Challenges
Datasets
Workspaces
Papers
Discussions
Leaderboard
Log inSign up
Challenges
Datasets
Workspaces
Papers
Discussions
Leaderboard
Blog
Job Board
Q3AS

© 2026 Aqora Quantum S.A.S.

TermsPrivacyLegal Notice

IEEE High Performance Extreme Computing Conference

A Hybrid Classical-Quantum Model for QSAR-Based Biodegradability Prediction

Batuhan Hangun, Oguz Altun, Önder Eyecioğlu

Published Sep 15, 2025• 1 citation
Publisher

Abstract

Quantitative Structure-Activity Relationship (QSAR) analysis is a computational method that predicts a chemical’s properties, such as its biodegradability, from its molecular structure. It is a powerful, cost-effective alternative to traditional lab testing. While classical machine learning (ML) approaches like k-nearest neighbor (kNN) and support vector machines (SVM) have been successful in QSAR, complex problems remain a challenge. Quantum machine learning (QML), a subfield of quantum computing, has emerged to address problems that may be too complex for classical methods. This study proposes a hybrid classical-quantum model for a QSAR biodegradability classification task. Our model leverages a classical neural network (NN) for feature extraction and a quantum neural network (QNN) for classification. The hybrid model yielded promising results, achieving an accuracy of 87.96%, precision of 84.29%, recall of 79.21%, F1-Score of 81.61%, specificity of 91.85%, and an AUROC of 0.92. Compared to classical models with a similar number of trainable parameters, our hybrid approach achieved performance nearly comparable to state-of-the-art methods. These results suggest QML could become a strong alternative to classical ML in computational chemistry.

DOI
10.1109/hpec67600.2025.11196555

Related papers

Predicting toxicity by quantum machine learning

Teppei Suzuki, Michio Katouda

Abstract In recent years, parameterized quantum circuits have been regarded as machine learning models within the framework of the hybrid quantum–classical approach. Quantum machine learning (QML) has been applied to binary classification problems and unsupervised learning. However, practical quantum application to nonlinear regression tasks has received considerably less attention. Here, we develop QML models designed for predicting the toxicity of 221 phenols on the basis of quantitative structure activity relationship. The results suggest that our data encoding enhanced by quantum entanglement provided more expressive power than the previous ones, implying that quantum correlation could be beneficial for the feature map representation of classical data. Our QML models performed significantly better than the multiple linear regression method. Furthermore, our simulations indicate that the QML models were comparable to those obtained using radial basis function networks, while improving the generalization performance. The present study implies that QML could be an alternative approach for nonlinear regression tasks such as cheminformatics.

arXiv:2008.07715•Journal of Physics Communications•Dec 1, 2020•39 citations

Q2SAR: A Quantum Multiple Kernel Learning Approach for Drug Discovery

Alejandro Giraldo, Ruiz, Daniel, M. Caruso +2 more

Quantitative Structure-Activity Relationship (QSAR) modeling is a cornerstone of computational drug discovery. This research demonstrates the successful application of a Quantum Multiple Kernel Learning (QMKL) framework to enhance QSAR classification, showing a notable performance improvement over classical methods. We apply this methodology to a dataset for identifying DYRK1A kinase inhibitors. The workflow involves converting SMILES representations into numerical molecular descriptors, reducing dimensionality via Principal Component Analysis (PCA), and employing a Support Vector Machine (SVM) trained on an optimized combination of multiple quantum and classical kernels. By benchmarking the QMKL-SVM against a classical Gradient Boosting model, we show that the quantum-enhanced approach achieves a superior AUC score, highlighting its potential to provide a quantum advantage in challenging cheminformatics classification tasks.

arXiv:2506.14920•Jun 17, 2025•0 citations

Comparing Classical and Quantum Machine Learning Models for Breast Cancer Classification on the WDBC Dataset

