Challenges
Datasets
Workspaces
Papers
Discussions
Leaderboard
Log inSign up
Challenges
Datasets
Workspaces
Papers
Discussions
Leaderboard
Blog
Job Board
Q3AS

© 2026 Aqora Quantum S.A.S.

TermsPrivacyLegal Notice

arXiv:2511.04932 · The Journal of Chemical Physics

Representational power of selected neural network quantum states in second quantization

Zhendong Li, Tong Zhao, Bohan Zhang

quant-phcond-mat.str-elphysics.chem-phSubmitted Nov 7, 2025• Announced Nov 10, 2025• 1 citation
arXivHTMLPDF

Abstract

Neural network quantum states emerge as a promising tool for solving quantum many-body problems. However, its successes and limitations are still not well-understood in particular for Fermions with complex sign structures. Based on our recent work [J. Chem. Theory Comput. 21, 10252-10262 (2025)], we generalizes the restricted Boltzmann machine to a more general class of states for Fermions, formed by product of `neurons' and hence will be referred to as neuron product states (NPS). NPS builds correlation in a very different way, compared with the closely related correlator product states (CPS) [H. J. Changlani, et al. Phys. Rev. B, 80, 245116 (2009)], which use full-rank local correlators. In constrast, each correlator in NPS contains long-range correlations across all the sites, with its representational power constrained by the simple function form. We prove that products of such simple nonlocal correlators can approximate any wavefunction arbitrarily well under certain mild conditions on the form of activation functions. In addition, we also provide elementary proofs for the universal approximation capabilities of feedforward neural network (FNN) and neural network backflow (NNBF) in second quantization. Together, these results provide a deeper insight into the neural network representation of many-body wavefunctions in second quantization.

Comments
10 pages, 2 figures

Related papers

Unifying neural-network quantum states and correlator product states via tensor networks

Stephen R. L. Clark

Abstract Correlator product states (CPS) are a powerful and very broad class of states for quantum lattice systems whose (unnormalised) amplitudes in a fixed basis can be sampled exactly and efficiently. They work by gluing together states of overlapping clusters of sites on the lattice, called correlators. Recently Carleo and Troyer (2017 Science 355 602) introduced a new type sampleable ansatz called neural-network quantum states (NQS) that are inspired by the restricted Boltzmann model used in machine learning. By employing the formalism of tensor networks we show that NQS are a special form of CPS with novel properties. Diagramatically a number of simple observations become transparent. Namely, that NQS are CPS built from extensively sized GHZ-form correlators making them uniquely unbiased geometrically. The appearance of GHZ correlators also relates NQS to canonical polyadic decompositions of tensors. Another immediate implication of the NQS equivalence to CPS is that we are able to formulate exact NQS representations for a wide range of paradigmatic states, including superpositions of weighed-graph states, the Laughlin state, toric code states, and the resonating valence bond state. These examples reveal the potential of using higher dimensional hidden units and a second hidden layer in NQS. The major outlook of this study is the elevation of NQS to correlator operators allowing them to enhance conventional well-established variational Monte Carlo approaches for strongly correlated fermions.

arXiv:1710.03545•Journal of Physics A Mathematical and Theoretical•Jan 29, 2018•72 citations

Neural-Network Quantum States, String-Bond States, and Chiral Topological States

Glasser, I., Pancotti, N., August, M. +2 more

Neural-Network Quantum States have been recently introduced as an Ansatz for describing the wave function of quantum many-body systems. We show that there are strong connections between Neural-Network Quantum States in the form of Restricted Boltzmann Machines and some classes of Tensor-Network states in arbitrary dimensions. In particular we demonstrate that short-range Restricted Boltzmann Machines are Entangled Plaquette States, while fully connected Restricted Boltzmann Machines are String-Bond States with a nonlocal geometry and low bond dimension. These results shed light on the underlying architecture of Restricted Boltzmann Machines and their efficiency at representing many-body quantum states. String-Bond States also provide a generic way of enhancing the power of Neural-Network Quantum States and a natural generalization to systems with larger local Hilbert space. We compare the advantages and drawbacks of these different classes of states and present a method to combine them together. This allows us to benefit from both the entanglement structure of Tensor Networks and the efficiency of Neural-Network Quantum States into a single Ansatz capable of targeting the wave function of strongly correlated systems. While it remains a challenge to describe states with chiral topological order using traditional Tensor Networks, we show that Neural-Network Quantum States and their String-Bond States extension can describe a lattice Fractional Quantum Hall state exactly. In addition, we provide numerical evidence that Neural-Network Quantum States can approximate a chiral spin liquid with better accuracy than Entangled Plaquette States and local String-Bond States. Our results demonstrate the efficiency of neural networks to describe complex quantum wave functions and pave the way towards the use of String-Bond States as a tool in more traditional machine-learning applications.

