Journal Description
Computation
Computation
is a peer-reviewed journal of computational science and engineering published monthly online by MDPI.
- Open Access— free for readers, with article processing charges (APC) paid by authors or their institutions.
- High Visibility: indexed within Scopus, ESCI (Web of Science), CAPlus / SciFinder, Inspec, dblp, and other databases.
- Journal Rank: JCR - Q2 (Mathematics, Interdisciplinary Applications) / CiteScore - Q1 (Applied Mathematics)
- Rapid Publication: manuscripts are peer-reviewed and a first decision is provided to authors approximately 16.7 days after submission; acceptance to publication is undertaken in 5.6 days (median values for papers published in this journal in the first half of 2025).
- Recognition of Reviewers: reviewers who provide timely, thorough peer-review reports receive vouchers entitling them to a discount on the APC of their next publication in any MDPI journal, in appreciation of the work done.
Impact Factor:
1.9 (2024);
5-Year Impact Factor:
1.9 (2024)
Latest Articles
A Hybrid Quantum–Classical Architecture with Data Re-Uploading and Genetic Algorithm Optimization for Enhanced Image Classification
Computation 2025, 13(8), 185; https://doi.org/10.3390/computation13080185 (registering DOI) - 1 Aug 2025
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Quantum machine learning (QML) has emerged as a promising approach for enhancing image classification by exploiting quantum computational principles such as superposition and entanglement. However, practical applications on complex datasets like CIFAR-100 remain limited due to the low expressivity of shallow circuits and
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Quantum machine learning (QML) has emerged as a promising approach for enhancing image classification by exploiting quantum computational principles such as superposition and entanglement. However, practical applications on complex datasets like CIFAR-100 remain limited due to the low expressivity of shallow circuits and challenges in circuit optimization. In this study, we propose HQCNN–REGA—a novel hybrid quantum–classical convolutional neural network architecture that integrates data re-uploading and genetic algorithm optimization for improved performance. The data re-uploading mechanism allows classical inputs to be encoded multiple times into quantum states, enhancing the model’s capacity to learn complex visual features. In parallel, a genetic algorithm is employed to evolve the quantum circuit architecture by optimizing gate sequences, entanglement patterns, and layer configurations. This combination enables automatic discovery of efficient parameterized quantum circuits without manual tuning. Experiments on the MNIST and CIFAR-100 datasets demonstrate state-of-the-art performance for quantum models, with HQCNN–REGA outperforming existing quantum neural networks and approaching the accuracy of advanced classical architectures. In particular, we compare our model with classical convolutional baselines such as ResNet-18 to validate its effectiveness in real-world image classification tasks. Our results demonstrate the feasibility of scalable, high-performing quantum–classical systems and offer a viable path toward practical deployment of QML in computer vision applications, especially on noisy intermediate-scale quantum (NISQ) hardware.
Full article
Open AccessArticle
Effect of Monomer Mixture Composition on TiCl4-Al(i-C4H9)3 Catalytic System Activity in Butadiene–Isoprene Copolymerization: A Theoretical Study
by
Konstantin A. Tereshchenko, Rustem T. Ismagilov, Nikolai V. Ulitin, Yana L. Lyulinskaya and Alexander S. Novikov
Computation 2025, 13(8), 184; https://doi.org/10.3390/computation13080184 (registering DOI) - 1 Aug 2025
Abstract
Divinylisoprene rubber, a copolymer of butadiene and isoprene, is used as raw material for rubber technical products, combining isoprene rubber’s elasticity and butadiene rubber’s wear resistance. These properties depend quantitatively on the copolymer composition, which depends on the kinetics of its synthesis. This
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Divinylisoprene rubber, a copolymer of butadiene and isoprene, is used as raw material for rubber technical products, combining isoprene rubber’s elasticity and butadiene rubber’s wear resistance. These properties depend quantitatively on the copolymer composition, which depends on the kinetics of its synthesis. This work aims to theoretically describe how the monomer mixture composition in the butadiene–isoprene copolymerization affects the activity of the TiCl4–Al(i-C4H9)3 catalytic system (expressed by active sites concentration) via kinetic modeling. This enables development of a reliable kinetic model for divinylisoprene rubber synthesis, predicting reaction rate, molecular weight, and composition, applicable to reactor design and process intensification. Active sites concentrations were calculated from experimental copolymerization rates and known chain propagation constants for various monomer compositions. Kinetic equations for active sites formation were based on mass-action law and Langmuir monomolecular adsorption theory. An analytical equation relating active sites concentration to monomer composition was derived, analyzed, and optimized with experimental data. The results show that monomer composition’s influence on active sites concentration is well described by a two-step kinetic model (physical adsorption followed by Ti–C bond formation), accounting for competitive adsorption: isoprene adsorbs more readily, while butadiene forms more stable active sites.
