This study evaluates the performance of Quantum Support Vector Regression (QSVR) in predicting material properties using limited data. Experimental results show that the QSVR model consistently produces superior prediction accuracy compared to previous conventional regression models. This improvement is especially evident in the prediction accuracy for small and complex datasets, where QSVR can better capture non-linear patterns. The superiority of QSVR in processing data with a quantum approach provides great potential in developing predictive models in materials science and computational chemistry.
This study evaluates the performance of Quantum Support Vector Regression (QSVR) in predicting material properties using limited data. Experimental results show that the QSVR model consistently produces superior prediction accuracy compared to previous conventional regression models. This improvement is especially evident in the prediction accuracy for small and complex datasets, where QSVR can better capture non-linear patterns. The superiority of QSVR in processing data with a quantum approach provides great potential in developing predictive models in materials science and computational chemistry.
Corrosion is an issue that has a significant impact on the oil and gas industry, resulting in significant losses. This is worth investigating because corrosion contributes to a large part of the total annual costs of oil and gas production companies worldwide, and can cause serious problems for the environment that will impact society. The use of inhibitors is one way to prevent corrosion that is quite effective. This study is an experimental study that aims to implement machine learning (ML) on the efficiency of corrosion inhibitors. In this study, the use of the Quantum Support Vector Regression (QSVR) algorithm in the ML approach is used considering the increasingly developing quantum computing technology with the aim of producing better evaluation matrix values than the classical ML algorithm. From the experiments carried out, it was found that the QSVR algorithm with a combination of (TrainableFidelityQuantumKernel, ZZFeatureMap/ PauliFeatureMap, and linear entanglement) obtained better Root Mean Square Error (RMSE) and model training time with a value of 6,19 and 92 compared to other models in this experiment which can be considered in predicting the efficiency of corrosion inhibitors. The success of the research model can provide a new insights of the ability of quantum computer algorithms to increase the evaluation value of the matrix and the ability of ML to predict the efficiency of corrosion inhibitors, especially on a large industrial scale.
This study explores the development and evaluation of a Variational Quantum Algorithm (VQA) for predicting a drug as a corrosion inhibitor, highlighting its advantages over traditional regression models. The VQA leverages quantum-enhanced feature mapping and optimization techniques to capture complex, non-linear relationships within the data. Comparative analysis with AutoRegressive with exogenous inputs (ARX) and Gradient Boosting (GB) models demonstrate the superior performance of VQA across key metrics, including Root Mean Squared Error (RMSE), Mean Absolute Error (MAE), and Mean Absolute Deviation (MAD). The VQA achieved the lowest RMSE (4.40), MAE (3.33), and MAD (3.17) values, indicating enhanced predictive accuracy and stability. These results underscore the potential of quantum machine learning techniques in advancing predictive modeling capabilities, offering significant improvements in accuracy and consistency over classical methods. The findings suggest that VQA is a promising approach for applications requiring high precision and reliability, paving the way for broader adoption of quantum-enhanced models in material science and beyond.
Abstract Quantum machine learning is a rapidly growing field at the intersection of quantum computing and machine learning. In this work, we examine our quantum machine learning models, which are based on quantum support vector classification (QSVC) and quantum support vector regression (QSVR). We investigate these models using a quantum-circuit simulator, both with and without noise, as well as the IonQ Harmony quantum processor. For the QSVC tasks, we use a dataset containing fraudulent credit card transactions and image datasets (the MNIST and the Fashion-MNIST datasets); for the QSVR tasks, we use a financial dataset and a materials dataset. For the classification tasks, the performance of our QSVC models using 4 qubits of the trapped-ion quantum computer was comparable to that obtained from noiseless quantum-circuit simulations. The result is consistent with the analysis of our device-noise simulations with varying qubit-gate error rates. For the regression tasks, applying a low-rank approximation to the noisy quantum kernel, in combination with hyperparameter tuning in ε-SVR, improved the performance of the QSVR models on the near-term quantum device. Our results suggest that the quantum kernel, as described by our shallow quantum circuit, can be effectively used for both QSVC and QSVR tasks, indicating its resistance to noise and its adaptability to various datasets.
