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XGBoost performance in predicting corrosion inhibition efficiency of Benzimidazole Compounds Diah Rahayu Ningtias; Muhamad Akrom
Journal of Multiscale Materials Informatics Vol. 1 No. 2 (2024): October
Publisher : Universitas Dian Nuswantoro

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.62411/jimat.v1i2.11021

Abstract

In this study, we compare the performance of the XGBoost model with a Support Vector Machine (SVM) model from the literature in predicting a given task. Performance metrics such as the coefficient of determination (R2), root mean squared error (RMSE), and mean absolute error (MAE) were utilized to evaluate and compare the models. The XGBoost model achieved an R² of 0.99, an RMSE of 2.54, and an MAE of 1.96, significantly outperforming the SVM model, which recorded an R² of 0.96 and an RMSE of 6.79. The scatter plot for the XGBoost model further illustrated its superior performance, showing a tight clustering of points around the ideal line (y = x), indicating high accuracy and low prediction errors. These findings suggest that the XGBoost model is highly effective for the given prediction task, likely due to its ability to capture complex patterns and interactions within the data.
Variational quantum algorithm for forecasting drugs for corrosion inhibitor Muhammad Reesa Rosyid; Muhamad Akrom
Journal of Multiscale Materials Informatics Vol. 1 No. 2 (2024): October
Publisher : Universitas Dian Nuswantoro

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.62411/jimat.v1i2.11425

Abstract

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.
Quantum support vector regression for predicting corrosion inhibition of drugs Akbar Priyo Santosa; Muhamad Akrom
Journal of Multiscale Materials Informatics Vol. 1 No. 2 (2024): October
Publisher : Universitas Dian Nuswantoro

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.62411/jimat.v1i2.11427

Abstract

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.
Comparative Study of Classical, Quantum, and Hybrid Stacking Models for Predicting Corrosion Inhibition Efficiency Using QSAR Descriptors Wise Herowati; Muhamad Akrom
Journal of Multiscale Materials Informatics Vol. 2 No. 1 (2025): April
Publisher : Universitas Dian Nuswantoro

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.62411/jimat.v2i1.12217

Abstract

This study investigates the performance of classical, quantum, and hybrid classical-quantum stacking models in predicting Corrosion Inhibition Efficiency (IE%) using 14 QSAR descriptors. The hybrid model combines a Gradient Boosting Regressor (GBR) and a Quantum Support Vector Regressor (QSVR) through a meta-learner (Ridge Regression). Results show a significant improvement over traditional models. The hybrid stacking model achieved an R² of 0.834, an MSE of 8.123, an MAE of 2.371, and an RMSE of 2.850, outperforming both individual classical and quantum models. These results confirm the strength of hybrid models in capturing both complex nonlinear and quantum-interaction patterns in QSAR-based molecular prediction.
Towards intelligent post-quantum security: a machine learning approach to FrodoKEM, Falcon, and SIKE Muhamad Akrom; De Rosal Ignatius Moses Setiadi
Journal of Multiscale Materials Informatics Vol. 2 No. 1 (2025): April
Publisher : Universitas Dian Nuswantoro

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.62411/jimat.v2i1.12865

Abstract

The rapid advancement of quantum computing poses a substantial threat to classical cryptographic systems, accelerating the global shift toward post-quantum cryptography (PQC). Despite their theoretical robustness, practical deployment of PQC algorithms remains hindered by challenges such as computational overhead, side-channel vulnerabilities, and poor adaptability to dynamic environments. This study integrates machine learning (ML) techniques to enhance three representative PQC algorithms: FrodoKEM, Falcon, and Supersingular Isogeny Key Encapsulation (SIKE). ML is employed for four key purposes: performance optimization through Bayesian and evolutionary parameter tuning; real-time side-channel leakage detection using deep learning models; dynamic algorithm switching based on runtime conditions using reinforcement learning; and cryptographic forensics through anomaly detection on vulnerable implementations. Experimental results demonstrate up to 23.6% reduction in key generation time, over 96% accuracy in side-channel detection, and significant gains in adaptability and leakage resilience. ML models also identified predictive patterns of cryptographic fragility in the now-broken SIKE protocol. These findings confirm that machine learning augments performance and security and enables intelligent and adaptive cryptographic infrastructures for the post-quantum era.
Synergizing Quantum Computing and Machine Learning: A Pathway Toward Quantum-Enhanced Intelligence Gustina Alfa Trisnapradika; Muhamad Akrom
Journal of Multiscale Materials Informatics Vol. 2 No. 1 (2025): April
Publisher : Universitas Dian Nuswantoro

