Neural-network Quantum States Research Articles

Efficiency of neural-network state representations of one-dimensional quantum spin systems

Neural-network state representations of quantum many-body systems are attracting great attention and more rigorous quantitative analysis of their expressibility and complexity is warranted. Our analysis of the restricted Boltzmann machine (RBM) state representation of one-dimensional (1D) quantum spin systems provides new insight into their computational complexity. We define a class of long-range-fast-decay (LRFD) RBM states with quantifiable upper bounds on truncation errors and provide numerical evidence for a large class of 1D quantum systems that may be approximated by LRFD RBMs of at most polynomial complexities. These results lead us to conjecture that the ground states of a wide range of quantum systems may be exactly represented by LRFD RBMs or a variant of them, even in cases where other state representations become less efficient. At last, we provide the relations between multiple typical state manifolds. Our work proposes a paradigm for doing complexity analysis for generic long-range RBMs which naturally yields a further classification of this manifold. This paradigm and our characterization of their nonlocal structures may pave the way for understanding the natural measure of complexity for quantum many-body states described by RBMs and are generalizable for higher-dimensional systems and deep neural-network quantum states. Published by the American Physical Society 2024

Neural-network quantum states for ultra-cold Fermi gases

Ultra-cold Fermi gases exhibit a rich array of quantum mechanical properties, including the transition from a fermionic superfluid Bardeen-Cooper-Schrieffer (BCS) state to a bosonic superfluid Bose-Einstein condensate (BEC). While these properties can be precisely probed experimentally, accurately describing them poses significant theoretical challenges due to strong pairing correlations and the non-perturbative nature of particle interactions. In this work, we introduce a Pfaffian-Jastrow neural-network quantum state featuring a message-passing architecture to efficiently capture pairing and backflow correlations. We benchmark our approach on existing Slater-Jastrow frameworks and state-of-the-art diffusion Monte Carlo methods, demonstrating a performance advantage and the scalability of our scheme. We show that transfer learning stabilizes the training process in the presence of strong, short-ranged interactions, and allows for an effective exploration of the BCS-BEC crossover region. Our findings highlight the potential of neural-network quantum states as a promising strategy for investigating ultra-cold Fermi gases.

Benchmarking discrete truncated Wigner approximation and neural network quantum states with the exact dynamics in a Rydberg atomic chain

We benchmark the discrete truncated Wigner approximation (DTWA) and Neural quantum states (NQS) based on restricted Boltzmann-like machines with the exact excitation and correlation dynamics in a chain of ten Rydberg atoms. The initial state is where all atoms are in their electronic ground state. We characterize the excitation dynamics using the maximum and time-averaged number of Rydberg excitations. DTWA results are different from the exact dynamics for large Rydberg-Rydberg interactions. In contrast, by increasing the number of hidden spins, the NQS can be improved but still limited to short-time dynamics. Interestingly, irrespective of interaction strengths, the time-averaged number of excitations obtained using NQS is in excellent agreement with the exact results. Concerning the calculation of quantum correlations, for instance, second-order bipartite and average two-site Rényi entropies, NQS looks more promising. Finally, we discuss the existence of a power law scaling for the initial growth of average two-site Rényi entropy.

Supervised training of neural-network quantum states for the next-nearest neighbor Ising model

Different neural network architectures can be unsupervisedly or supervisedly trained to represent quantum states. We explore and compare different strategies for the supervised training of feed forward neural network quantum states. We empirically and comparatively evaluate the performance of feed forward neural network quantum states in different phases of matter for variants of the architecture, for different hyper-parameters, and for two different loss functions, to which we refer as mean-squared error and overlap, respectively. We consider the next-nearest neighbor Ising model for the diversity of its phases and focus on its paramagnetic, ferromagnetic, and pair-antiferromagnetic phases. We observe that the overlap loss function allows better training of the model across all phases, provided a rescaling of the neural network.

