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arXiv:2606.04955 · ACM International Symposium on High-Performance Parallel and Distributed Computing (HPDC)

Expressibility, Noise, and Error Mitigation in VQE Ansatz Selection

Peter Annis, Abe Kassem, Evan Coleman

quant-phcs.ETSubmitted Jun 3, 2026• Announced Jun 4, 2026• 0 citations
arXivHTMLPDF

Abstract

The variational quantum eigensolver (VQE) is a promising algorithm for near-term quantum chemistry applications, but selecting optimal ansatz circuits remains challenging. Expressibility, a metric quantifying a circuit's ability to explore the Hilbert space, has been proposed as a guide for ansatz selection, but recent work showed it inconsistently predicts VQE performance under realistic noise for $H_2$. We extend this investigation to cover both $H_2$ and $H_3^+$ under four execution scenarios: ideal, noisy, and noisy with zero-noise extrapolation (ZNE) or probabilistic error cancellation (PEC). We find that error mitigation does not reliably restore expressibility's predictive power. ZNE reduces error for only 4 of 12 $H_2$ circuits and 4 of 6 $H_3^+$ circuits, while PEC actually increases error in 11 of 12 $H_2$ circuits and all 6 $H_3^+$ circuits. We reproduce and extend Saib et al.'s key finding that circuit rankings scramble under noise (Spearman $ρ\approx -0.1$ between ideal and noisy rankings), and identify a new result: ZNE largely preserves noisy rankings ($ρ= +0.80$ for $H_2$) while PEC actively reorders them ($ρ= -0.22$). Noisy expressibility, computed from density matrix simulations, strongly predicts unmitigated performance for $H_3^+$ (Pearson $r = +0.91$, $p = 0.01$), but this metric is computationally intractable at scale. We demonstrate that zero-cost circuit topology metrics such as two-qubit gate count provide comparable or superior predictive power for PEC degradation ($r = +0.96$ for $H_3^+$), while standard expressibility best predicts noisy and ZNE performance for $H_2$ ($r = +0.74$ and $r = +0.77$).