•Jan 11, 2018•213 citations

Efficient representation of quantum many-body states with deep neural networks

Xun Gao, Lu-Ming Duan

Part of the challenge for quantum many-body problems comes from the difficulty of representing large-scale quantum states, which in general requires an exponentially large number of parameters. Neural networks provide a powerful tool to represent quantum many-body states. An important open question is what characterizes the representational power of deep and shallow neural networks, which is of fundamental interest due to the popularity of deep learning methods. Here, we give a proof that, assuming a widely believed computational complexity conjecture, a deep neural network can efficiently represent most physical states, including the ground states of many-body Hamiltonians and states generated by quantum dynamics, while a shallow network representation with a restricted Boltzmann machine cannot efficiently represent some of those states.One of the challenges in studies of quantum many-body physics is finding an efficient way to record the large system wavefunctions. Here the authors present an analysis of the capabilities of recently-proposed neural network representations for storing physically accessible quantum states.

arXiv:1701.05039•Nature Communications•Sep 18, 2017•345 citations

Neural network operations and Susuki–Trotter evolution of neural network states

Nahuel Freitas, Giovanna Morigi, Vedran Dunjko

It was recently proposed to leverage the representational power of artificial neural networks, in particular Restricted Boltzmann Machines, in order to model complex quantum states of many-body systems [G. Carleo and M. Troyer, Science 355(6325) (2017) 602.]. States represented in this way, called Neural Network States (NNSs), were shown to display interesting properties like the ability to efficiently capture long-range quantum correlations. However, identifying an optimal neural network representation of a given state might be challenging, and so far this problem has been addressed with stöchastic optimization techniques. In this work, we explore a different direction. We study how the action of elementary quantum operations modifies NNSs. We parametrize a family of many body quantum operations that can be directly applied to states represented by Unrestricted Boltzmann Machines, by just adding hidden nodes and updating the network parameters. We show that this parametrization contains a set of universal quantum gates, from which it follows that the state prepared by any quantum circuit can be expressed as a Neural Network State with a number of hidden nodes that grows linearly with the number of elementary operations in the circuit. This is a powerful representation theorem (which was recently obtained with different methods) but that is not directly useful, since there is no general and efficient way to extract information from this unrestricted description of quantum states. To circumvent this problem, we propose a step-wise procedure based on the projection of Unrestricted quantum states to Restricted quantum states. In turn, two approximate methods to perform this projection are discussed. In this way, we show that it is in principle possible to approximately optimize or evolve Neural Network States without relying on stochastic methods such as Variational Monte Carlo, which are computationally expensive.

arXiv:1803.02118•International Journal of Quantum Information•Nov 22, 2018•17 citations

Towards interpretability of neural quantum states

Fabian Döschl, Annabelle Bohrdt

Neural quantum states (NQS) have emerged as a powerful variational ansatz for representing quantum many-body wave functions. Their internal mechanisms, however, remain poorly understood. We investigate the role of correlations in NQS-like quantum state representation by employing a correlation-based interpretable neural network architecture and then proving our observations using Boolean function theory. The correlator neural network demonstrates that, even for simple product states, correlations up to the systemsize in the chosen computational basis are required to represent a quantum state faithfully. We explain these observations using Fourier expansion, which reveals the correlator basis as the effective basis of the internal NQS structure, the resulting necessity for high-order correlations as supported by an entanglement bound that scales with the correlation order, the consequences of linear dependencies in constrained Hilbert spaces for correlation requirements, and the connections between spin basis rotations and the correlator basis. Furthermore, we analyze how neural networks achieve high correlation orders by increasing the magnitude of the network weights, which can be compensated by increasing the network depth. Lastly, we discuss how activation functions, network architectures, and the choice of reference basis influence correlation requirements. Our results provide insights and a better understanding of the internal structure and requirements of NQS, enabling a more systematic use of NQS in future research.

arXiv:2508.14152•Physical review. B./Physical review. B•Aug 13, 2026•1 citation

Unifying view of fermionic neural network quantum states: From neural network backflow to hidden fermion determinant states