Machine learning one-dimensional spinless trapped fermionic systems with neural-network quantum states

Machine learning one-dimensional spinless trapped fermionic systems with neural-network quantum states

Neural network quantum states analysis of the Shastry-Sutherland model

We utilize neural network quantum states (NQS) to investigate the ground state properties of the Heisenberg model on a Shastry-Sutherland lattice using the variational Monte Carlo method. We show that already relatively simple NQSs can be used to approximate the ground state of this model in its different phases and regimes. We first compare several types of NQSs with each other on small lattices and benchmark their variational energies against the exact diagonalization results. We argue that when precision, generality, and computational costs are taken into account, a good choice for addressing larger systems is a shallow restricted Boltzmann machine NQS. We then show that such NQS can describe the main phases of the model in zero magnetic field. Moreover, NQS based on a restricted Boltzmann machine correctly describes the intriguing plateaus forming in magnetization of the model as a function of increasing magnetic field.

Scalable imaginary time evolution with neural network quantum states

The representation of a quantum wave function as a neural network quantum state (NQS) provides a powerful variational ansatz for finding the ground states of many-body quantum systems. Nevertheless, due to the complex variational landscape, traditional methods often employ the computation of quantum geometric tensor, consequently complicating optimization techniques. Contributing to efforts aiming to formulate alternative methods, we introduce an approach that bypasses the computation of the metric tensor and instead relies exclusively on first-order gradient descent with Euclidean metric. This allows for the application of larger neural networks and the use of more standard optimization methods from other machine learning domains. Our approach leverages the principle of imaginary time evolution by constructing a target wave function derived from the Schrödinger equation, and then training the neural network to approximate this target. We make this method adaptive and stable by determining the optimal time step and keeping the target fixed until the energy of the NQS decreases. We demonstrate the benefits of our scheme via numerical experiments with 2D J_1-J_2J1−J2, Heisenberg model, which showcase enhanced stability and energy accuracy in comparison to direct energy loss minimization. Importantly, our approach displays competitiveness with the well-established density matrix renormalization group method and NQS optimization with stochastic reconfiguration.

A Nonstochastic Optimization Algorithm for Neural-Network Quantum States.

Neural-network quantum states (NQS) employ artificial neural networks to encode many-body wave functions in a second quantization through variational Monte Carlo (VMC). They have recently been applied to accurately describe electronic wave functions of molecules and have shown the challenges in efficiency compared with traditional quantum chemistry methods. Here, we introduce a general nonstochastic optimization algorithm for NQS in chemical systems, which deterministically generates a selected set of important configurations simultaneously with energy evaluation of NQS. This method bypasses the need for Markov-chain Monte Carlo within the VMC framework, thereby accelerating the entire optimization process. Furthermore, this newly developed nonstochastic optimization algorithm for NQS offers comparable or superior accuracy compared to its stochastic counterpart and ensures more stable convergence. The application of this model to test molecules exhibiting strong electron correlations provides further insight into the performance of NQS in chemical systems and opens avenues for future enhancements.

Ground state properties of quantum skyrmions described by neural network quantum states

Ground state properties of quantum skyrmions described by neural network quantum states

Lee-Yang theory of quantum phase transitions with neural network quantum states

Lee-Yang theory of quantum phase transitions with neural network quantum states

Dilute neutron star matter from neural-network quantum states

Dilute neutron star matter from neural-network quantum states

Infinite neural network quantum states: entanglement and training dynamics

We study infinite limits of neural network quantum states (-NNQS), which exhibit representation power through ensemble statistics, and also tractable gradient descent dynamics. Ensemble averages of entanglement entropies are expressed in terms of neural network correlators, and architectures that exhibit volume-law entanglement are presented. The analytic calculations of entanglement entropy bound are tractable because the ensemble statistics are simplified in the Gaussian process limit. A general framework is developed for studying the gradient descent dynamics of neural network quantum states (NNQS), using a quantum state neural tangent kernel (QS-NTK). For -NNQS the training dynamics is simplified, since the QS-NTK becomes deterministic and constant. An analytic solution is derived for quantum state supervised learning, which allows an -NNQS to recover any target wavefunction. Numerical experiments on finite and infinite NNQS in the transverse field Ising model and Fermi Hubbard model demonstrate excellent agreement with theory. -NNQS opens up new opportunities for studying entanglement and training dynamics in other physics applications, such as in finding ground states.

