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Martin Beseda

Publications and source records attributed to Martin Beseda.

17 recordsLinked to original sources

Optimization Landscape Geometry in VQE for Frustrated Quantum Spin Models

We benchmark eight classical optimizers for exact-statevector VQE calculations on a controlled hierarchy of frustrated spin models, ranging from a diagonal Ising glass to transverse-field Ising and anisotropic Heisenberg models. The benchmark includes local, stochastic-gradient, evolutionary, covariance-adaptation, and swarm-based optimization methods under matched function-evaluation budgets. To understand their performance beyond final energies, we characterize the underlying Hamiltonian--ansatz landscapes in terms of local minima, gradients, curvature, and ground-state reachability. We use simple variational circuits, from an $R_y$ product-state ansatz for the diagonal model to shallow $R_y$--CNOT hardware-efficient circuits for the noncommuting models, and study how increasing circuit depth changes their expressivity, reachability, and optimization geometry. We find that optimizer performance changes substantially across the model hierarchy and is closely connected to landscape structure, while the variational gap represents a separate source of error. These results show how classical optimization, variational expressivity, and landscape geometry jointly determine VQE performance for frustrated spin models.

quant-ph

A Semantic Framework for Reproducible Variational Quantum Algorithm Execution Records

Variational quantum algorithms are hybrid quantum-classical workflows whose results depend on many interacting choices, including the ansatz, Hamiltonian, optimizer, backend, shot count, noise model, mitigation method, random seed, stopping criteria, and software versions. In current practice, this information is often scattered across code, configuration files, logs, backend metadata, and paper descriptions, making executions difficult to reproduce, compare, debug, and reuse. This paper proposes an ontology-supported framework for representing Variational Quantum Algorithm (VQA) execution records as structured and machine-readable software engineering artifacts. The framework defines a Web Ontology Language (OWL) ontology for modeling the main entities involved in VQA experimentation, including algorithms, circuits, ansatzes, Hamiltonians, optimizers, backends, noise models, mitigation techniques, execution steps, software environments, measurement outcomes, and results. It further combines the ontology with Shapes Constraint Language (SHACL) constraints for validating completeness and consistency, and SPARQL Protocol and RDF Query Language (SPARQL) competency queries for retrieving reproducibility-relevant information. We demonstrate the approach using Variational Quantum Eigensolver (VQE) execution records, including a valid record and intentionally incomplete or inconsistent examples. The results show that the framework can represent complete VQA execution contexts, detect missing or malformed metadata, and support query-based inspection of information needed for reproducible quantum software experimentation.

quant-ph

Quantum Machine Learning for Colorectal Cancer Data: Anastomotic Leak Classification and Risk Factors

This study evaluates colorectal risk factors and compares classical models against Quantum Neural Networks (QNNs) for anastomotic leak prediction. Analyzing clinical data with 14\% leak prevalence, we tested ZZFeatureMap encodings with RealAmplitudes and EfficientSU2 ansatze under simulated noise. $F_\beta$-optimized quantum configurations yielded significantly higher sensitivity (83.3\%) than classical baselines (66.7\%). This demonstrates that quantum feature spaces better prioritize minority class identification, which is critical for low-prevalence clinical risk prediction. Our work explores various optimizers under noisy conditions, highlighting key trade-offs and future directions for hardware deployment.

cs.LG

A Longitudinal Analysis of the CEC Single-Objective Competitions (2010-2024) and Implications for Variational Quantum Optimization

This paper provides a historical analysis of the IEEE CEC Single Objective Optimization competition results (2010-2024). We analyze how benchmark functions shaped winning algorithms, identifying the 2014 introduction of dense rotation matrices as a key performance filter. This design choice introduced parameter non-separability, reduced effectiveness of coordinate-dependent methods (PSO, GA), and established the dominance of Differential Evolution variants capable of preserving the rotational invariance of their difference vectors, specifically L-SHADE. Post-2020 analysis reveals a shift towards high complexity hybrid optimizers that combine different mechanisms (e.g., Eigenvector Crossover, Societal Sharing, Reinforcement Learning) to maximize ranking stability. We conclude by identifying structural similarities between these modern benchmarks and Variational Quantum Algorithm landscapes, suggesting that evolved CEC solvers possess the specific adaptive capabilities required for quantum control.

quant-ph

Classical Optimization Strategies for Variational Quantum Algorithms: A Systematic Study of Noise Effects and Parameter Efficiency