Full article
(This article belongs to the Special Issue Feature Papers in Computational Chemistry)
Open AccessArticle
Research on the Branch Road Traffic Flow Estimation and Main Road Traffic Flow Monitoring Optimization Problem
by
Bingxian Wang and Sunxiang Zhu
Computation 2025, 13(8), 183; https://doi.org/10.3390/computation13080183 (registering DOI) - 1 Aug 2025
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Main roads are usually equipped with traffic flow monitoring devices in the road network to record the traffic flow data of the main roads in real time. Three complex scenarios, i.e., Y-junctions, multi-lane merging, and signalized intersections, are considered in this paper by
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Main roads are usually equipped with traffic flow monitoring devices in the road network to record the traffic flow data of the main roads in real time. Three complex scenarios, i.e., Y-junctions, multi-lane merging, and signalized intersections, are considered in this paper by developing a novel modeling system that leverages only historical main-road data to reconstruct branch-road volumes and identify pivotal time points where instantaneous observations enable robust inference of period-aggregate traffic volumes. Four mathematical models (I–IV) are built using the data given in appendix, with performance quantified via error metrics (RMSE, MAE, MAPE) and stability indices (perturbation sensitivity index, structure similarity score). Finally, the significant traffic flow change points are further identified by the PELT algorithm.
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Open AccessArticle
A New Type of High-Order Mapped Unequal-Sized WENO Scheme for Nonlinear Degenerate Parabolic Equations
by
Zhengwei Hou and Liang Li
Computation 2025, 13(8), 182; https://doi.org/10.3390/computation13080182 (registering DOI) - 1 Aug 2025
Abstract
In this paper, we propose the MUSWENO scheme, a novel mapped weighted essentially
non-oscillatory (WENO) method that employs unequal-sized stencils, for solving nonlinear
degenerate parabolic equations. The new mapping function and nonlinear weights are
proposed to reduce the difference between the linear weights [...] Read more.
non-oscillatory (WENO) method that employs unequal-sized stencils, for solving nonlinear
degenerate parabolic equations. The new mapping function and nonlinear weights are
proposed to reduce the difference between the linear weights [...] Read more.
In this paper, we propose the MUSWENO scheme, a novel mapped weighted essentially
non-oscillatory (WENO) method that employs unequal-sized stencils, for solving nonlinear
degenerate parabolic equations. The new mapping function and nonlinear weights are
proposed to reduce the difference between the linear weights and nonlinear weights.
Smaller numerical errors and fifth-order accuracy are obtained. Compared with traditional
WENO schemes, this new scheme offers the advantage that linear weights can be any
positive numbers on the condition that their summation is one, eliminating the need to
handle cases with negative linear weights. Another advantage is that we can reconstruct a
polynomial over the large stencil, while many classical high-order WENO reconstructions
only reconstruct the values at the boundary points or discrete quadrature points. Extensive
examples have verified the good representations of this scheme. Full article
non-oscillatory (WENO) method that employs unequal-sized stencils, for solving nonlinear
degenerate parabolic equations. The new mapping function and nonlinear weights are
proposed to reduce the difference between the linear weights and nonlinear weights.
Smaller numerical errors and fifth-order accuracy are obtained. Compared with traditional
WENO schemes, this new scheme offers the advantage that linear weights can be any
positive numbers on the condition that their summation is one, eliminating the need to
handle cases with negative linear weights. Another advantage is that we can reconstruct a
polynomial over the large stencil, while many classical high-order WENO reconstructions
only reconstruct the values at the boundary points or discrete quadrature points. Extensive
examples have verified the good representations of this scheme. Full article
Open AccessArticle
Organization of the Optimal Shift Start in an Automotive Environment
by
Gábor Lakatos, Bence Zoltán Vámos, István Aupek and Mátyás Andó
Computation 2025, 13(8), 181; https://doi.org/10.3390/computation13080181 (registering DOI) - 1 Aug 2025
Abstract
Shift organizations in automotive manufacturing often rely on manual task allocation, resulting in inefficiencies, human error, and increased workload for supervisors. This research introduces an automated solution using the Kuhn-Munkres algorithm, integrated with the Moodle learning management system, to optimize task assignments based
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Shift organizations in automotive manufacturing often rely on manual task allocation, resulting in inefficiencies, human error, and increased workload for supervisors. This research introduces an automated solution using the Kuhn-Munkres algorithm, integrated with the Moodle learning management system, to optimize task assignments based on operator qualifications and task complexity. Simulations conducted with real industrial data demonstrate that the proposed method meets operational requirements, both logically and mathematically. The system improves the start of shifts by assigning simpler tasks initially, enhancing operator confidence and reducing the need for assistance. It also ensures that task assignments align with required training levels, improving quality and process reliability. For industrial practitioners, the approach provides a practical tool to reduce planning time, human error, and supervisory burden, while increasing shift productivity. From an academic perspective, the study contributes to applied operations research and workforce optimization, offering a replicable model grounded in real-world applications. The integration of algorithmic task allocation with training systems enables a more accurate matching of workforce capabilities to production demands. This study aims to support data-driven decision-making in shift management, with the potential to enhance operational efficiency and encourage timely start of work, thereby possibly contributing to smoother production flow and improved organizational performance.
