We propose a general framework for the estimation of observables with generative neural samplers focusing on modern deep generative neural networks that provide an exact sampling probability. In this framework, we present asymptotically unbiased estimators for generic observables, including those that explicitly depend on the partition function such as free energy or entropy, and derive corresponding variance estimators. We demonstrate their practical applicability by numerical experiments for the two-dimensional Ising model which highlight the superiority over existing methods. Our approach greatly enhances the applicability of generative neural samplers to real-world physical systems.
We propose a general framework for the estimation of observables with generative neural samplers focusing on modern deep generative neural networks that provide an exact sampling probability. In this framework, we present asymptotically unbiased estimators for generic observables, including those that explicitly depend on the partition function such as free energy or entropy, and derive corresponding variance estimators. We demonstrate their practical applicability by numerical experiments for the two-dimensional Ising model which highlight the superiority over existing methods. Our approach greatly enhances the applicability of generative neural samplers to real-world physical systems.
We propose a general framework for solving statistical mechanics of systems with finite size. The approach extends the celebrated variational mean-field approaches using autoregressive neural networks, which support direct sampling and exact calculation of normalized probability of configurations. It computes variational free energy, estimates physical quantities such as entropy, magnetizations and correlations, and generates uncorrelated samples all at once. Training of the network employs the policy gradient approach in reinforcement learning, which unbiasedly estimates the gradient of variational parameters. We apply our approach to several classic systems, including 2D Ising models, the Hopfield model, the Sherrington-Kirkpatrick model, and the inverse Ising model, for demonstrating its advantages over existing variational mean-field methods. Our approach sheds light on solving statistical physics problems using modern deep generative neural networks.
Generative neural samplers offer a complementary approach to Monte Carlo methods for problems in statistical physics and quantum field theory. This paper tests the ability of generative neural samplers to estimate observables for real-world low-dimensional spin systems. It maps out how autoregressive models can sample configurations of a quantum Heisenberg chain via a classical approximation based on the Suzuki-Trotter transformation. We present results for energy, specific heat, and susceptibility for the isotropic XXX and the anisotropic XY chain are in good agreement with Monte Carlo results within the same approximation scheme.
We propose a general method for solving statistical mechanics problems defined on sparse graphs, such as random graphs, real-world networks, and low-dimensional lattices. Our approach extract a small feedback vertex set of the sparse graph, converting the sparse system to a strongly correlated system with many-body and dense interactions on the feedback set, then solve it using variational method based on neural networks to estimate free energy, observables, and generate unbiased samples via direct sampling. Extensive experiments show that our approach is more accurate than existing approaches for sparse spin glass systems. On random graphs and real-world networks, our approach significantly outperforms the standard methods for sparse systems such as belief-propagation; on structured sparse systems such as two-dimensional lattices our approach is significantly faster and more accurate than recently proposed variational autoregressive networks using convolution neural networks.
Artificial neural networks were recently shown to be an efficient representation of highly entangled many-body quantum states. In practical applications, neural-network states inherit numerical schemes used in variational Monte Carlo method, most notably the use of Markov-chain Monte Carlo (MCMC) sampling to estimate quantum expectations. The local stochastic sampling in MCMC caps the potential advantages of neural networks in two ways: (i) Its intrinsic computational cost sets stringent practical limits on the width and depth of the networks, and therefore limits their expressive capacity; (ii) its difficulty in generating precise and uncorrelated samples can result in estimations of observables that are very far from their true value. Inspired by the state-of-the-art generative models used in machine learning, we propose a specialized neural-network architecture that supports efficient and exact sampling, completely circumventing the need for Markov-chain sampling. We demonstrate our approach for two-dimensional interacting spin models, showcasing the ability to obtain accurate results on larger system sizes than those currently accessible to neural-network quantum states.
Abstract Computing free energy is a fundamental problem in statistical physics. Recently, two distinct methods have been developed and have demonstrated remarkable success: the tensor-network-based contraction method and the neural-network-based variational method. Tensor networks are accurate, but their application is often limited to low-dimensional systems due to the high computational complexity in high-dimensional systems. The neural network method applies to systems with general topology. However, as a variational method, it is not as accurate as tensor networks. In this work, we propose an integrated approach, tensor-network-based variational autoregressive networks (TNVAN), that leverages the strengths of both tensor networks and neural networks: combining the variational autoregressive neural network’s ability to compute an upper bound on free energy and perform unbiased sampling from the variational distribution with the tensor network’s power to accurately compute the partition function for small sub-systems, resulting in a robust method for precisely estimating free energy. To evaluate the proposed approach, we conducted numerical experiments on spin glass systems with various topologies, including two-dimensional lattices, fully connected graphs, and random graphs. Our numerical results demonstrate the superior accuracy of our method compared to existing approaches. In particular, it effectively handles systems with long-range interactions and leverages GPU efficiency without requiring singular value decomposition, indicating great potential in tackling statistical mechanics problems and simulating high-dimensional complex systems through both tensor networks and neural networks.
Autoregressive Neural Networks based on dense or convolutional layers have recently been shown to be a viable strategy for generating classical spin systems. Unlike these methods, sampling with transformers is commonly considered to be computationally inefficient. In this work, we propose a novel approach to transformer-based neural samplers in which we generate not a single spin per step but groups of spins. As an additional improvement, we construct a model of approximated probabilities, further improving the efficiency of the algorithm. Despite our approach being computationally heavier than dense networks or CNN-based approaches, we were able to sample larger systems of up to 180×180 spins in case of the Ising model. The Effective Sample Size of our sampler is ∼20 times larger than that of the previous state-of-the-art neural sampler when trained for the 128×128 Ising model at critical temperature. Finally, we also test our algorithm on the 2D Edwards-Anderson model, where we train 64×64 spin systems.