DOI
10.1145/3806645.3816157

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The variational quantum eigensolver (VQE) is a promising algorithm for near-term quantum chemistry applications, but selecting optimal ansatz circuits remains challenging. Expressibility, a metric quantifying a circuit's ability to explore the Hilbert space, has been proposed as a guide for ansatz selection, but recent work showed it inconsistently predicts VQE performance under realistic noise for H2H_2H2​. We extend this investigation to cover both H2H_2H2​ and H3+H_3^+H3+​ under four execution scenarios: ideal, noisy, and noisy with zero-noise extrapolation (ZNE) or probabilistic error cancellation (PEC). We find that error mitigation does not reliably restore expressibility's predictive power. ZNE reduces error for only 4 of 12 H2H_2H2​ circuits and 4 of 6 H3+H_3^+H3+​ circuits, while PEC actually increases error in 11 of 12 H2H_2H2​ circuits and all 6 H3+H_3^+H3+​ circuits. We reproduce and extend Saib et al.'s key finding that circuit rankings scramble under noise (Spearman ρ≈−0.1ρ\approx -0.1ρ≈−0.1 between ideal and noisy rankings), and identify a new result: ZNE largely preserves noisy rankings (ρ=+0.80ρ= +0.80ρ=+0.80 for H2H_2H2​) while PEC actively reorders them (ρ=−0.22ρ= -0.22ρ=−0.22). Noisy expressibility, computed from density matrix simulations, strongly predicts unmitigated performance for H3+H_3^+H3+​ (Pearson r=+0.91r = +0.91r=+0.91, p=0.01p = 0.01p=0.01), but this metric is computationally intractable at scale. We demonstrate that zero-cost circuit topology metrics such as two-qubit gate count provide comparable or superior predictive power for PEC degradation (r=+0.96r = +0.96r=+0.96 for H3+H_3^+H3+​), while standard expressibility best predicts noisy and ZNE performance for H2H_2H2​ (r=+0.74r = +0.74r=+0.74 and r=+0.77r = +0.77r=+0.77).
Variational quantum algorithms are suitable for use on noisy quantum systems. One of the most important use-cases is the quantum simulation of materials, using the variational quantum eigensolver (VQE). To optimize VQE performance, a suitable parameterized quantum circuit (ansatz) must be selected. We investigate a class of ansatze that incorporates knowledge of the quantum hardware, namely the hardware efficient ansatze. The performance of hardware efficient ansatze is affected differently by noise, and our goal is to study the effect of noise on evaluating which ansatz gives more accurate results in practice. First, we study the effect of noise on the different hardware efficient ansatze by benchmarking and ranking the performance of each ansatz family (i) on a chemistry application using VQE and (ii) by the recently established metric of "expressibility". The results demonstrate the ranking of optimal circuits does not remain constant in the presence of noise. Second, we evaluate the suitability of the expressibility measure in this context by performing a correlation study between expressibility and the performance of the same circuits on a chemistry application using VQE. Our simulations reveal a weak correlation and therefore demonstrate that expressibility is not an adequate measure to quantify the effectiveness of parameterized quantum circuits for quantum chemistry. Third, we evaluate the effect of different quantum device noise models on the ordering of which ansatz family is best. Interestingly, we see that to decide which ansatz is optimal for use, one needs to consider the specific hardware used even within the same family of quantum hardware.
Variational quantum circuits (VQCs) solving partial differential equations (PDEs) on near-term quantum hardware face a critical challenge: hardware noise degrades solution fidelity and disrupts convergence. We present a systematic study of three noise channels; depolarizing, amplitude damping, and bit-flip on VQCs constrained by PDE residual loss functions for the heat equation, Burgers' equation, and the Saint-Venant shallow water equations. We benchmark three error mitigation strategies: zero-noise extrapolation (ZNE) via Richardson polynomial fitting, probabilistic error cancellation (PEC), and measurement error mitigation through inverse confusion matrices. Our numerical experiments on 6-qubit, 4-layer circuits demonstrate that ZNE reduces absolute error by 82-96% at low noise (p = 0.001), with effectiveness degrading gracefully at higher noise strengths. We prove analytically and confirm numerically that physics-constrained circuits exhibit inherent noise resilience: at p = 0.01, constrained circuits maintain 25-47% higher fidelity than unconstrained counterparts, with the advantage scaling with PDE complexity. PEC provides near-exact correction at low gate counts but incurs exponential sampling overhead, rendering it impractical beyond ~60 gates at p >= 0.02. Error budget decomposition reveals that systematic errors dominate at all noise levels (43-58%), while the PDE residual component grows from ~10% to ~31% as noise increases, indicating that physics constraints absorb noise through structured gradient information. These results establish practical guidelines for deploying variational PDE solvers on NISQ hardware.