This study systematically benchmarks classical optimization strategies for the Quantum Approximate Optimization Algorithm when applied to Generalized Mean-Variance Problems under near-term Noisy Intermediate-Scale Quantum conditions. We evaluate Dual Annealing, Constrained Optimization by Linear Approximation, and the Powell Method across noiseless, sampling noise, and two thermal noise models. Our Cost Function Landscape Analysis revealed that the Quantum Approximate Optimization Algorithm angle parameters $\gamma$ were largely inactive in the noiseless regime. This insight motivated a parameter-filtered optimization approach, in which we focused the search space exclusively on the active $\beta$ parameters. This filtering substantially improved parameter efficiency for fast optimizers like Constrained Optimization by Linear Approximation (reducing evaluations from 21 to 12 in the noiseless case) and enhanced robustness, demonstrating that leveraging structural insights is an effective architecture-aware noise mitigation strategy for Variational Quantum Algorithms.

quant-ph

From Classical to Hybrid: A Practical Framework for Quantum-Enhanced Learning

This work addresses the challenge of enabling practitioners without quantum expertise to transition from classical to hybrid quantum-classical machine learning workflows. We propose a three-stage framework: starting with a classical self-training model, then introducing a minimal hybrid quantum variant, and finally applying diagnostic feedback via QMetric to refine the hybrid architecture. In experiments on the Iris dataset, the refined hybrid model improved accuracy from 0.31 in the classical approach to 0.87 in the quantum approach. These results suggest that even modest quantum components, when guided by proper diagnostics, can enhance class separation and representation capacity in hybrid learning, offering a practical pathway for classical machine learning practitioners to leverage quantum-enhanced methods.

quant-ph

Reliable Optimization Under Noise in Quantum Variational Algorithms

The optimization of Variational Quantum Eigensolver is severely challenged by finite-shot sampling noise, which distorts the cost landscape, creates false variational minima, and induces statistical bias called winner's curse. We investigate this phenomenon by benchmarking eight classical optimizers spanning gradient-based, gradient-free, and metaheuristic methods on quantum chemistry Hamiltonians H$_2$, H$_4$ chain, LiH (in both full and active spaces) using the truncated Variational Hamiltonian Ansatz. We analyze difficulties of gradient-based methods (e.g., SLSQP, BFGS) in noisy regimes, where they diverge or stagnate. We show that the bias of estimator can be corrected by tracking the \textit{population mean}, rather than the biased best individual when using population based optimizer. Our findings, which are shown to generalize to hardware-efficient circuits and condensed matter models, identify adaptive metaheuristics (specifically CMA-ES and iL-SHADE) as the most effective and resilient strategies. We conclude by presenting a set of practical guidelines for reliable VQE optimization under noise, centering on the co-design of physically motivated ansatz and the use of adaptive optimizers.

quant-ph

Statistical Benchmarking of Optimization Methods for Variational Quantum Eigensolver under Quantum Noise

This work investigates the performance of numerical optimization algorithms applied to the State-Averaged Orbital-Optimized Variational Quantum Eigensolver for the H2 molecule under various quantum noise conditions. The goal is to assess the stability, accuracy, and computational efficiency of commonly used gradient-based, gradient-free, and global optimization strategies within the Noisy Intermediate-Scale Quantum regime. We systematically compare six representative optimizers, BFGS, SLSQP, Nelder-Mead, Powell, COBYLA, and iSOMA, under ideal, stochastic, and decoherence noise models, including phase damping, depolarizing, and thermal relaxation channels. Each optimizer was tested over multiple noise intensities and measurement settings to characterize convergence behavior and sensitivity to noise-induced landscape distortions. The results show that BFGS consistently achieves the most accurate energies with minimal evaluations, maintaining robustness even under moderate decoherence. COBYLA performs well for low-cost approximations, while SLSQP exhibits instability in noisy regimes. Global approaches such as iSOMA show potential but are computationally expensive. These findings provide practical guidance for selecting suitable optimizers in variational quantum simulations, highlighting the importance of noise-aware optimization strategies for reliable and efficient quantum chemistry computations on current hardware.

quant-ph

How an Equi-ensemble Description Systematically Outperforms the Weighted-ensemble Variational Quantum Eigensolver

