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arXiv:2501.05666 · Advanced Quantum Technologies

Diffusion‐Enhanced Optimization of Variational Quantum Eigensolver for General Hamiltonians

Shikun Zhang, Zheng Qin, Yongyou Zhang, Yang Zhou, Rui Li, Chunxiao Du, Zhisong Xiao

Published Feb 1, 2026• 3 citations
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Abstract

ABSTRACT Variational quantum algorithms (VQAs) have emerged as a promising approach for achieving quantum advantage on current noisy intermediate‐scale quantum devices. However, their large‐scale applications are significantly hindered by optimization challenges, such as the barren plateau (BP) phenomenon, local minima, and numerous iteration demands. In this work, we leverage denoising diffusion models (DM) to address these difficulties. The DM is trained on a few data points in the Heisenberg model parameter space and then can be guided to generate high‐performance parameters for parameterized quantum circuits (PQCs) in variational quantum eigensolver (VQE) tasks for general Hamiltonians. Numerical experiments demonstrate that DM‐parameterized VQE can explore the ground‐state energies of Heisenberg models with parameters not included in the training dataset. Even when applied to previously unseen Hamiltonians, such as the Ising and Hubbard models, it can generate the appropriate initial state to achieve rapid convergence and mitigate the BP and local minima problems. More interestingly, we discover the possibility of parameter transferability and extrapolation among different quantum many‐body Hamiltonians.