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.62411/jimat.v2i1.12947

Abstract

The convergence of quantum computing and artificial intelligence has introduced a new paradigm in computational science known as Quantum Artificial Intelligence (QAI). By leveraging quantum mechanical principles such as superposition, entanglement, and quantum parallelism, QAI aims to overcome the limitations of classical machine learning, particularly in handling high-dimensional data, complex optimization, and scalability issues. This paper presents a comprehensive review of foundational concepts in both classical machine learning and quantum computing, followed by an in-depth discussion of emerging quantum algorithms tailored for AI applications, such as quantum neural networks, quantum support vector machines, and variational quantum classifiers. We explore the practical implications of these approaches across key sectors, including healthcare, finance, cybersecurity, and logistics. Furthermore, we identify critical challenges related to hardware limitations, algorithmic stability, data encoding, and ethical considerations. Finally, we outline research directions necessary to advance the field, highlighting the transformative potential of QAI in shaping the next generation of intelligent technologies
Layerwise Quantum Training: A Progressive Strategy for Mitigating Barren Plateaus in Quantum Neural Networks Harun Al Azies; Muhamad Akrom
Journal of Multiscale Materials Informatics Vol. 2 No. 1 (2025): April
Publisher : Universitas Dian Nuswantoro

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.62411/jimat.v2i1.12948

Abstract

Barren plateaus (BP) remain a core challenge in training quantum neural networks (QNN), where gradient vanishing hinders convergence. This paper proposes a layerwise quantum training (LQT) strategy, which trains parameterized quantum circuits (PQC) incrementally by optimizing each layer separately. Our approach avoids deep circuit initialization by gradually constructing the QNN. Experimental results demonstrate that LQT mitigates the onset of barren plateaus and enhances convergence rates compared to conventional and residual-based QNN, rendering it a scalable alternative for Noisy Intermediate-Scale Quantum (NISQ)-era quantum devices.
Tree Tensor Network Quantum-Classical Hybrid Neural Architecture for Efficient Data Classification Novianto Nur Hidayat; Muhamad Akrom
Journal of Multiscale Materials Informatics Vol. 2 No. 1 (2025): April
Publisher : Universitas Dian Nuswantoro

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.62411/jimat.v2i1.12949

Abstract

We introduce the Tree Tensor Network-enhanced Quantum-Classical Neural Network (TTN-QNet), a hybrid architecture that leverages the hierarchical structure of Tree Tensor Networks for efficient parameter representation and Variational Quantum Circuits (VQC) for expressive modeling. Unlike Tensor Ring Networks, TTNs reduce parameter redundancy through a tree-based topology, enabling scalable and interpretable computation. The proposed TTN-QNet is evaluated on the Iris, MNIST, and CIFAR-10 datasets, achieving classification accuracies of 93.2%, 85.24%, and 81.67%, respectively, on binary classification tasks. TTN-QNet demonstrates rapid convergence and robustness against barren plateaus, offering a promising direction for deep quantum learning.
Evaluating Gate-Based Quantum Machine Learning Models on Quantum Chemistry Datasets Wahyu Aji Eko Prabowo; Muhamad Akrom
Journal of Multiscale Materials Informatics Vol. 2 No. 1 (2025): April
Publisher : Universitas Dian Nuswantoro

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.62411/jimat.v2i1.12950

Abstract

This study evaluates gate-based quantum machine learning (QML) models, including the Variational Quantum Classifier (VQC) and Quantum k-Nearest Neighbors (QkNN), on the QM9 quantum chemistry dataset for binary classification of molecular electronic properties. Using IBM Qiskit, both models were tested on simulators and real quantum hardware. Classical models (LightGBM, SVM, MLP) served as benchmarks. Results show classical models outperform quantum ones, with LightGBM achieving the highest AUC-ROC (0.901). However, VQC on simulators achieved a competitive AUC of 0.781, and real hardware still yielded performance above that of chance. Despite hardware constraints, quantum models demonstrated learning capability. The findings support hybrid quantum-classical systems as a promising near-term approach while quantum hardware continues to evolve
Quantum Neural Network in Architectures, Learning Mechanisms, and Emerging Applications Across Domains: A Review Muhamad Akrom
Journal of Multiscale Materials Informatics Vol. 2 No. 2 (2025): Oktober
Publisher : Universitas Dian Nuswantoro

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.62411/jimat.v2i2.14929

Abstract

Quantum Neural Networks (QNNs) represent a novel computational paradigm that merges the principles of quantum computing with the architecture of artificial neural networks. Through the quantum phenomena of superposition, entanglement, and interference, QNNs enable parallel computation in high-dimensional Hilbert spaces, offering the potential to surpass the representational limits of classical models. This review provides a comprehensive overview of the theoretical foundations and architectures of QNNs, including Quantum Perceptrons, Variational Quantum Circuits (VQCs), Quantum Convolutional Neural Networks (QCNNs), and Quantum Recurrent Neural Networks (QRNNs). Furthermore, it discusses hybrid quantum–classical training mechanisms and key challenges such as barren plateaus, decoherence, and sampling complexity. The review also highlights recent applications of QNNs in medical diagnostics, materials science, and financial forecasting, demonstrating their potential to accelerate computation and improve predictive accuracy. Finally, future research directions are discussed in relation to computational efficiency, model interpretability, and integration with next-generation quantum hardware.