Jovana Gluhovic

Breast cancer is a major health concern, and early detection can make a great difference in treatment and survival rates for breast cancer patients. Machine learning methods have noticeably improved prediction accuracy on high-dimensional medical datasets and have become widely used tools in medical diagnostics. The transition to a quantum computational framework has opened new directions in machine learning research. By using qubits instead of classical bits, quantum models may provide new ways to represent and process complex medical data. In medical diagnostics, this has led to a growing interest in whether quantum approaches can improve classification performance more effectively than classical methods. The purpose of this paper is to compare classical and quantum machine learning models on the task of breast cancer classification and to determine whether quantum models can achieve higher accuracy and faster prediction on a selected dataset. Alongside the main simulator-based experiment, a smaller experiment was performed on a real IBM quantum computer to demonstrate the practical execution of the same task under current hardware constraints. In the practical part of the study, the Wisconsin Diagnostic Breast Cancer (WDBC) dataset was used. This dataset consists of 569 samples with 30 numerical features extracted from digitized fine needle aspirate images and provides a reliable basis for evaluating model performance. A comparative analysis was conducted between classical and quantum machine learning models, including a support vector machine (SVM), an artificial neural network (ANN), a quantum support vector machine (QSVM), and a hybrid quantum-classical neural network (QNN). In the simulator-based experiment, both SVM and ANN achieved an accuracy of 0.956 with an F1-score of 0.965 on the test set, while QSVM reached an accuracy of 0.807 with an F1-score of 0.866 and the Hybrid QNN achieved 0.623 accuracy with an F1-score of 0.677. These quantum and hybrid models also required substantially longer training times than the classical baselines. A small hardware experiment on an IBM quantum device further illustrates both the practical feasibility and the current limitations of executing this classification task on noisy intermediate-scale quantum hardware.

American Journal of Computer Science and Technology•Aug 6, 2026•0 citations

Q 2 SAR: A Quantum Multiple Kernel Learning Approach for Drug Discovery

Alejandro Giraldo, Daniel Ruiz, M. Caruso +2 more

Quantitative Structure-Activity Relationship (QSAR) modeling is a cornerstone of computational drug discovery. This research demonstrates the successful application of a Quantum Multiple Kernel Learning (QMKL) framework to enhance QSAR classification, showing a notable performance improvement over classical methods. We apply this methodology to a dataset for identifying DYRK1A kinase inhibitors. The workflow involves converting SMILES representations into numerical molecular descriptors, reducing dimensionality via Principal Component Analysis (PCA), and employing a Support Vector Machine (SVM) trained on an optimized combination of multiple quantum and classical kernels. By benchmarking the QMKL-SVM against a classical Gradient Boosting model, we show that the quantumenhanced approach achieves a superior AUC score, highlighting its potential to provide a quantum advantage in challenging cheminformatics classification tasks.

IEEE CHILEAN Conference on Electrical, Electronics Engineering, Information and Communication Technologies (CHILECON)•Oct 28, 2025•0 citations

Classification Analysis of Transition Metal Compounds Using Quantum Machine Learning

Kurudi V Vedavyasa, Ashok Kumar

Abstract Quantum machine learning (QML) leverages the potential of machine learning (ML) to explore the subtle patterns in huge datasets of complex nature with quantum advantages. QML accelerates materials research with active screening of chemical space, identifying novel materials for practical applications, and classifying structurally diverse materials given their measured properties. This study analyzes the performance of three efficient quantum machine learning algorithms viz., variational quantum classifier (VQC), quantum support vector classifier (QSVC), and quantum neural networks (QNN) for distinguishing transition metal chalcogenides (TMCs) from transitional metal oxides (TMOs). By employing feature selection, classical machine learning achieves 100% accuracy whereas QML achieves the highest performance of 99% and 98% for test and train data respectively on QSVC. Further, to extend the QML models for structural and functional analysis of materials that cannot be inferred directly from the formula, stability analysis, and magnetic nature analysis on 1000 and 500 materials are performed, respectively. The stability analysis achieves 78% accuracy with QSVC and the magnetic nature analysis achieves 88% with QNN establishing the competence of QML models. This study proves that QML models are remarkable in materials classification and analysis which fuels the task of materials discovery in the future.

