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arXiv:2103.10293 · Physical review. B./Physical review. B

Neural tensor contractions and the expressive power of deep neural quantum states

Or Sharir, Amnon Shashua, Giuseppe Carleo

Published Nov 22, 2022• 93 citations
arXivHTMLPDF

Abstract

We establish a direct connection between general tensor networks and deep feed-forward artificial neural networks. The core of our results is the construction of neural-network layers that efficiently perform tensor contractions and that use commonly adopted nonlinear activation functions. The resulting deep networks feature a number of edges that closely match the contraction complexity of the tensor networks to be approximated. In the context of many-body quantum states, this result establishes that neural-network states have strictly the same or higher expressive power than practically usable variational tensor networks. As an example, we show that all matrix product states can be efficiently written as neural-network states with a number of edges polynomial in the bond dimension and depth that is logarithmic in the system size. The opposite instead does not hold true, and our results imply that there exist quantum states that are not efficiently expressible in terms of matrix product states or projected entangled pair states but that are instead efficiently expressible with neural network states.

DOI
10.1103/physrevb.106.205136

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We establish a direct connection between general tensor networks and deep feed-forward artificial neural networks. The core of our results is the construction of neural-network layers that efficiently perform tensor contractions and that use commonly adopted nonlinear activation functions. The resulting deep networks feature a number of edges that closely match the contraction complexity of the tensor networks to be approximated. In the context of many-body quantum states, this result establishes that neural-network states have strictly the same or higher expressive power than practically usable variational tensor networks. As an example, we show that all matrix product states can be efficiently written as neural-network states with a number of edges polynomial in the bond dimension and depth that is logarithmic in the system size. The opposite instead does not hold true, and our results imply that there exist quantum states that are not efficiently expressible in terms of matrix product states or projected entangled pair states but that are instead efficiently expressible with neural network states.
We introduce a change of perspective on tensor network states that is defined by the computational graph of the contraction of an amplitude. The resulting class of states, which we refer to as tensor network functions, inherit the conceptual advantages of tensor network states while removing computational restrictions arising from the need to converge approximate contractions. We use tensor network functions to compute strict variational estimates of the energy on loopy graphs, analyze their expressive power for ground states, show that we can capture aspects of volume law time evolution, and provide a mapping of general feed-forward neural nets onto efficient tensor network functions. Our work expands the realm of computable tensor networks to ones where accurate contraction methods are not available, and opens up new avenues to use tensor networks.
Neural quantum states are powerful variational wavefunctions, but it remains unclear which many-body states can be represented efficiently by modern additive architectures. We introduce Walsh complexity, a basis-dependent measure of how broadly a wavefunction is spread over parity patterns. States with an almost uniform Walsh spectrum require exponentially large Walsh complexity from any good approximant. We show that shallow additive feed-forward networks cannot generate such complexity in the tame regime, e.g. polynomial activations with subexponential parameter scaling. As a concrete example, we construct a simple dimerized state prepared by a single layer of disjoint controlled-ZZZ gates. Although it has only short-range entanglement and a simple tensor-network description, its Walsh complexity is maximal. Full-cube fits across system size and depth are consistent with the complexity bound: for polynomial activations, successful fitting appears only once depth reaches a logarithmic scale in NNN, whereas activation saturation in tanh⁡\tanhtanh produces a sharp threshold-like jump already at depth 333. Walsh complexity therefore provides an expressibility axis complementary to entanglement and clarifies when depth becomes an essential resource for additive neural quantum states.