Full article
(This article belongs to the Special Issue Computational Approaches for Manufacturing)
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Open AccessArticle
DFT-Guided Next-Generation Na-Ion Batteries Powered by Halogen-Tuned C12 Nanorings
by
Riaz Muhammad, Anam Gulzar, Naveen Kosar and Tariq Mahmood
Computation 2025, 13(8), 180; https://doi.org/10.3390/computation13080180 (registering DOI) - 1 Aug 2025
Abstract
Recent research on the design and synthesis of new and upgraded materials for secondary batteries is growing to fulfill future energy demands around the globe. Herein, by using DFT calculations, the thermodynamic and electrochemical properties of Na/Na+@C12 complexes and then
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Recent research on the design and synthesis of new and upgraded materials for secondary batteries is growing to fulfill future energy demands around the globe. Herein, by using DFT calculations, the thermodynamic and electrochemical properties of Na/Na+@C12 complexes and then halogens (X− = Br−, Cl−, and F−) as counter anions are studied for the enhancement of Na-ion battery cell voltage and overall performance. Isolated C12 nanorings showed a lower cell voltage (−1.32 V), which was significantly increased after adsorption with halide anions as counter anions. Adsorption of halides increased the Gibbs free energy, which in turn resulted in higher cell voltage. Cell voltage increased with the increasing electronegativity of the halide anion. The Gibbs free energy of Br−@C12 was −52.36 kcal·mol−1, corresponding to a desirable cell voltage of 2.27 V, making it suitable for use as an anode in sodium-ion batteries. The estimated cell voltage of these considered complexes ensures the effective use of these complexes in sodium-ion secondary batteries.
Full article
(This article belongs to the Special Issue Feature Papers in Computational Chemistry)
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Open AccessArticle
Artificial Intelligence Optimization of Polyaluminum Chloride (PAC) Dosage in Drinking Water Treatment: A Hybrid Genetic Algorithm–Neural Network Approach
by
Darío Fernando Guamán-Lozada, Lenin Santiago Orozco Cantos, Guido Patricio Santillán Lima and Fabian Arias Arias
Computation 2025, 13(8), 179; https://doi.org/10.3390/computation13080179 - 1 Aug 2025
Abstract
The accurate dosing of polyaluminum chloride (PAC) is essential for achieving effective coagulation in drinking water treatment, yet conventional methods such as jar tests are limited in their responsiveness and operational efficiency. This study proposes a hybrid modeling framework that integrates artificial neural
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The accurate dosing of polyaluminum chloride (PAC) is essential for achieving effective coagulation in drinking water treatment, yet conventional methods such as jar tests are limited in their responsiveness and operational efficiency. This study proposes a hybrid modeling framework that integrates artificial neural networks (ANN) with genetic algorithms (GA) to optimize PAC dosage under variable raw water conditions. Operational data from 400 jar test experiments, collected between 2022 and 2024 at the Yanahurco water treatment plant (Ecuador), were used to train an ANN model capable of predicting six post-treatment water quality indicators, including turbidity, color, and pH. The ANN achieved excellent predictive accuracy (R2 > 0.95 for turbidity and color), supporting its use as a surrogate model within a GA-based optimization scheme. The genetic algorithm evaluated dosage strategies by minimizing treatment costs while enforcing compliance with national water quality standards. The results revealed a bimodal dosing pattern, favoring low PAC dosages (~4 ppm) during routine conditions and higher dosages (~12 ppm) when influent quality declined. Optimization yielded a 49% reduction in median chemical costs and improved color compliance from 52% to 63%, while maintaining pH compliance above 97%. Turbidity remained a challenge under some conditions, indicating the potential benefit of complementary coagulants. The proposed ANN–GA approach offers a scalable and adaptive solution for enhancing chemical dosing efficiency in water treatment operations.