Advanced Quantum Technologies•Nov 27, 2024•8 citations

Quantum Machine Learning for Classification Tasks:Variational Quantum Classifiers and Quantum Neural Networks

Dr K N S Lakshmi, Bondalapu Sandhya, Nasari Durga Prasad +2 more

Quantum Machine Learning (QML) has emerged as a compelling research domain that unites quantum computing principles with classical learning theory to address computationally demanding classification problems.This paper investigates two principal QML architectures-Variational Quantum Classifiers (VQC) and Quantum Neural Networks (QNN)-within the context of binary classification.We present an end-to-end hybrid quantum-classical pipeline applied to the UCI Mushroom dataset, comprising 22 categorical attributes, and demonstrate that quantumenhanced models can achieve competitive classification performance under present-day hardware constraints.The pipeline integrates Quantum Random Access Code (QRAC) encoding for dimensionality reduction, ZZFeatureMapbased quantum feature mapping, RealAmplitudes parameterized ansatz, and classical optimizer-driven parameter updates using the COBYLA algorithm.The complete system is deployed through a Flask web interface and containerized with Docker for reproducibility.Experimental results on a quantum simulator indicate a classification accuracy of 87.4%, precision of 0.891, and recall of 0.863, establishing the practical viability of NISQ-era quantum classifiers for structured categorical data.The paper further analyzes convergence behavior, circuit depth effects, and comparative performance against classical baselines, providing insights into the strengths and limitations of current QML architectures for real-world classification deployment.