We introduce Neural Tensor Network States (νννTNS), a variational many-body wave-function ansatz that integrates deep neural networks with tensor-network architectures. In the νννTNS framework, a neural network serves as a disentangler of the wave-function, transforming the physical degrees of freedom into renormalized variables with much less entanglement. The renormalized state is then efficiently encoded by a back-flow tensor network. This construction yields a compact yet highly expressive representation of strongly correlated quantum states. Using convolutional neural networks combined with matrix product states as a concrete implementation, we obtain state-of-the-art variational energies for the spin-1/21/21/2 J1J_1J1​-J2J_2J2​ Heisenberg model on the square lattice at the highly frustrated point J2/J1=0.5J_2/J_1=0.5J2​/J1​=0.5, for systems up to 20×2020\times 2020×20 with periodic boundary conditions. Finite-size scaling of spin, dimer, and plaquette correlations exhibits power-law decay without magnetic or valence-bond long-range order, consistent with a gapless quantum spin-liquid ground state at that point.This νννTNS framework is flexible and naturally extensible to other neural and tensor-network structures, offering a general platform for investigating strongly correlated quantum many-body systems.
Tensor networks provide succinct representations of quantum many-body states and are an important computational tool for strongly correlated quantum systems. Their expressive and computational power is characterized by an underlying entanglement structure, on a lattice or more generally a (hyper)graph, with virtual entangled pairs or multipartite entangled states associated to (hyper)edges. Changing this underlying entanglement structure into another can lead to both theoretical and computational benefits. We study a natural resource theory which generalizes the notion of bond dimension to entanglement structures using multipartite entanglement. It is a direct extension of resource theories of tensors studied in the context of multipartite entanglement and algebraic complexity theory, allowing for the application of the sophisticated methods developed in these fields to tensor networks. The resource theory of tensor networks concerns both the local entanglement structure of a quantum many-body state and the (algebraic) complexity of tensor network contractions using this entanglement structure. We show that there are transformations between entanglement structures which go beyond edge-by-edge conversions, highlighting efficiency gains of our resource theory that mirror those obtained in the search for better matrix multiplication algorithms. We also provide obstructions to the existence of such transformations by extending a variety of methods originally developed in algebraic complexity theory for obtaining complexity lower bounds. The resource theory of tensor networks allows to compare different entanglement structures and should lead to more efficient tensor network representations and contraction algorithms.
Tensor network, which originates from quantum physics, is emerging as an efficient tool for classical and quantum machine learning. Nevertheless, there still exists a considerable accuracy gap between tensor network and the sophisticated neural network models for classical machine learning. In this work, we combine the ideas of matrix product state (MPS), the simplest tensor network structure, and residual neural network and propose the residual matrix product state (ResMPS). The ResMPS can be treated as a network where its layers map the "hidden" features to the outputs (e.g., classifications), and the variational parameters of the layers are the functions of the features of the samples (e.g., pixels of images). This is different from neural network, where the layers map feed-forwardly the features to the output. The ResMPS can equip with the non-linear activations and dropout layers, and outperforms the state-of-the-art tensor network models in terms of efficiency, stability, and expression power. Besides, ResMPS is interpretable from the perspective of polynomial expansion, where the factorization and exponential machines naturally emerge. Our work contributes to connecting and hybridizing neural and tensor networks, which is crucial to further enhance our understanding of the working mechanisms and improve the performance of both models.
We introduce the concept of concatenated tensor networks to efficiently describe quantum states. We show that the corresponding concatenated tensor network states can efficiently describe time evolution and possess arbitrary block-wise entanglement and long-ranged correlations. We illustrate the approach for the enhancement of matrix product states, i.e. one-dimensional (1D) tensor networks, where we replace each of the matrices of the original matrix product state with another 1D tensor network. This procedure yields a 2D tensor network, which includes—already for tensor dimension 2—all states that can be prepared by circuits of polynomially many (possibly non-unitary) two-qubit quantum operations, as well as states resulting from time evolution with respect to Hamiltonians with short-ranged interactions. We investigate the possibility of efficiently extracting information from these states, which serves as the basic step in a variational optimization procedure. To this aim, we utilize the known exact and approximate methods for 2D tensor networks and demonstrate some improvements thereof, which are also applicable e.g. in the context of 2D projected entangled pair states. We generalize the approach to higher dimensional and tree tensor networks.