Full article
(This article belongs to the Section Computational Engineering)
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Open AccessArticle
An Image-Based Water Turbidity Classification Scheme Using a Convolutional Neural Network
by
Itzel Luviano Soto, Yajaira Concha-Sánchez and Alfredo Raya
Computation 2025, 13(8), 178; https://doi.org/10.3390/computation13080178 - 23 Jul 2025
Abstract
Given the importance of turbidity as a key indicator of water quality, this study investigates the use of a convolutional neural network (CNN) to classify water samples into five turbidity-based categories. These classes were defined using ranges inspired by Mexican environmental regulations and
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Given the importance of turbidity as a key indicator of water quality, this study investigates the use of a convolutional neural network (CNN) to classify water samples into five turbidity-based categories. These classes were defined using ranges inspired by Mexican environmental regulations and generated from 33 laboratory-prepared mixtures with varying concentrations of suspended clay particles. Red, green, and blue (RGB) images of each sample were captured under controlled optical conditions, and turbidity was measured using a calibrated turbidimeter. A transfer learning (TL) approach was applied using EfficientNet-B0, a deep yet computationally efficient CNN architecture. The model achieved an average accuracy of 99% across ten independent training runs, with minimal misclassifications. The use of a lightweight deep learning model, combined with a standardized image acquisition protocol, represents a novel and scalable alternative for rapid, low-cost water quality assessment in future environmental monitoring systems.
Full article
(This article belongs to the Section Computational Engineering)
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Open AccessArticle
Multi-Corpus Benchmarking of CNN and LSTM Models for Speaker Gender and Age Profiling
by
Jorge Jorrin-Coz, Mariko Nakano, Hector Perez-Meana and Leobardo Hernandez-Gonzalez
Computation 2025, 13(8), 177; https://doi.org/10.3390/computation13080177 - 23 Jul 2025
Abstract
Speaker profiling systems are often evaluated on a single corpus, which complicates reliable comparison. We present a fully reproducible evaluation pipeline that trains Convolutional Neural Networks (CNNs) and Long-Short Term Memory (LSTM) models independently on three speech corpora representing distinct recording conditions—studio-quality TIMIT,
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Speaker profiling systems are often evaluated on a single corpus, which complicates reliable comparison. We present a fully reproducible evaluation pipeline that trains Convolutional Neural Networks (CNNs) and Long-Short Term Memory (LSTM) models independently on three speech corpora representing distinct recording conditions—studio-quality TIMIT, crowdsourced Mozilla Common Voice, and in-the-wild VoxCeleb1. All models share the same architecture, optimizer, and data preprocessing; no corpus-specific hyperparameter tuning is applied. We perform a detailed preprocessing and feature extraction procedure, evaluating multiple configurations and validating their applicability and effectiveness in improving the obtained results. A feature analysis shows that Mel spectrograms benefit CNNs, whereas Mel Frequency Cepstral Coefficients (MFCCs) suit LSTMs, and that the optimal Mel-bin count grows with corpus Signal Noise Rate (SNR). With this fixed recipe, EfficientNet achieves 99.82% gender accuracy on Common Voice (+1.25 pp over the previous best) and 98.86% on VoxCeleb1 (+0.57 pp). MobileNet attains 99.86% age-group accuracy on Common Voice (+2.86 pp) and a 5.35-year MAE for age estimation on TIMIT using a lightweight configuration. The consistent, near-state-of-the-art results across three acoustically diverse datasets substantiate the robustness and versatility of the proposed pipeline. Code and pre-trained weights are released to facilitate downstream research.
Full article
(This article belongs to the Section Computational Engineering)
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Graphical abstract
Open AccessArticle
Trapped Modes Along Periodic Structures Submerged in a Three-Layer Fluid with a Background Steady Flow
by
Gonçalo A. S. Dias and Bruno M. M. Pereira
Computation 2025, 13(8), 176; https://doi.org/10.3390/computation13080176 - 22 Jul 2025
Abstract
In this study, we study the trapping of linear water waves by infinite arrays of three-dimensional fixed periodic structures in a three-layer fluid. Each layer has an independent uniform velocity field with respect to the fixed ground in addition to the internal modes
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In this study, we study the trapping of linear water waves by infinite arrays of three-dimensional fixed periodic structures in a three-layer fluid. Each layer has an independent uniform velocity field with respect to the fixed ground in addition to the internal modes along the interfaces between layers. Dynamical stability between velocity shear and gravitational pull constrains the layer velocities to a neighbourhood of the diagonal in velocity space. A non-linear spectral problem results from the variational formulation. This problem can be linearized, resulting in a geometric condition (from energy minimization) that ensures the existence of trapped modes within the limits set by stability. These modes are solutions living the discrete spectrum that do not radiate energy to infinity. Symmetries reduce the global problem to solutions in the first octant of the three-dimensional velocity space. Examples are shown of configurations of obstacles which satisfy the stability and geometric conditions, depending on the values of the layer velocities. The robustness of the result of the vertical column from previous studies is confirmed in the new configurations. This allows for comparison principles (Cavalieri’s principle, etc.) to be used in determining whether trapped modes are generated.