Journal of Science Engineering Technology and Management Sciences•Mar 1, 2026•0 citations
Quantitative Structure-Activity Relationship (QSAR) analysis is a computational method that predicts a chemical’s properties, such as its biodegradability, from its molecular structure. It is a powerful, cost-effective alternative to traditional lab testing. While classical machine learning (ML) approaches like k-nearest neighbor (kNN) and support vector machines (SVM) have been successful in QSAR, complex problems remain a challenge. Quantum machine learning (QML), a subfield of quantum computing, has emerged to address problems that may be too complex for classical methods. This study proposes a hybrid classical-quantum model for a QSAR biodegradability classification task. Our model leverages a classical neural network (NN) for feature extraction and a quantum neural network (QNN) for classification. The hybrid model yielded promising results, achieving an accuracy of 87.96%, precision of 84.29%, recall of 79.21%, F1-Score of 81.61%, specificity of 91.85%, and an AUROC of 0.92. Compared to classical models with a similar number of trainable parameters, our hybrid approach achieved performance nearly comparable to state-of-the-art methods. These results suggest QML could become a strong alternative to classical ML in computational chemistry.
Abstract In recent years, parameterized quantum circuits have been regarded as machine learning models within the framework of the hybrid quantum–classical approach. Quantum machine learning (QML) has been applied to binary classification problems and unsupervised learning. However, practical quantum application to nonlinear regression tasks has received considerably less attention. Here, we develop QML models designed for predicting the toxicity of 221 phenols on the basis of quantitative structure activity relationship. The results suggest that our data encoding enhanced by quantum entanglement provided more expressive power than the previous ones, implying that quantum correlation could be beneficial for the feature map representation of classical data. Our QML models performed significantly better than the multiple linear regression method. Furthermore, our simulations indicate that the QML models were comparable to those obtained using radial basis function networks, while improving the generalization performance. The present study implies that QML could be an alternative approach for nonlinear regression tasks such as cheminformatics.
Quantitative Structure-Activity Relationship (QSAR) modeling is a cornerstone of computational drug discovery. This research demonstrates the successful application of a Quantum Multiple Kernel Learning (QMKL) framework to enhance QSAR classification, showing a notable performance improvement over classical methods. We apply this methodology to a dataset for identifying DYRK1A kinase inhibitors. The workflow involves converting SMILES representations into numerical molecular descriptors, reducing dimensionality via Principal Component Analysis (PCA), and employing a Support Vector Machine (SVM) trained on an optimized combination of multiple quantum and classical kernels. By benchmarking the QMKL-SVM against a classical Gradient Boosting model, we show that the quantum-enhanced approach achieves a superior AUC score, highlighting its potential to provide a quantum advantage in challenging cheminformatics classification tasks.
Breast cancer is a major health concern, and early detection can make a great difference in treatment and survival rates for breast cancer patients. Machine learning methods have noticeably improved prediction accuracy on high-dimensional medical datasets and have become widely used tools in medical diagnostics. The transition to a quantum computational framework has opened new directions in machine learning research. By using qubits instead of classical bits, quantum models may provide new ways to represent and process complex medical data. In medical diagnostics, this has led to a growing interest in whether quantum approaches can improve classification performance more effectively than classical methods. The purpose of this paper is to compare classical and quantum machine learning models on the task of breast cancer classification and to determine whether quantum models can achieve higher accuracy and faster prediction on a selected dataset. Alongside the main simulator-based experiment, a smaller experiment was performed on a real IBM quantum computer to demonstrate the practical execution of the same task under current hardware constraints. In the practical part of the study, the Wisconsin Diagnostic Breast Cancer (WDBC) dataset was used. This dataset consists of 569 samples with 30 numerical features extracted from digitized fine needle aspirate images and provides a reliable basis for evaluating model performance. A comparative analysis was conducted between classical and quantum machine learning models, including a support vector machine (SVM), an artificial neural network (ANN), a quantum support vector machine (QSVM), and a hybrid quantum-classical neural network (QNN). In the simulator-based experiment, both SVM and ANN achieved an accuracy of 0.956 with an F1-score of 0.965 on the test set, while QSVM reached an accuracy of 0.807 with an F1-score of 0.866 and the Hybrid QNN achieved 0.623 accuracy with an F1-score of 0.677. These quantum and hybrid models also required substantially longer training times than the classical baselines. A small hardware experiment on an IBM quantum device further illustrates both the practical feasibility and the current limitations of executing this classification task on noisy intermediate-scale quantum hardware.
Quantitative Structure-Activity Relationship (QSAR) modeling is a cornerstone of computational drug discovery. This research demonstrates the successful application of a Quantum Multiple Kernel Learning (QMKL) framework to enhance QSAR classification, showing a notable performance improvement over classical methods. We apply this methodology to a dataset for identifying DYRK1A kinase inhibitors. The workflow involves converting SMILES representations into numerical molecular descriptors, reducing dimensionality via Principal Component Analysis (PCA), and employing a Support Vector Machine (SVM) trained on an optimized combination of multiple quantum and classical kernels. By benchmarking the QMKL-SVM against a classical Gradient Boosting model, we show that the quantumenhanced approach achieves a superior AUC score, highlighting its potential to provide a quantum advantage in challenging cheminformatics classification tasks.
Abstract Quantum machine learning (QML) leverages the potential of machine learning (ML) to explore the subtle patterns in huge datasets of complex nature with quantum advantages. QML accelerates materials research with active screening of chemical space, identifying novel materials for practical applications, and classifying structurally diverse materials given their measured properties. This study analyzes the performance of three efficient quantum machine learning algorithms viz., variational quantum classifier (VQC), quantum support vector classifier (QSVC), and quantum neural networks (QNN) for distinguishing transition metal chalcogenides (TMCs) from transitional metal oxides (TMOs). By employing feature selection, classical machine learning achieves 100% accuracy whereas QML achieves the highest performance of 99% and 98% for test and train data respectively on QSVC. Further, to extend the QML models for structural and functional analysis of materials that cannot be inferred directly from the formula, stability analysis, and magnetic nature analysis on 1000 and 500 materials are performed, respectively. The stability analysis achieves 78% accuracy with QSVC and the magnetic nature analysis achieves 88% with QNN establishing the competence of QML models. This study proves that QML models are remarkable in materials classification and analysis which fuels the task of materials discovery in the future.
Quantum Machine Learning (QML) has emerged as a compelling research domain that unites quantum computing principles with classical learning theory to address computationally demanding classification problems.This paper investigates two principal QML architectures-Variational Quantum Classifiers (VQC) and Quantum Neural Networks (QNN)-within the context of binary classification.We present an end-to-end hybrid quantum-classical pipeline applied to the UCI Mushroom dataset, comprising 22 categorical attributes, and demonstrate that quantumenhanced models can achieve competitive classification performance under present-day hardware constraints.The pipeline integrates Quantum Random Access Code (QRAC) encoding for dimensionality reduction, ZZFeatureMapbased quantum feature mapping, RealAmplitudes parameterized ansatz, and classical optimizer-driven parameter updates using the COBYLA algorithm.The complete system is deployed through a Flask web interface and containerized with Docker for reproducibility.Experimental results on a quantum simulator indicate a classification accuracy of 87.4%, precision of 0.891, and recall of 0.863, establishing the practical viability of NISQ-era quantum classifiers for structured categorical data.The paper further analyzes convergence behavior, circuit depth effects, and comparative performance against classical baselines, providing insights into the strengths and limitations of current QML architectures for real-world classification deployment.