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arXiv:2403.17273 · Physical Review Research

Exact block encoding of imaginary time evolution with universal quantum neural networks

Ermal Rrapaj, Evan Rule

Published Mar 24, 2025• 5 citations
arXivHTMLPDF

Abstract

We develop a constructive approach to generate quantum neural networks capable of representing the exact thermal states of all many-body qubit Hamiltonians. The Trotter expansion of the imaginary time propagator is implemented through an exact block encoding by means of a unitary, restricted Boltzmann machine architecture. Marginalization over the hidden-layer neurons (auxiliary qubits) creates the nonunitary action on the visible layer. Then, we introduce a unitary deep Boltzmann machine architecture in which the hidden-layer qubits are allowed to couple laterally to other hidden qubits. We prove that this wave-function is closed under the action of the imaginary time propagator and, more generally, can represent the action of a universal set of quantum gate operations. We provide analytic expressions for the coefficients for both architectures, thus enabling exact network representations of thermal states without stochastic optimization of the network parameters. In the limit of large imaginary time, the yields the ground state of the system. The number of qubits grows linearly with the number of interactions and total imaginary time for a fixed interaction order. Both networks can be readily implemented on quantum hardware via midcircuit measurements of auxiliary qubits. If only one auxiliary qubit is measured and reset, the circuit depth scales linearly with imaginary time and number of interactions, while the width is constant. Alternatively, one can employ a number of auxiliary qubits linearly proportional to the number of interactions, and circuit depth grows linearly with imaginary time only. Every midcircuit measurement has a postselection success probability, and the overall success probability is equal to the product of the probabilities of the midcircuit measurements.

DOI
10.1103/physrevresearch.7.013306

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We develop a constructive approach to generate quantum neural networks capable of representing the exact thermal states of all many-body qubit Hamiltonians. The Trotter expansion of the imaginary time propagator is implemented through an exact block encoding by means of a unitary, restricted Boltzmann machine architecture. Marginalization over the hidden-layer neurons (auxiliary qubits) creates the nonunitary action on the visible layer. Then, we introduce a unitary deep Boltzmann machine architecture in which the hidden-layer qubits are allowed to couple laterally to other hidden qubits. We prove that this wave-function is closed under the action of the imaginary time propagator and, more generally, can represent the action of a universal set of quantum gate operations. We provide analytic expressions for the coefficients for both architectures, thus enabling exact network representations of thermal states without stochastic optimization of the network parameters. In the limit of large imaginary time, the yields the ground state of the system. The number of qubits grows linearly with the number of interactions and total imaginary time for a fixed interaction order. Both networks can be readily implemented on quantum hardware via midcircuit measurements of auxiliary qubits. If only one auxiliary qubit is measured and reset, the circuit depth scales linearly with imaginary time and number of interactions, while the width is constant. Alternatively, one can employ a number of auxiliary qubits linearly proportional to the number of interactions, and circuit depth grows linearly with imaginary time only. Every midcircuit measurement has a postselection success probability, and the overall success probability is equal to the product of the probabilities of the midcircuit measurements.
Abstract Obtaining accurate properties of many-body interacting quantum matter is a long-standing challenge in theoretical physics and chemistry, rooting into the complexity of the many-body wave-function. Classical representations of many-body states constitute a key tool for both analytical and numerical approaches to interacting quantum problems. Here, we introduce a technique to construct classical representations of many-body quantum systems based on artificial neural networks. Our constructions are based on the deep Boltzmann machine architecture, in which two layers of hidden neurons mediate quantum correlations. The approach reproduces the exact imaginary-time evolution for many-body lattice Hamiltonians, is completely deterministic, and yields networks with a polynomially-scaling number of neurons. We provide examples where physical properties of spin Hamiltonians can be efficiently obtained. Also, we show how systematic improvements upon existing restricted Boltzmann machines ansatze can be obtained. Our method is an alternative to the standard path integral and opens new routes in representing quantum many-body states.
Obtaining accurate properties of many-body interacting quantum matter is a long-standing challenge in theoretical physics and chemistry, rooting into the complexity of the many-body wave-function. Classical representations of many-body states constitute a key tool for both analytical and numerical approaches to interacting quantum problems. Here, we introduce a technique to construct classical representations of many-body quantum systems based on artificial neural networks. Our constructions are based on the deep Boltzmann machine architecture, in which two layers of hidden neurons mediate quantum correlations. The approach reproduces the exact imaginary-time evolution for many-body lattice Hamiltonians, is completely deterministic, and yields networks with a polynomially-scaling number of neurons. We provide examples where physical properties of spin Hamiltonians can be efficiently obtained. Also, we show how systematic improvements upon existing restricted Boltzmann machines ansatze can be obtained. Our method is an alternative to the standard path integral and opens new routes in representing quantum many-body states.
We develop two cutting-edge approaches to construct deep neural networks representing the purified finite-temperature states of quantum many-body systems. Both methods commonly aim to represent the Gibbs state by a highly expressive neural-network wave function, exemplifying the idea of purification. The first method is an entirely deterministic approach to generate deep Boltzmann machines representing the purified Gibbs state exactly. This strongly assures the remarkable flexibility of the ansatz which can fully exploit the quantum-to-classical mapping. The second method employs stochastic sampling to optimize the network parameters such that the imaginary time evolution is well approximated within the expressibility of neural networks. Numerical demonstrations for transverse-field Ising models and Heisenberg models show that our methods are powerful enough to investigate the finite-temperature properties of strongly correlated quantum many-body systems, even when the problematic effect of frustration is present.
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.
We propose an imaginary time equivalent of the well-established Pauli gadget primitive for Trotter-decomposed real time evolution, using mid-circuit measurements on a single ancilla qubit. Imaginary time evolution (ITE) is widely used for obtaining the ground state of a system on classical hardware, computing thermal averages, and as a component of quantum algorithms that perform non-unitary evolution. Near-term implementations on quantum hardware rely on heuristics, compromising their accuracy. As a result, there is growing interest in the development of more natively quantum algorithms. Since it is not possible to implement a non-unitary gate deterministically, we resort to the implementation of probabilistic imaginary time evolution (PITE) algorithms, which rely on a unitary quantum circuit to simulate a block encoding of the ITE operator - that is, they rely on successful ancillary measurements to evolve the system non-unitarily. Compared with previous PITE proposals, the suggested block encoding in this paper results in shorter circuits and is simpler to implement, requiring only a slight modification of the Pauli gadget primitive. This scheme was tested on the transverse Ising model and the fermionic Hubbard model and is demonstrated to converge to the ground state of the system.
The challenge posed by the many-body problem in quantum physics originates from the difficulty of describing the nontrivial correlations encoded in the many-body wave functions with high complexity. Quantum neural network provides a powerful tool to represent the large-scale wave function, which has aroused widespread concern in the quantum superiority era. A significant open problem is what exactly the representational power boundary of the single-layer quantum neural network is. In this paper, we design a 2-local Hamiltonian and then give a kind of Quantum Restricted Boltzmann Machine (QRBM, i.e. single-layer quantum neural network) based on it. The proposed QRBM has the following two salient features. (1) It is proved universal for implementing quantum computation tasks. (2) It can be efficiently implemented on the Noisy Intermediate-Scale Quantum (NISQ) devices. We successfully utilize the proposed QRBM to compute the wave functions for the notable cases of physical interest including the ground state as well as the Gibbs state (thermal state) of molecules on the superconducting quantum chip. The experimental results illustrate the proposed QRBM can compute the above wave functions with an acceptable error.