Full article
(This article belongs to the Special Issue Advances in Computational Methods for Fluid Flow)
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Open AccessArticle
Ionic and Electrotonic Contributions to Short-Term Ventricular Action Potential Memory: An In Silico Study
by
Massimiliano Zaniboni
Computation 2025, 13(7), 175; https://doi.org/10.3390/computation13070175 - 20 Jul 2025
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Electrical restitution (ER) is a determinant of cardiac repolarization stability and can be measured as steady action potential (AP) duration (APD) at different pacing rates—the so-called dynamic restitution (ERdyn) curve—or as APD changes after pre- or post-mature stimulations—the so-called standard restitution
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Electrical restitution (ER) is a determinant of cardiac repolarization stability and can be measured as steady action potential (AP) duration (APD) at different pacing rates—the so-called dynamic restitution (ERdyn) curve—or as APD changes after pre- or post-mature stimulations—the so-called standard restitution (ERs1s2) curve. Short-term AP memory (Ms) has been described as the slope difference between the ERdyn and ERs1s2 curves, and represents the information stored in repolarization dynamics due to previous pacing conditions. Although previous studies have shown its dependence on ion currents and calcium cycling, a systematic picture of these features is lacking. By means of simulations with a human ventricular AP model, I show that APD restitution can be described under randomly changing pacing conditions (ERrand) and Ms derived as the slope difference between ERdyn and ERrand. Thus measured, Ms values correlate with those measured using ERs1s2. I investigate the effect on Ms of modulating the conductance of ion channels involved in AP repolarization, and of abolishing intracellular calcium transient. I show that Ms is chiefly determined by ERdyn rather than ERrand, and that interventions that shorten/prolong APD tend to decrease/increase Ms.
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Open AccessArticle
Decision-Level Multi-Sensor Fusion to Improve Limitations of Single-Camera-Based CNN Classification in Precision Farming: Application in Weed Detection
by
Md. Nazmuzzaman Khan, Adibuzzaman Rahi, Mohammad Al Hasan and Sohel Anwar
Computation 2025, 13(7), 174; https://doi.org/10.3390/computation13070174 - 18 Jul 2025
Abstract
The United States leads in corn production and consumption in the world with an estimated USD 50 billion per year. There is a pressing need for the development of novel and efficient techniques aimed at enhancing the identification and eradication of weeds in
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The United States leads in corn production and consumption in the world with an estimated USD 50 billion per year. There is a pressing need for the development of novel and efficient techniques aimed at enhancing the identification and eradication of weeds in a manner that is both environmentally sustainable and economically advantageous. Weed classification for autonomous agricultural robots is a challenging task for a single-camera-based system due to noise, vibration, and occlusion. To address this issue, we present a multi-camera-based system with decision-level sensor fusion to improve the limitations of a single-camera-based system in this paper. This study involves the utilization of a convolutional neural network (CNN) that was pre-trained on the ImageNet dataset. The CNN subsequently underwent re-training using a limited weed dataset to facilitate the classification of three distinct weed species: Xanthium strumarium (Common Cocklebur), Amaranthus retroflexus (Redroot Pigweed), and Ambrosia trifida (Giant Ragweed). These weed species are frequently encountered within corn fields. The test results showed that the re-trained VGG16 with a transfer-learning-based classifier exhibited acceptable accuracy (99% training, 97% validation, 94% testing accuracy) and inference time for weed classification from the video feed was suitable for real-time implementation. But the accuracy of CNN-based classification from video feed from a single camera was found to deteriorate due to noise, vibration, and partial occlusion of weeds. Test results from a single-camera video feed show that weed classification accuracy is not always accurate for the spray system of an agricultural robot (AgBot). To improve the accuracy of the weed classification system and to overcome the shortcomings of single-sensor-based classification from CNN, an improved Dempster–Shafer (DS)-based decision-level multi-sensor fusion algorithm was developed and implemented. The proposed algorithm offers improvement on the CNN-based weed classification when the weed is partially occluded. This algorithm can also detect if a sensor is faulty within an array of sensors and improves the overall classification accuracy by penalizing the evidence from a faulty sensor. Overall, the proposed fusion algorithm showed robust results in challenging scenarios, overcoming the limitations of a single-sensor-based system.