Zejun Liu, Bryan K. Clark

Among the variational wave functions for fermionic Hamiltonians, neural network backflow (NNBF) and hidden fermion determinant states (HFDS) are two prominent classes that provide accurate approximations to the ground state. Here we develop a unifying view of fermionic neural quantum states casting them all in the framework of NNBF. NNBF wave functions have configuration-dependent single-particle orbitals (SPO) which are parameterized by a neural network. We show that HFDS can be written as a NNBF wave function with a restricted low-rank $r$ additive correction to the SPO times a neural-network generated determinant of an $r\ifmmode\times\else\texttimes\fi{}r$ matrix. Furthermore, we show that in NNBF wave functions, this $r\ifmmode\times\else\texttimes\fi{}r$ determinant can generically be removed when $r$ is less than or equal to the number of fermions, at the cost of further complicating the additive SPO correction increasing its rank by $r$. We numerically and analytically compare additive SPO corrections generated by the product of two matrices with inner dimension $r$. We find that larger $r$ wave functions span a larger space and give evidence that simpler and more direct updates to the SPO's tend to be more expressive and better energetically. These suggest the standard NNBF approach is preferred amongst other related choices. Finally, we uncover that the row selection used to select single-particle orbitals allows significant sign and amplitude modulation between nearby configurations and is partially responsible for the quality of NNBF and HFDS wave functions.