Ground state search by local and sequential updates of neural network quantum states

Neural network quantum states are a promising tool to analyze complex quantum systems given their representative power. It can however be difficult to optimize efficiently and effectively the parameters of this type of ansatz. Here we propose a local optimization procedure which, when integrated with stochastic reconfiguration, outperforms previously used global optimization approaches. Specifically, we analyze both the ground state energy and the correlations for the nonintegrable tilted Ising model with restricted Boltzmann machines. We find that sequential local updates can lead to faster convergence to states which have energy and correlations closer to those of the ground state, depending on the size of the portion of the neural network which is locally updated. To show the generality of the approach we apply it to both 1D and 2D nonintegrable spin systems.

Amplitude Ratios and Neural Network Quantum States

Neural Network Quantum States (NQS) represent quantum wavefunctions by artificial neural networks. Here we study the wavefunction access provided by NQS defined in [Science, 355, 6325, pp. 602-606 (2017)] and relate it to results from distribution testing. This leads to improved distribution testing algorithms for such NQS. It also motivates an independent definition of a wavefunction access model: the amplitude ratio access. We compare it to sample and sample and query access models, previously considered in the study of dequantization of quantum algorithms. First, we show that the amplitude ratio access is strictly stronger than sample access. Second, we argue that the amplitude ratio access is strictly weaker than sample and query access, but also show that it retains many of its simulation capabilities. Interestingly, we only show such separation under computational assumptions. Lastly, we use the connection to distribution testing algorithms to produce an NQS with just three nodes that does not encode a valid wavefunction and cannot be sampled from.

Solving the nuclear pairing model with neural network quantum states.

We present a variational Monte Carlo method that solves the nuclear many-body problem in the occupation number formalism exploiting an artificial neural network representation of the ground-state wave function. A memory-efficient version of the stochastic reconfiguration algorithm is developed to train the network by minimizing the expectation value of the Hamiltonian. We benchmark this approach against widely used nuclear many-body methods by solving a model used to describe pairing in nuclei for different types of interaction and different values of the interaction strength. Despite its polynomial computational cost, our method outperforms coupled-cluster and provides energies that are in excellent agreement with the numerically exact full configuration-interaction values.

Continuous-variable neural network quantum states and the quantum rotor model

We initiate the study of neural network quantum state algorithms for analyzing continuous-variable quantum systems in which the quantum degrees of freedom correspond to coordinates on a smooth manifold. A simple family of continuous-variable trial wavefunctions is introduced which naturally generalizes the restricted Boltzmann machine (RBM) wavefunction introduced for analyzing quantum spin systems. By virtue of its simplicity, the same variational Monte Carlo training algorithms that have been developed for ground state determination and time evolution of spin systems have natural analogues in the continuum. We offer a proof of principle demonstration in the context of ground state determination of a stoquastic quantum rotor Hamiltonian. Results are compared against those obtained from partial differential equation (PDE) based scalable eigensolvers. This study serves as a benchmark against which future investigation of continuous-variable neural quantum states can be compared, and points to the need to consider deep network architectures and more sophisticated training algorithms.

Neural-network quantum states for a two-leg Bose-Hubbard ladder under magnetic flux

Quantum gas systems are ideal analog quantum simulation platforms for tackling some of the most challenging problems in strongly correlated quantum matter. However, they also expose the urgent need for new theoretical frameworks. Simple models in one dimension, well studied with conventional methods, have received considerable recent attention as test cases for new approaches. Ladder models provide the logical next step, where established numerical methods are still reliable, but complications of higher dimensional effects like gauge fields can be introduced. In this paper, we investigate the application of the recently developed neural-network quantum states in the two-leg Bose-Hubbard ladder under strong synthetic magnetic fields. Based on the restricted Boltzmann machine and feedforward neural network, we show that variational neural networks can reliably predict the superfluid-Mott insulator phase diagram in the strong coupling limit comparable with the accuracy of the density-matrix renormalization group. In the weak coupling limit, neural networks also diagnose other many-body phenomena such as the vortex, chiral, and biased-ladder phases. Our work demonstrates that the two-leg Bose-Hubbard model with magnetic flux is an ideal test ground for future developments of neural-network quantum states.

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.