Variational quantum circuits (VQCs) are central to near-term quantum computing, yet their practical deployment is severely hindered by noise. While existing error mitigation methods, such as zero-noise extrapolation (ZNE), typically assume static noise, real noisy intermediate-scale quantum (NISQ) systems exhibit dynamic, time-varying noise that remains largely unaddressed. To overcome this critical gap, our work introduces a novel adaptive noise mitigation framework for VQCs that integrates ZNE with contextual multi-armed bandits (CMAB), enabling dynamic, context-aware selection of circuit-folding levels based on ansatz parameters (e.g., depth, parameter count) and the evolving noise environment. Unlike fixed-fold or heuristic ZNE, our approach uses online adaptation to improve the accuracy of ZNE and reduce redundant quantum circuit executions. Our extensive simulations and experiments on real quantum hardware reveal the following important properties: (i) deeper VQCs accumulate noise, degrading accuracy and increasing the number of quantum circuit executions; (ii) ZNE restores estimator fidelity when the folding level is chosen appropriately; and (iii) CMAB-guided folding cuts quantum circuit execution round trips by up to 40\%, bytes exchanged by up to 35\%, and end-to-end cost by up to 30\% under a 10~Mbps budget, with up to 6.9\% higher estimator fidelity (CIFAR-10, depth 3, noise band η=0.05η=0.05η=0.05), versus fixed-fold and grid-search ZNE. These results demonstrate substantial performance gains over existing noise mitigation methods, underscoring the effectiveness of our design in supporting robust noise mitigation for VQCs. The source code is also publicly released to support reproducibility.
Quantum noise poses a significant challenge for current near-term quantum computing. Quantum error mitigation (QEM) has therefore emerged as a key strategy, offering a practical and effective solution to reduce error impacts and enhance the performance of near-term variational quantum circuits (VQC). Given the lack of a comprehensive survey on this important topic in the literature, this article provides a dedicated overview of QEM, including both during and after the training of VQC. Specifically, during VQC training, we explore and discuss key QEM techniques such as optimal control and dynamical decoupling. For the post-processing stage of VQC, we will examine and discuss mitigation techniques such as zero-noise extrapolation (ZNE) and probabilistic error cancellation (PEC). For each of these QEM techniques, we will investigate the fundamentals, mitigation concepts, and recent advances. Subsequently, we also explore research toolboxes, including Mitiq and Qiskit Aer, as well as provide a case study that demonstrates contextual multi-armed bandit-guided ZNE. Finally, we discuss ongoing problems and future research initiatives, including ML-assisted mitigation and integration with error correction. This survey article aims to synthesize the state-of-the-art in QEM, offer organized insights across approaches, and propose potential paths towards error-resilient quantum computing.
Variational Quantum Eigensolvers (VQE) promise molecular ground-state energies on today's noisy intermediate-scale quantum (NISQ) processors, but device noise biases the estimated energy severely — under a device-calibrated noise model, the hydrogen molecule's energy error grows from 0.000 mHa (noiseless) to 303.6 mHa (noisy), roughly 190× the "chemical accuracy" threshold of 1.6 mHa that computational chemistry requires. Error-mitigation techniques repair such biases in software, but published results usually report each technique in isolation, making it impossible to know which mitigation to buy with a fixed shot budget. This work answers that question with a controlled comparison. Under identical circuits, noise profiles and shot budgets, I measure the bias and variance of four estimator stacks — raw sampling, twirled-readout extinction (TREX-style calibrated readout inversion), zero-noise extrapolation (ZNE), and ZNE+TREX — across independent random seeds. Three findings emerge. (1) ZNE is a bias–variance tradeoff, not a free lunch: a 7-point Richardson extrapolant reduces the deterministic bias 3200-fold (303.6 → 0.094 mHa) but amplifies statistical noise by a measured factor of up to 25× per run, while TREX removes readout bias with no variance penalty. (2) ZNE has a finite operating window in circuit depth: error recovery falls 99.97% → 99.1% → 95.5% as CX count grows 56 → 112 → 168, and is exhausted entirely for a 1616-CX lithium-hydride circuit at near-term error rates. (3) A noise-bias-tailored repetition code corrects the dominant error axis with logical error rates matching theory (3p², 10p³, 35p⁴ for distances 3, 5, 7) at strictly linear gate overhead (gates = 6d − 6). The results reframe mitigation selection as budget allocation on an empirically measured bias–variance frontier and provide open-source tooling to reproduce every number.
Abstract Variational quantum eigensolvers (VQEs) are leading candidates to demonstrate near-term quantum advantage. Here, we conduct density-matrix simulations of leading gate-based VQEs for a range of molecules. We numerically quantify their level of tolerable depolarizing gate-errors. We find that: (i) The best-performing VQEs require gate-error probabilities between 10−6 and 10−4 (10−4 and 10−2 with error mitigation) to predict, within chemical accuracy, ground-state energies of small molecules with 4 − 14 orbitals. (ii) ADAPT-VQEs that construct ansatz circuits iteratively outperform fixed-circuit VQEs. (iii) ADAPT-VQEs perform better with circuits constructed from gate-efficient rather than physically-motivated elements. (iv) The maximally-allowed gate-error probability, pc, for any VQE to achieve chemical accuracy decreases with the number NII of noisy two-qubit gates as pc∝∼NII−1{p}_{c}\mathop{\propto }\limits_{\displaystyle{ \sim }}{N}_{{{{\rm{II}}}}}^{-1}pc​∼∝​NII−1​ p c ∝ ~ N II − 1 . Additionally, pc decreases with system size, even with error mitigation, implying that larger molecules require even lower gate-errors. Thus, quantum advantage via gate-based VQEs is unlikely unless gate-error probabilities are decreased by orders of magnitude.