce digraph states and explore their neural network representations (NNRs). Based on some discussions about digraph states and neural network quantum states (NNQSs), we construct explicitly an NNR for any digraph state, implying every digraph state is an NNQS. The obtained results will provide a theoretical foundation for solving the quantum many-body problem with machine learning method whenever the wave-function is known as an unknown digraph state or it can be approximated by digraph states.

Broken-Symmetry Ground States of the Heisenberg Model on the Pyrochlore Lattice

The spin-1/2 Heisenberg model on the pyrochlore lattice is an iconic frustrated three-dimensional spin system with a rich phase diagram. Besides hosting several ordered phases, the model is debated to possess a spin-liquid ground state when only nearest-neighbor antiferromagnetic interactions are present. Here, we contest this hypothesis with an extensive numerical investigation using both exact diagonalization and complementary variational techniques. Specifically, we employ a RVB-like many-variable Monte Carlo ansatz and convolutional neural network quantum states for (variational) calculations with up to $4\times 4^3$ and $4 \times 3^3$ spins, respectively. We demonstrate that these techniques yield consistent results, allowing for reliable extrapolations to the thermodynamic limit. Our main results are (1) the determination of the phase transition between the putative spin-liquid phase and the neighboring magnetically ordered phase and (2) a careful characterization of the ground state in terms of symmetry-breaking tendencies. We find clear indications of spontaneously broken inversion and rotational symmetry, calling the scenario of a featureless quantum spin-liquid into question. Our work showcases how many-variable variational techniques can be used to make progress in answering challenging questions about three-dimensional frustrated quantum magnets.

Quantum-inspired variational algorithms for partial differential equations: application to financial derivative pricing

Variational quantum Monte Carlo (VMC) combined with neural-network quantum states offers a novel angle of attack on the curse-of-dimensionality encountered in a particular class of partial differential equations (PDEs); namely, the real- and imaginary time-dependent Schrödinger equation. In this paper, we present a simple generalization of VMC applicable to arbitrary time-dependent PDEs, showcasing the technique in the multi-asset Black-Scholes PDE for pricing European options contingent on many correlated underlying assets.

Compact neural-network quantum state representations of Jastrow and stabilizer states

Neural-network quantum states (NQSs) have become a powerful tool in many-body physics. Of the numerous possible architectures in which neural-networks can encode amplitudes of quantum states the simplicity of the complex restricted Boltzmann machine (RBM) has proven especially useful for both numerical and analytical studies. In particular devising exact NQS representations for important classes of states, like Jastrow and stabilizer states, has provided useful clues into the strengths and limitations of the RBM based NQS. However, current constructions for a system of N spins generate NQS with M ∼ O(N 2) hidden units that are very sparsely connected. This makes them rather atypical NQS compared to those commonly generated by numerical optimisation. Here we focus on compact NQS, denoting NQS with a hidden unit density α = M/N ⩽ 1 but with system-extensive hidden-visible unit connectivity. By unifying Jastrow and stabilizer states we introduce a new exact representation that requires at most M = N − 1 hidden units, illustrating how highly expressive α ⩽ 1 can be. Owing to their structural similarity to numerical NQS solutions our result provides useful insights and could pave the way for more families of quantum states to be represented exactly by compact NQS.

Neural-Network Quantum States for Spin-1 Systems: Spin-Basis and Parameterization Effects on Compactness of Representations.

Neural network quantum states (NQS) have been widely applied to spin-1/2 systems, where they have proven to be highly effective. The application to systems with larger on-site dimension, such as spin-1 or bosonic systems, has been explored less and predominantly using spin-1/2 Restricted Boltzmann Machines (RBMs) with a one-hot/unary encoding. Here, we propose a more direct generalization of RBMs for spin-1 that retains the key properties of the standard spin-1/2 RBM, specifically trivial product states representations, labeling freedom for the visible variables and gauge equivalence to the tensor network formulation. To test this new approach, we present variational Monte Carlo (VMC) calculations for the spin-1 anti-ferromagnetic Heisenberg (AFH) model and benchmark it against the one-hot/unary encoded RBM demonstrating that it achieves the same accuracy with substantially fewer variational parameters. Furthermore, we investigate how the hidden unit complexity of NQS depend on the local single-spin basis used. Exploiting the tensor network version of our RBM we construct an analytic NQS representation of the Affleck-Kennedy-Lieb-Tasaki (AKLT) state in the spin-1 basis using only hidden units, compared to required in the basis. Additional VMC calculations provide strong evidence that the AKLT state in fact possesses an exact compact NQS representation in the basis with only hidden units. These insights help to further unravel how to most effectively adapt the NQS framework for more complex quantum systems.