Quantum Support Vector Regression (QSVR) has emerged as one of the most promising quantum machine learning algorithms for nonlinear regression on Noisy Intermediate-Scale Quantum (NISQ) devices. However, despite numerous simulation-based studies, experimental evaluations on physical quantum hardware remain relatively scarce. This work presents a comparative analysis of three regression approaches: classical Support Vector Regression (SVR) with a Radial Basis Function (RBF) kernel, classical SVR utilizing precomputed quantum kernels, and the native QSVR implementation available in the qiskit-machine-learning framework. Experiments were conducted on three benchmark regression datasets using three execution environments: a noiseless Qiskit Aer simulator, the IQM Adonis hardware-aware simulator, and the physical 5-qubit IQM Spark superconducting quantum computer (Odra 5) located at Wrocław University of Science and Technology. Multiple quantum feature maps and circuit depths were investigated, while model hyperparameters were optimized using grid search. The obtained results demonstrate that QSVR can be successfully executed on contemporary superconducting quantum hardware and, for selected datasets, achieves prediction accuracy comparable to or exceeding that of a classical RBF-based SVR. The experiments further reveal the significant influence of quantum hardware noise, feature map selection, and circuit depth on regression quality. Moreover, the implementation based on precomputed quantum kernels generally exhibits greater robustness on physical hardware than the native QSVR implementation. The presented benchmark provides an experimental assessment of QSVR under realistic execution conditions and contributes to the ongoing evaluation of quantum machine learning algorithms on current NISQ-era quantum computers.
Layering two-dimensional (2D) materials into van der Waals bilayers provides an effective method to achieve innovative quantum states and tunable electronic properties. Exploring the extensive configurational space resulting from various layer combinations, twist angles, and stacking patterns presents a significant computing challenge. As the volume of accessible datasets expands, training machine learning models on conventional hardware may ultimately become excessively expensive, prompting the advancement of quantum machine learning (QML) methodologies for materials discovery. This study presents a quantum-enhanced machine learning framework for predicting the bandgaps of van der Waals bilayers utilizing quantum simulators. We start with conventional feature selection to ascertain the most important descriptors affecting electronic properties. The properties are subsequently encoded into quantum states utilizing parameterized quantum circuits. We evaluated three quantum feature maps, namely ZFeatureMap, ZZFeatureMap, and PauliFeatureMap, and observed task-dependent performance. For the classification task, ZFeatureMap with two repetitions gave the strongest quantum-classifier performance, whereas for Quantum Support Vector Regressor (QSVR) bandgap regression, PauliFeatureMap with one repetition achieved the lowest average root-mean-square error (RMSE). These results indicate that feature-map choice should be optimized separately for classification and regression rather than being interpreted as the universal superiority of a single feature map. Using these feature-map comparisons, we employ a QSVR and a variational quantum regressor to predict the bandgaps of 1850 semiconducting vdW bilayers, illustrating that QML may attain significant predictive accuracy despite limited training data. Overall, the results demonstrate the feasibility of a simulator-based QML workflow for materials-property prediction. The quantum classifiers are competitive with the classical support vector classifier (SVC) baseline for zero-gap/non-zero-gap classification, whereas the classical Support Vector Regression (SVR) achieves the lowest RMSE in the regression task. Therefore, the present study should be interpreted as an exploratory benchmark of hybrid classical-quantum models for van der Waals (vdW) bilayers rather than as evidence of a definitive quantum performance advantage.
This study examines the potential of quantum machine learning (QML) to predict the corrosion inhibition capacity of expired pharmaceutical compounds. The investigation employs a QSPR model, using features generated from density functional theory (DFT) calculations as input. At the same time, corrosion inhibition efficiency (CIE) values obtained from experimental data serve as the target output. The VQC model demonstrates varied performance across evaluation metrics, especially with encoding and ansatz design. The model achieves fine scores in evaluation metrics, with root mean square error (RMSE) of 6.15, mean absolute error (MAE) of 5.63, and mean absolute deviation (MAD) of 5.50. The research underscores the significance of larger datasets for enhancing predictive accuracy and points to QML's potential in exploring anti-corrosion materials. Although there are some limitations, this study provides a foundational framework for using QML to predict anti-corrosive properties.