arXiv:2311.09450•Physical review. B./Physical review. B•Sep 12, 2024•15 citations
Neural network quantum states emerge as a promising tool for solving quantum many-body problems. However, its successes and limitations are still not well-understood in particular for Fermions with complex sign structures. Based on our recent work [J. Chem. Theory Comput. 21, 10252-10262 (2025)], we generalizes the restricted Boltzmann machine to a more general class of states for Fermions, formed by product of `neurons' and hence will be referred to as neuron product states (NPS). NPS builds correlation in a very different way, compared with the closely related correlator product states (CPS) [H. J. Changlani, et al. Phys. Rev. B, 80, 245116 (2009)], which use full-rank local correlators. In constrast, each correlator in NPS contains long-range correlations across all the sites, with its representational power constrained by the simple function form. We prove that products of such simple nonlocal correlators can approximate any wavefunction arbitrarily well under certain mild conditions on the form of activation functions. In addition, we also provide elementary proofs for the universal approximation capabilities of feedforward neural network (FNN) and neural network backflow (NNBF) in second quantization. Together, these results provide a deeper insight into the neural network representation of many-body wavefunctions in second quantization.
Abstract Correlator product states (CPS) are a powerful and very broad class of states for quantum lattice systems whose (unnormalised) amplitudes in a fixed basis can be sampled exactly and efficiently. They work by gluing together states of overlapping clusters of sites on the lattice, called correlators. Recently Carleo and Troyer (2017 Science 355 602) introduced a new type sampleable ansatz called neural-network quantum states (NQS) that are inspired by the restricted Boltzmann model used in machine learning. By employing the formalism of tensor networks we show that NQS are a special form of CPS with novel properties. Diagramatically a number of simple observations become transparent. Namely, that NQS are CPS built from extensively sized GHZ-form correlators making them uniquely unbiased geometrically. The appearance of GHZ correlators also relates NQS to canonical polyadic decompositions of tensors. Another immediate implication of the NQS equivalence to CPS is that we are able to formulate exact NQS representations for a wide range of paradigmatic states, including superpositions of weighed-graph states, the Laughlin state, toric code states, and the resonating valence bond state. These examples reveal the potential of using higher dimensional hidden units and a second hidden layer in NQS. The major outlook of this study is the elevation of NQS to correlator operators allowing them to enhance conventional well-established variational Monte Carlo approaches for strongly correlated fermions.
Neural-Network Quantum States have been recently introduced as an Ansatz for describing the wave function of quantum many-body systems. We show that there are strong connections between Neural-Network Quantum States in the form of Restricted Boltzmann Machines and some classes of Tensor-Network states in arbitrary dimensions. In particular we demonstrate that short-range Restricted Boltzmann Machines are Entangled Plaquette States, while fully connected Restricted Boltzmann Machines are String-Bond States with a nonlocal geometry and low bond dimension. These results shed light on the underlying architecture of Restricted Boltzmann Machines and their efficiency at representing many-body quantum states. String-Bond States also provide a generic way of enhancing the power of Neural-Network Quantum States and a natural generalization to systems with larger local Hilbert space. We compare the advantages and drawbacks of these different classes of states and present a method to combine them together. This allows us to benefit from both the entanglement structure of Tensor Networks and the efficiency of Neural-Network Quantum States into a single Ansatz capable of targeting the wave function of strongly correlated systems. While it remains a challenge to describe states with chiral topological order using traditional Tensor Networks, we show that Neural-Network Quantum States and their String-Bond States extension can describe a lattice Fractional Quantum Hall state exactly. In addition, we provide numerical evidence that Neural-Network Quantum States can approximate a chiral spin liquid with better accuracy than Entangled Plaquette States and local String-Bond States. Our results demonstrate the efficiency of neural networks to describe complex quantum wave functions and pave the way towards the use of String-Bond States as a tool in more traditional machine-learning applications.
Part of the challenge for quantum many-body problems comes from the difficulty of representing large-scale quantum states, which in general requires an exponentially large number of parameters. Neural networks provide a powerful tool to represent quantum many-body states. An important open question is what characterizes the representational power of deep and shallow neural networks, which is of fundamental interest due to the popularity of deep learning methods. Here, we give a proof that, assuming a widely believed computational complexity conjecture, a deep neural network can efficiently represent most physical states, including the ground states of many-body Hamiltonians and states generated by quantum dynamics, while a shallow network representation with a restricted Boltzmann machine cannot efficiently represent some of those states.One of the challenges in studies of quantum many-body physics is finding an efficient way to record the large system wavefunctions. Here the authors present an analysis of the capabilities of recently-proposed neural network representations for storing physically accessible quantum states.
It was recently proposed to leverage the representational power of artificial neural networks, in particular Restricted Boltzmann Machines, in order to model complex quantum states of many-body systems [G. Carleo and M. Troyer, Science 355(6325) (2017) 602.]. States represented in this way, called Neural Network States (NNSs), were shown to display interesting properties like the ability to efficiently capture long-range quantum correlations. However, identifying an optimal neural network representation of a given state might be challenging, and so far this problem has been addressed with stöchastic optimization techniques. In this work, we explore a different direction. We study how the action of elementary quantum operations modifies NNSs. We parametrize a family of many body quantum operations that can be directly applied to states represented by Unrestricted Boltzmann Machines, by just adding hidden nodes and updating the network parameters. We show that this parametrization contains a set of universal quantum gates, from which it follows that the state prepared by any quantum circuit can be expressed as a Neural Network State with a number of hidden nodes that grows linearly with the number of elementary operations in the circuit. This is a powerful representation theorem (which was recently obtained with different methods) but that is not directly useful, since there is no general and efficient way to extract information from this unrestricted description of quantum states. To circumvent this problem, we propose a step-wise procedure based on the projection of Unrestricted quantum states to Restricted quantum states. In turn, two approximate methods to perform this projection are discussed. In this way, we show that it is in principle possible to approximately optimize or evolve Neural Network States without relying on stochastic methods such as Variational Monte Carlo, which are computationally expensive.
Neural quantum states (NQS) have emerged as a powerful variational ansatz for representing quantum many-body wave functions. Their internal mechanisms, however, remain poorly understood. We investigate the role of correlations in NQS-like quantum state representation by employing a correlation-based interpretable neural network architecture and then proving our observations using Boolean function theory. The correlator neural network demonstrates that, even for simple product states, correlations up to the systemsize in the chosen computational basis are required to represent a quantum state faithfully. We explain these observations using Fourier expansion, which reveals the correlator basis as the effective basis of the internal NQS structure, the resulting necessity for high-order correlations as supported by an entanglement bound that scales with the correlation order, the consequences of linear dependencies in constrained Hilbert spaces for correlation requirements, and the connections between spin basis rotations and the correlator basis. Furthermore, we analyze how neural networks achieve high correlation orders by increasing the magnitude of the network weights, which can be compensated by increasing the network depth. Lastly, we discuss how activation functions, network architectures, and the choice of reference basis influence correlation requirements. Our results provide insights and a better understanding of the internal structure and requirements of NQS, enabling a more systematic use of NQS in future research.
Among the variational wave functions for fermionic Hamiltonians, neural network backflow (NNBF) and hidden fermion determinant states (HFDS) are two prominent classes that provide accurate approximations to the ground state. Here we develop a unifying view of fermionic neural quantum states casting them all in the framework of NNBF. NNBF wave functions have configuration-dependent single-particle orbitals (SPO) which are parameterized by a neural network. We show that HFDS can be written as a NNBF wave function with a restricted low-rank rrr additive correction to the SPO times a neural-network generated determinant of an $r\ifmmode\times\else\texttimes\fi{}r$ matrix. Furthermore, we show that in NNBF wave functions, this $r\ifmmode\times\else\texttimes\fi{}r$ determinant can generically be removed when rrr is less than or equal to the number of fermions, at the cost of further complicating the additive SPO correction increasing its rank by rrr. We numerically and analytically compare additive SPO corrections generated by the product of two matrices with inner dimension rrr. We find that larger rrr wave functions span a larger space and give evidence that simpler and more direct updates to the SPO's tend to be more expressive and better energetically. These suggest the standard NNBF approach is preferred amongst other related choices. Finally, we uncover that the row selection used to select single-particle orbitals allows significant sign and amplitude modulation between nearby configurations and is partially responsible for the quality of NNBF and HFDS wave functions.