Full article
(This article belongs to the Special Issue Moving Object Detection Using Computational Methods and Modeling)
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Open AccessReview
Strategic Decision-Making in SMEs: A Review of Heuristics and Machine Learning for Multi-Objective Optimization
by
Gines Molina-Abril, Laura Calvet, Angel A. Juan and Daniel Riera
Computation 2025, 13(7), 173; https://doi.org/10.3390/computation13070173 - 18 Jul 2025
Abstract
Small- and medium-sized enterprises (SMEs) face dynamic and competitive environments where resilience and data-driven decision-making are critical. Despite the potential benefits of artificial intelligence (AI), machine learning (ML), and optimization techniques, SMEs often struggle to adopt these tools due to high costs, limited
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Small- and medium-sized enterprises (SMEs) face dynamic and competitive environments where resilience and data-driven decision-making are critical. Despite the potential benefits of artificial intelligence (AI), machine learning (ML), and optimization techniques, SMEs often struggle to adopt these tools due to high costs, limited training, and restricted hardware access. This study reviews how SMEs can employ heuristics, metaheuristics, ML, and hybrid approaches to support strategic decisions under uncertainty and resource constraints. Using bibliometric mapping with UMAP and BERTopic, 82 key works are identified and clustered into 11 thematic areas. From this, the study develops a practical framework for implementing and evaluating optimization strategies tailored to SMEs’ limitations. The results highlight critical application areas, adoption barriers, and success factors, showing that heuristics and hybrid methods are especially effective for multi-objective optimization with lower computational demands. The study also outlines research gaps and proposes future directions to foster digital transformation in SMEs. Unlike prior reviews focused on specific industries or methods, this work offers a cross-sectoral perspective, emphasizing how these technologies can strengthen SME resilience and strategic planning.
Full article
(This article belongs to the Section Computational Social Science)
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Open AccessArticle
Mapping the Intellectual Structure of Computational Risk Analytics in Banking and Finance: A Bibliometric and Thematic Evolution Study
by
Sotirios J. Trigkas, Kanellos Toudas and Ioannis Chasiotis
Computation 2025, 13(7), 172; https://doi.org/10.3390/computation13070172 - 17 Jul 2025
Abstract
Modern financial practices introduce complex risks, which in turn force financial institutions to rely increasingly on computational risk analytics (CRA). The purpose of our research is to attempt to systematically explore the evolution and intellectual structure of CRA in banking using a detailed
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Modern financial practices introduce complex risks, which in turn force financial institutions to rely increasingly on computational risk analytics (CRA). The purpose of our research is to attempt to systematically explore the evolution and intellectual structure of CRA in banking using a detailed bibliometric analysis of the literature sourced from Web of Science from 2000 to 2025. A comprehensive search in the Web of Science (WoS) Core Collection yielded 1083 peer-reviewed publications, which we analyzed using analytical tools like VOSviewer 1.6.20 and Bibliometrix (Biblioshiny 5.0) so as to examine the dataset and uncover bibliometric characteristics like citation patterns, keyword occurrences, and thematic clustering. Our initial analysis results uncover the presence of key research clusters focusing on bankruptcy prediction, AI integration in financial services, and advanced deep learning applications. Furthermore, our findings note a transition of CRA from an emerging to an expanding domain, especially after 2019, with terms like machine learning (ML), artificial intelligence (AI), and deep learning (DL) being identified as prominent keywords and a recent shift towards blockchain, explainability, and financial stability being present. We believe that this study tries to address the need for an updated mapping of CRA, providing valuable insights for future academic inquiry and practical financial risk management applications.