DOI
10.1002/qute.202500766

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ABSTRACT Variational quantum algorithms (VQAs) have emerged as a promising approach for achieving quantum advantage on current noisy intermediate‐scale quantum devices. However, their large‐scale applications are significantly hindered by optimization challenges, such as the barren plateau (BP) phenomenon, local minima, and numerous iteration demands. In this work, we leverage denoising diffusion models (DM) to address these difficulties. The DM is trained on a few data points in the Heisenberg model parameter space and then can be guided to generate high‐performance parameters for parameterized quantum circuits (PQCs) in variational quantum eigensolver (VQE) tasks for general Hamiltonians. Numerical experiments demonstrate that DM‐parameterized VQE can explore the ground‐state energies of Heisenberg models with parameters not included in the training dataset. Even when applied to previously unseen Hamiltonians, such as the Ising and Hubbard models, it can generate the appropriate initial state to achieve rapid convergence and mitigate the BP and local minima problems. More interestingly, we discover the possibility of parameter transferability and extrapolation among different quantum many‐body Hamiltonians.
The variational quantum eigensolver (VQE) is a hybrid algorithm that has the potential to provide a quantum advantage in practical chemistry problems that are currently intractable on classical computers. VQE trains parameterized quantum circuits using a classical optimizer to approximate the eigenvalues and eigenstates of a given Hamiltonian. However, VQE faces challenges in task-specific design and machine-specific architecture, particularly when running on noisy quantum devices. This can have a negative impact on its trainability, accuracy, and efficiency, resulting in noisy quantum data. We propose variational denoising, an unsupervised learning method that employs a parameterized quantum neural network to improve the solution of VQE by learning from noisy VQE outputs. Our approach can significantly decrease energy estimation errors and increase fidelities with ground states compared to noisy input data for the H2 , LiH, and BeH2 molecular Hamiltonians and the transverse field Ising model. Surprisingly, it only requires noisy data for training. Variational denoising can be integrated into quantum hardware, increasing its versatility as an end-to-end quantum processing for quantum data. Published by the American Physical Society 2024
We introduce a general framework called neural-network- (NN) encoded variational quantum algorithms (VQAs), or NNVQA for short, to address the challenges of implementing VQAs on noisy intermediate-scale quantum (NISQ) computers. Specifically, NNVQA feeds input (such as parameters of a Hamiltonian) from a given problem to a neural network and uses its outputs to parameterize an ansatz circuit for the standard VQA. Combining the strengths of NN and parameterized quantum circuits, NNVQA can accelerate the training process of VQAs and handle a broad family of related problems with varying input parameters with the pretrained NN. To concretely illustrate the merits of NNVQA, we present results on a NN variational quantum eigensolver (VQE) for solving the ground state of parameterized XXZXXZXXZ spin models in one and two dimensions. Our results demonstrate that NNVQE is able to estimate the ground-state energies of parameterized Hamiltonians with high precision without fine tuning, and significantly reduce the overall training cost to estimate ground-state properties across the phases of the given Hamiltonian. We also employ an active learning strategy to further increase the training efficiency while maintaining prediction accuracy. These encouraging results demonstrate that NNVQAs offer an alternative hybrid quantum-classical paradigm to utilize NISQ resources for solving more realistic and challenging computational problems.
Abstract Variational quantum algorithms (VQAs) have emerged in recent years as a promise to obtain quantum advantage. These task-oriented algorithms work in a hybrid loop combining a quantum processor and classical optimization. Using a specific class of VQA named variational quantum eigensolvers (VQEs), we choose some parameterized quantum circuits to benchmark them at entanglement witnessing and entangled ground state detection for many-body systems described by Heisenberg Hamiltonian, varying the number of qubits and shots. Quantum circuits whose structure is inspired by the Hamiltonian interactions presented better results on cost function estimation than problem-agnostic circuits.
The variational quantum eigensolver (VQE) is a promising algorithm for demonstrating quantum advantage in the noisy intermediate-scale quantum (NISQ) era. However, optimizing VQE from random initial starting parameters is challenging due to a variety of issues including barren plateaus, optimization in the presence of noise, and slow convergence. While simulating quantum circuits classically is generically difficult, classical computing methods have been developed extensively, and powerful tools now exist to approximately simulate quantum circuits. This opens up various strategies that limit the amount of optimization that needs to be performed on quantum hardware. Here we present and benchmark an approach where we find good starting parameters for parameterized quantum circuits by classically simulating VQE by approximating the parameterized quantum circuit (PQC) as a matrix product state (MPS) with a limited bond dimension. Calling this approach the variational tensor network eigensolver (VTNE), we apply it to the 1D and 2D Fermi-Hubbard model with system sizes that use up to 32 qubits. We find that in 1D, VTNE can find parameters for PQC whose energy error is within 0.5% relative to the ground state. In 2D, the parameters that VTNE finds have significantly lower energy than their starting configurations, and we show that starting VQE from these parameters requires non-trivially fewer operations to come down to a given energy. The higher the bond dimension we use in VTNE, the less work needs to be done in VQE. By generating classically optimized parameters as the initialization for the quantum circuit one can alleviate many of the challenges that plague VQE on quantum computers.
Variational quantum algorithms (VQAs) are a modern family of quantum algorithms designed to solve optimization problems using a quantum computer. Typically VQAs rely on a feedback loop between the quantum device and a classical optimization algorithm. The appeal of VQAs lies in their versatility, resistance to noise, and ability to demonstrate some results even with circuits of small depth. We primarily focus on the algorithm called variational quantum eigensolver (VQE), which takes a qubit Hamiltonian and returns its approximate ground state. We first present our numerical findings regarding VQE applied to two spin models and a variant of the Hubbard model. Next, we briefly touch the topic of quantum machine learning by developing a quantum classifier to partition quantum data. We further study the phenomenon of vanishing derivatives in VQAs, also known as barren plateaus phenomenon. We derive a new lower bound on variance of the derivatives, which depends on the causal structure of the ansatz circuit and the individual terms entering the Pauli decomposition of the problem Hamiltonian. In the final chapter of the thesis, we present our results on bounding the fidelity of experimentally prepared Clifford states using their parent Hamiltonians.
Abstract Hybrid quantum-classical algorithms like the variational quantum eigensolver (VQE) show promise for quantum simulations on near-term quantum devices, but are often limited by complex objective functions and expensive optimization procedures. Here, we propose Flow-VQE, a generative framework leveraging conditional normalizing flows with parameterized quantum circuits to efficiently generate high-quality variational parameters. By embedding a generative model into the VQE optimization loop through preference-based training, Flow-VQE enables quantum gradient-free optimization and offers a systematic approach for parameter transfer, accelerating convergence across related problems through warm-started optimization. We compare Flow-VQE to a number of standard benchmarks through numerical simulations on molecular systems, including hydrogen chains, water, ammonia, and benzene. We find that Flow-VQE generally outperforms baseline optimization algorithms, achieving computational accuracy with fewer circuit evaluations (improvements range from modest to more than two orders of magnitude) and, when used to warm-start the optimization of new systems, accelerates subsequent fine-tuning by up to 50-fold compared with Hartree–Fock initialization. Therefore, we believe Flow-VQE can become a pragmatic and versatile paradigm for leveraging generative modeling to reduce the costs of variational quantum algorithms.