Mixed state entanglement classification using artificial neural networks

Reliable methods for the classification and quantification of quantum entanglement are fundamental to understanding its exploitation in quantum technologies. One such method, known as separable neural network quantum states (SNNS), employs a neural network inspired parameterization of quantum states whose entanglement properties are explicitly programmable. Combined with generative machine learning methods, this ansatz allows for the study of very specific forms of entanglement which can be used to infer/measure entanglement properties of target quantum states. In this work, we extend the use of SNNS to mixed, multipartite states, providing a versatile and efficient tool for the investigation of intricately entangled quantum systems. We illustrate the effectiveness of our method through a number of examples, such as the computation of novel tripartite entanglement measures, and the approximation of ultimate upper bounds for qudit channel capacities.

Calculating Rényi entropies with neural autoregressive quantum states

Entanglement entropy is an essential metric for characterizing quantum many-body systems, but its numerical evaluation for neural network representations of quantum states has so far been inefficient and demonstrated only for the restricted Boltzmann machine architecture. Here, we estimate generalized Renyi entropies of autoregressive neural quantum states with up to N=256 spins using quantum Monte Carlo methods. A naive "direct sampling" approach performs well for low-order Renyi entropies but fails for larger orders when benchmarked on a 1D Heisenberg model. We therefore propose an improved "conditional sampling" method exploiting the autoregressive structure of the network ansatz, which outperforms direct sampling and facilitates calculations of higher-order Renyi entropies in both 1D and 2D Heisenberg models. Access to higher-order Renyi entropies allows for an approximation of the von Neumann entropy as well as extraction of the single copy entanglement. Both methods elucidate the potential of neural network quantum states in quantum Monte Carlo studies of entanglement entropy for many-body systems.

Phases of two-dimensional spinless lattice fermions with first-quantized deep neural-network quantum states

First-quantized deep neural network techniques are developed for analyzing strongly coupled fermionic systems on the lattice. Using a Slater-Jastrow inspired ansatz which exploits deep residual networks with convolutional residual blocks, we approximately determine the ground state of spinless fermions on a square lattice with nearest-neighbor interactions. The flexibility of the neural-network ansatz results in a high level of accuracy when compared to exact diagonalization results on small systems, both for energy and correlation functions. On large systems, we obtain accurate estimates of the boundaries between metallic and charge ordered phases as a function of the interaction strength and the particle density.

Neural-network quantum state tomography in a two-qubit experiment

We study the performance of efficient quantum state tomography methods based on neural network quantum states using measured data from a two-photon experiment. Machine learning inspired variational methods provide a promising route towards scalable state characterization for quantum simulators. While the power of these methods has been demonstrated on synthetic data, applications to real experimental data remain scarce. We benchmark and compare several such approaches by applying them to measured data from an experiment producing two-qubit entangled states. We find that in the presence of experimental imperfections and noise, confining the variational manifold to physical states, i.e. to positive semi-definite density matrices, greatly improves the quality of the reconstructed states but renders the learning procedure more demanding. Including additional, possibly unjustified, constraints, such as assuming pure states, facilitates learning, but also biases the estimator.

Fermionic neural-network states for ab-initio electronic structure

Neural-network quantum states have been successfully used to study a variety of lattice and continuous-space problems. Despite a great deal of general methodological developments, representing fermionic matter is however still early research activity. Here we present an extension of neural-network quantum states to model interacting fermionic problems. Borrowing techniques from quantum simulation, we directly map fermionic degrees of freedom to spin ones, and then use neural-network quantum states to perform electronic structure calculations. For several diatomic molecules in a minimal basis set, we benchmark our approach against widely used coupled cluster methods, as well as many-body variational states. On some test molecules, we systematically improve upon coupled cluster methods and Jastrow wave functions, reaching chemical accuracy or better. Finally, we discuss routes for future developments and improvements of the methods presented.