Full article
(This article belongs to the Special Issue Modern Applications for Computational Methods in Applied Economics and Business Engineering)
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Open AccessArticle
Construction and Evaluation of a Domain-Related Risk Model for Prognosis Prediction in Colorectal Cancer
by
Xiangjun Cui, Yongqiang Xing, Guoqing Liu, Hongyu Zhao and Zhenhua Yang
Computation 2025, 13(7), 171; https://doi.org/10.3390/computation13070171 - 17 Jul 2025
Abstract
Background: Epigenomic instability accelerates mutations in tumor suppressor genes and oncogenes, contributing to malignant transformation. Histone modifications, particularly methylation and acetylation, significantly influence tumor biology, with chromo-, bromo-, and Tudor domain-containing proteins mediating these changes. This study investigates how genes encoding these domain-containing
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Background: Epigenomic instability accelerates mutations in tumor suppressor genes and oncogenes, contributing to malignant transformation. Histone modifications, particularly methylation and acetylation, significantly influence tumor biology, with chromo-, bromo-, and Tudor domain-containing proteins mediating these changes. This study investigates how genes encoding these domain-containing proteins affect colorectal cancer (CRC) prognosis. Methods: Using CRC data from the GSE39582 and TCGA datasets, we identified domain-related genes via GeneCards and developed a prognostic signature using LASSO-COX regression. Patients were classified into high- and low-risk groups, and comparisons were made across survival, clinical features, immune cell infiltration, immunotherapy responses, and drug sensitivity predictions. Single-cell analysis assessed gene expression in different cell subsets. Results: Four domain-related genes (AKAP1, ORC1, CHAF1A, and UHRF2) were identified as a prognostic signature. Validation confirmed their prognostic value, with significant differences in survival, clinical features, immune patterns, and immunotherapy responses between the high- and low-risk groups. Drug sensitivity analysis revealed top candidates for CRC treatment. Single-cell analysis showed varied expression of these genes across cell subsets. Conclusions: This study presents a novel prognostic signature based on domain-related genes that can predict CRC severity and offer insights into immune dynamics, providing a promising tool for personalized risk assessment in CRC.
Full article
(This article belongs to the Special Issue Integrative Computational Methods for Second-and Third-Generation Sequencing Data)
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Open AccessArticle
First-Principles Insights into Mo and Chalcogen Dopant Positions in Anatase, TiO2
by
W. A. Chapa Pamodani Wanniarachchi, Ponniah Vajeeston, Talal Rahman and Dhayalan Velauthapillai
Computation 2025, 13(7), 170; https://doi.org/10.3390/computation13070170 - 14 Jul 2025
Abstract
This study employs density functional theory (DFT) to investigate the electronic and optical properties of molybdenum (Mo) and chalcogen (S, Se, Te) co-doped anatase TiO2. Two co-doping configurations were examined: Model 1, where the dopants are adjacent, and Model 2, where
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This study employs density functional theory (DFT) to investigate the electronic and optical properties of molybdenum (Mo) and chalcogen (S, Se, Te) co-doped anatase TiO2. Two co-doping configurations were examined: Model 1, where the dopants are adjacent, and Model 2, where the dopants are farther apart. The incorporation of Mo into anatase TiO2 resulted in a significant bandgap reduction, lowering it from 3.22 eV (pure TiO2) to range of 2.52–0.68 eV, depending on the specific doping model. The introduction of Mo-4d states below the conduction band led to a shift in the Fermi level from the top of the valence band to the bottom of the conduction band, confirming the n-type doping characteristics of Mo in TiO2. Chalcogen doping introduced isolated electronic states from Te-5p, S-3p, and Se-4p located above the valence band maximum, further reducing the bandgap. Among the examined configurations, Mo–S co-doping in Model 1 exhibited most optimal structural stability structure with the fewer impurity states, enhancing photocatalytic efficiency by reducing charge recombination. With the exception of Mo–Te co-doping, all co-doped systems demonstrated strong oxidation power under visible light, making Mo-S and Mo-Se co-doped TiO2 promising candidates for oxidation-driven photocatalysis. However, their limited reduction ability suggests they may be less suitable for water-splitting applications. The study also revealed that dopant positioning significantly influences charge transfer and optoelectronic properties. Model 1 favored localized electron density and weaker magnetization, while Model 2 exhibited delocalized charge density and stronger magnetization. These findings underscore the critical role of dopant arrangement in optimizing TiO2-based photocatalysts for solar energy applications.
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(This article belongs to the Special Issue Feature Papers in Computational Chemistry)
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Open AccessReview
Mathematical Optimization in Machine Learning for Computational Chemistry
by
Ana Zekić
Computation 2025, 13(7), 169; https://doi.org/10.3390/computation13070169 - 11 Jul 2025
Abstract
Machine learning (ML) is transforming computational chemistry by accelerating molecular simulations, property prediction, and inverse design. Central to this transformation is mathematical optimization, which underpins nearly every stage of model development, from training neural networks and tuning hyperparameters to navigating chemical space for
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Machine learning (ML) is transforming computational chemistry by accelerating molecular simulations, property prediction, and inverse design. Central to this transformation is mathematical optimization, which underpins nearly every stage of model development, from training neural networks and tuning hyperparameters to navigating chemical space for molecular discovery. This review presents a structured overview of optimization techniques used in ML for computational chemistry, including gradient-based methods (e.g., SGD and Adam), probabilistic approaches (e.g., Monte Carlo sampling and Bayesian optimization), and spectral methods. We classify optimization targets into model parameter optimization, hyperparameter selection, and molecular optimization and analyze their application across supervised, unsupervised, and reinforcement learning frameworks. Additionally, we examine key challenges such as data scarcity, limited generalization, and computational cost, outlining how mathematical strategies like active learning, meta-learning, and hybrid physics-informed models can address these issues. By bridging optimization methodology with domain-specific challenges, this review highlights how tailored optimization strategies enhance the accuracy, efficiency, and scalability of ML models in computational chemistry.