Calculating excited states in chemistry is crucial to provide insight into photoinduced molecular behavior beyond the ground state, enabling innovations in spectroscopy, material sciences, and drug design. While several approaches have been developed to compute excited-state properties, finding the best ratio between computational cost and accuracy remains challenging. The advent of quantum computers brings new perspectives, with the development of quantum algorithms that promise an advantage over classical ones. Most of these new algorithms are inspired from previous classical ones, but with different pros and cons. In this Letter, we focus on the generalization of the variational principle for many-body excited-states that led to the ensemble variational quantum eigensolver (VQE). We compare the performance of two ensemble VQE approaches, the equi-ensemble and weighted-ensemble ones, and conclude that the equi-ensemble is the way to go.

quant-ph

On the Importance of Fundamental Properties in Quantum-Classical Machine Learning Models

We present a systematic study of how quantum circuit design, specifically the depth of the variational ansatz and the choice of quantum feature mapping, affects the performance of hybrid quantum-classical neural networks on a causal classification task. The architecture combines a convolutional neural network for classical feature extraction with a parameterized quantum circuit acting as the quantum layer. We evaluate multiple ansatz depths and nine different feature maps. Results show that increasing the number of ansatz repetitions improves generalization and training stability, though benefits tend to plateau beyond a certain depth. The choice of feature mapping is even more critical: only encodings with multi-axis Pauli rotations enable successful learning, while simpler maps lead to underfitting or loss of class separability. Principal Component Analysis and silhouette scores reveal how data distributions evolve across network stages. These findings offer practical guidance for designing quantum circuits in hybrid models. All source codes and evaluation tools are publicly available.

quant-ph

QMetric: Benchmarking Quantum Neural Networks Across Circuits, Features, and Training Dimensions

As hybrid quantum-classical models gain traction in machine learning, there is a growing need for tools that assess their effectiveness beyond raw accuracy. We present QMetric, a Python package offering a suite of interpretable metrics to evaluate quantum circuit expressibility, feature representations, and training dynamics. QMetric quantifies key aspects such as circuit fidelity, entanglement entropy, barren plateau risk, and training stability. The package integrates with Qiskit and PyTorch, and is demonstrated via a case study on binary MNIST classification comparing classical and quantum-enhanced models. Code, plots, and a reproducible environment are available on GitLab.

quant-ph

Benchmarking gate-based quantum devices via certification of qubit von Neumann measurements

We present an updated version of PyQBench, an open-source Python library designed for benchmarking gate-based quantum computers, with a focus on certifying qubit von Neumann measurements. This version extends PyQBench's capabilities by incorporating a certification scheme of quantum measurements that evaluates the accuracy on Noisy Intermediate-Scale Quantum devices, alongside its original functionality of von Neumann measurements' discrimination. PyQBench offers a user-friendly command-line interface and Python library integration, allowing users to implement custom measurement schemes and error models for more advanced benchmarking tasks. The new version is specifically designed to support IBM Q devices through integration with the Qiskit library, enabling seamless benchmarking on real quantum hardware. By providing flexible benchmarking tools, PyQBench addresses the critical need for reliable performance metrics in the NISQ era, contributing to the development of error mitigation techniques and the verification of quantum measurement fidelity. The source code is available on GitHub under an open-source license, encouraging community collaboration and further advancements in quantum hardware benchmarking.

quant-ph

A Kernel-Based Approach for Accurate Steady-State Detection in Performance Time Series

This paper addresses the challenge of accurately detecting the transition from the warmup phase to the steady state in performance metric time series, which is a critical step for effective benchmarking. The goal is to introduce a method that avoids premature or delayed detection, which can lead to inaccurate or inefficient performance analysis. The proposed approach adapts techniques from the chemical reactors domain, detecting steady states online through the combination of kernel-based step detection and statistical methods. By using a window-based approach, it provides detailed information and improves the accuracy of identifying phase transitions, even in noisy or irregular time series. Results show that the new approach reduces total error by 14.5% compared to the state-of-the-art method. It offers more reliable detection of the steady-state onset, delivering greater precision for benchmarking tasks. For users, the new approach enhances the accuracy and stability of performance benchmarking, efficiently handling diverse time series data. Its robustness and adaptability make it a valuable tool for real-world performance evaluation, ensuring consistent and reproducible results.

cs.PF

A Preliminary Investigation on the Usage of Quantum Approximate Optimization Algorithms for Test Case Selection