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(This article belongs to the Special Issue Feature Papers in Computational Chemistry)
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Simultaneous Multi-Objective and Topology Optimization: Effect of Mesh Refinement and Number of Iterations on Computational Cost
by
Daniel Miler, Matija Hoić, Rudolf Tomić, Andrej Jokić and Robert Mašović
Computation 2025, 13(7), 168; https://doi.org/10.3390/computation13070168 - 11 Jul 2025
Abstract
In this study, a multi-objective optimization procedure with embedded topology optimization was presented. The procedure simultaneously optimizes the spatial arrangement and topology of bodies in a multi-body system. The multi-objective algorithm determines the locations of supports, joints, active loads, reactions, and load magnitudes,
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In this study, a multi-objective optimization procedure with embedded topology optimization was presented. The procedure simultaneously optimizes the spatial arrangement and topology of bodies in a multi-body system. The multi-objective algorithm determines the locations of supports, joints, active loads, reactions, and load magnitudes, which serve as inputs for the topology optimization of each body. The multi-objective algorithm dynamically adjusts domain size, support locations, and load magnitudes during optimization. Due to repeated topology optimization calls within the genetic algorithm, the computational cost is significant. To address this, two reduction strategies are proposed: (I) using a coarser mesh and (II) reducing the number of iterations during the initial generations. As optimization progresses, Strategy I gradually refines the mesh, while Strategy II increases the maximum allowable iteration count. The effectiveness of both strategies is evaluated against a baseline (Reference) without reductions. By the 25th generation, all approaches achieve similar hypervolume values (Reference: 2.181; I: 2.112; II: 2.133). The computation time is substantially reduced (Reference: 42,226 s; I: 16,814 s; II: 21,674 s), demonstrating that both strategies effectively accelerate optimization without compromising solution quality.
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(This article belongs to the Special Issue Advanced Topology Optimization: Methods and Applications)
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Open AccessArticle
Useful Results for the Qualitative Analysis of Generalized Hattaf Mixed Fractional Differential Equations with Applications to Medicine
by
Khalid Hattaf
Computation 2025, 13(7), 167; https://doi.org/10.3390/computation13070167 - 10 Jul 2025
Abstract
Most solutions of fractional differential equations (FDEs) that model real-world phenomena in various fields of science, industry, and engineering are complex and cannot be solved analytically. This paper mainly aims to present some useful results for studying the qualitative properties of solutions of
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Most solutions of fractional differential equations (FDEs) that model real-world phenomena in various fields of science, industry, and engineering are complex and cannot be solved analytically. This paper mainly aims to present some useful results for studying the qualitative properties of solutions of FDEs involving the new generalized Hattaf mixed (GHM) fractional derivative, which encompasses many types of fractional operators with both singular and non-singular kernels. In addition, this study also aims to unify and generalize existing results under a broader operator. Furthermore, the obtained results are applied to some linear systems arising from medicine.
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(This article belongs to the Section Computational Biology)
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Open AccessArticle
Some Secret Sharing Based on Hyperplanes
by
Guohui Wang and Yucheng Chen
Computation 2025, 13(7), 166; https://doi.org/10.3390/computation13070166 - 10 Jul 2025
Abstract
The secret sharing schemes (SSS) are widely used in secure multi-party computing and distributed computing, and the access structure is the key to constructing secret sharing schemes. In this paper, we propose a method for constructing access structures based on hyperplane combinatorial structures
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The secret sharing schemes (SSS) are widely used in secure multi-party computing and distributed computing, and the access structure is the key to constructing secret sharing schemes. In this paper, we propose a method for constructing access structures based on hyperplane combinatorial structures over finite fields. According to the given access structure, the corresponding secret sharing scheme that can identify cheaters is given. This scheme enables the secret to be correctly restored if the cheater does not exceed the threshold, and the cheating behavior can be detected and located.
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