Regression testing is key in verifying that software works correctly after changes. However, running the entire regression test suite can be impractical and expensive, especially for large-scale systems. Test suite optimization methods are highly effective but often become infeasible due to their high computational demands. In previous work, Trovato et al. proposed SelectQA, an approach based on quantum annealing that outperforms the traditional state-of-the-art methods, i.e., Additional Greedy and DIV-GA, in efficiency. This work envisions the usage of Quantum Approximate Optimization Algorithms (QAOAs) for test case selection by proposing QAOA-TCS. QAOAs merge the potential of gate-based quantum machines with the optimization capabilities of the adiabatic evolution. To prove the effectiveness of QAOAs for test case selection, we preliminarily investigate QAOA-TCS leveraging an ideal environment simulation before evaluating it on real quantum machines. Our results show that QAOAs perform better than the baseline algorithms in effectiveness while being comparable to SelectQA in terms of efficiency. These results encourage us to continue our experimentation with noisy environment simulations and real quantum machines.

quant-ph

Transformation-free generation of a quasi-diabatic representation from the state-average orbital-optimized variational quantum eigensolver

In the present work, we examine how the recent quantum-computing algorithm known as the state-average orbital-optimized variational quantum eigensolver (SA-OO-VQE), viewed within the context of quantum chemistry as a type of multiconfiguration self-consistent field (MCSCF) electronic-structure approach, exhibits a propensity to produce an ab initio quasi-diabatic representation ``for free'' if considered as a least-transformed block-diagonalization procedure, as alluded to in our previous work [S. Yalouz et al., J. Chem. Theory Comput. 18 (2022) 776] and thoroughly assessed herein. To this end, we introduce intrinsic and residual descriptors of diabaticity and re-explore the definition and linear-algebra properties - as well as their consequences on the vibronic nonadiabatic couplings - of an optimal diabatic representation within this context, and how much one may deviate from it. Such considerations are illustrated numerically on the prototypical case of formaldimine, which presents a well-known conical intersection between its ground and first-excited singlet electronic states.

physics.chem-ph

Detecting quasi-degenerate ground states in topological models via variational quantum eigensolver

We study the exact ground states of the Su--Schrieffer--Heeger open chain and of the Kitaev open chain, using the Variational Quantum Eigensolver (VQE) algorithm. These models host symmetry-protected topological phases, characterized by edge modes with vanishing single-particle energy in the thermodynamic limit. The same fact prevents the standard VQE algorithm from converging to the correct ground state for finite chains, since it is quasi-degenerate in energy with other many-body states. Notably, this quasi-degeneracy cannot be removed by small perturbations, as in typical spin systems. We address this issue by imposing appropriate constraints on the VQE evolution and constructing appropriate variational circuits, to restrict the probed portion of the Hilbert space along the same evolution. These constraints stem from both general properties of the topological phases and of the studied Hamiltonians. In this way, the improved VQE algorithm achieves an accurate convergence to the exact ground states in each phase. The present approach promises large applicability, also to realistic systems with different topologies and/or not easily removable degeneracies, thanks to the very high fidelity achievable also on systems with a relatively high number of qubits.

quant-ph

State-Averaged Orbital-Optimized VQE: A quantum algorithm for the democratic description of ground and excited electronic states

The electronic structure problem is one of the main problems in modern theoretical chemistry. While there are many already-established methods both for the problem itself and its applications like semi-classical or quantum dynamics, it remains a computationally demanding task, effectively limiting the size of solved problems. Fortunately, it seems, that offloading some parts of the computation to Quantum Processing Units may offer significant speed-up, often referred to as quantum supremacy or quantum advantage. Together with the potential advantage, this approach simultaneously presents several problems, most notably naturally occurring quantum decoherence, hereafter denoted as quantum noise and lack of large-scale quantum computers, making it necessary to focus on Noisy-Intermediate Scale Quantum computers when developing algorithms aspiring to near-term applications. SA-OO-VQE package aims to answer both these problems with its hybrid quantum-classical conception based on a typical Variational Quantum Eigensolver approach, as only a part of the algorithm utilizes offload to QPUs and the rest is performed on a classical computer, thus partially avoiding both quantum noise and the lack of quantum bits. The SA-OO-VQE has the ability to treat degenerate (or quasi-degenerate) states on the same footing, thus avoiding known numerical optimization problems arising in state-specific approaches around avoided crossings or conical intersections.

quant-ph