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Computation, Volume 13, Issue 5 (May 2025) – 24 articles

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16 pages, 863 KiB  
Article
Hybrid Machine Learning-Driven Automated Quality Prediction and Classification of Silicon Solar Modules in Production Lines
by Yuxiang Liu, Xinzhong Xia, Jingyang Zhang, Kun Wang, Bo Yu, Mengmeng Wu, Jinchao Shi, Chao Ma, Ying Liu, Boyang Hu, Xinying Wang, Bo Wang, Ruzhi Wang and Bing Wang
Computation 2025, 13(5), 125; https://doi.org/10.3390/computation13050125 (registering DOI) - 20 May 2025
Abstract
This research introduces a novel hybrid machine learning framework for automated quality prediction and classification of silicon solar modules in production lines. Unlike conventional approaches that rely solely on encapsulation loss rate (ELR) for performance evaluation—a method limited to assessing encapsulation-related [...] Read more.
This research introduces a novel hybrid machine learning framework for automated quality prediction and classification of silicon solar modules in production lines. Unlike conventional approaches that rely solely on encapsulation loss rate (ELR) for performance evaluation—a method limited to assessing encapsulation-related power loss—our framework integrates unsupervised clustering and supervised classification to achieve a comprehensive analysis. By leveraging six critical performance parameters (open circuit voltage (VOC), short circuit current (ISC), maximum output power (Pmax), voltage at maximum power point (VPM), current at maximum power point (IPM), and fill factor (FF)), we first employ k-means clustering to dynamically categorize modules into three performance classes: excellent performance (ELR: 0–0.77%), good performance (0.77–8.39%), and poor performance (>8.39%). This multidimensional clustering approach overcomes the narrow focus of traditional ELR-based methods by incorporating photoelectric conversion efficiency and electrical characteristics. Subsequently, five machine learning classifiers—decision trees (DT), random forest (RF), k-nearest neighbors (KNN), naive Bayes classifier (NBC), and support vector machines (SVMs)—are trained to classify modules, achieving 98.90% accuracy with RF demonstrating superior robustness. Pearson correlation analysis further identifies VOC, Pmax, and VPM as the most influential quality determinants, exhibiting strong negative correlations with ELR (−0.953, −0.993, −0.959). The proposed framework not only automates module quality assessment but also enhances production line efficiency by enabling real-time anomaly detection and yield optimization. This work represents a significant advancement in solar module evaluation, bridging the gap between data-driven automation and holistic performance analysis in photovoltaic manufacturing. Full article
(This article belongs to the Topic Advances in Computational Materials Sciences)
15 pages, 2854 KiB  
Article
MultiGNN: A Graph Neural Network Framework for Inferring Gene Regulatory Networks from Single-Cell Multi-Omics Data
by Dongbo Liu, Hao Chen, Jianxin Wang and Yeru Wang
Computation 2025, 13(5), 124; https://doi.org/10.3390/computation13050124 - 19 May 2025
Abstract
Gene regulatory networks (GRNs) describe the interactions between transcription factors (TFs) and their target genes, playing a crucial role in understanding gene functions and how cells regulate gene expression under different conditions. Recent advancements in multi-omics technologies have provided new opportunities for more [...] Read more.
Gene regulatory networks (GRNs) describe the interactions between transcription factors (TFs) and their target genes, playing a crucial role in understanding gene functions and how cells regulate gene expression under different conditions. Recent advancements in multi-omics technologies have provided new opportunities for more comprehensive GRN inference. Among these data types, gene expression and chromatin accessibility are particularly important, as they are key to distinguishing between direct and indirect regulatory relationships. However, existing methods primarily rely on gene expression data while neglecting biological information such as chromatin accessibility, leading to an increased occurrence of false positives in the inference results. To address the limitations of existing approaches, we propose MultiGNN, a supervised framework based on graph neural networks (GNNs). Unlike conventional GRN inference methods, MultiGNN leverages features extracted from both gene expression and chromatin accessibility data to predict regulatory interactions between genes. Experimental results demonstrate that MultiGNN consistently outperforms other methods across seven datasets. Additionally, ablation studies validate the effectiveness of our multi-omics feature integration strategy, offering a new direction for more accurate GRN inference. Full article
(This article belongs to the Topic Computational Intelligence and Bioinformatics (CIB))
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16 pages, 3207 KiB  
Article
Modeling Networks of Four Elements
by Olga Kozlovska and Felix Sadyrbaev
Computation 2025, 13(5), 123; https://doi.org/10.3390/computation13050123 - 19 May 2025
Abstract
In this article, fourth-order systems of ordinary differential equations are studied. These systems are of a special form, which is used in modeling gene regulatory networks. The nonlinear part depends on the regulatory matrix W, which describes the interrelation between network elements. [...] Read more.
In this article, fourth-order systems of ordinary differential equations are studied. These systems are of a special form, which is used in modeling gene regulatory networks. The nonlinear part depends on the regulatory matrix W, which describes the interrelation between network elements. The behavior of solutions heavily depends on this matrix and other parameters. We research the evolution of trajectories. Two approaches are employed for this. The first approach combines a fourth-order system of two two-dimensional systems and then introduces specific perturbations. This results in a system with periodic attractors that may exhibit sensitive dependence on initial conditions. The second approach involves extending a previously identified system with chaotic solution behavior to a fourth-order system. By skillfully scanning multiple parameters, this method can produce four-dimensional chaotic systems. Full article
(This article belongs to the Section Computational Biology)
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16 pages, 447 KiB  
Article
Fractional Order Mathematical Model for Predicting and Controlling Dengue Fever Spread Based on Awareness Dynamics
by Ahmed S. Rashed, Mahy M. Mahdy, Samah M. Mabrouk and Rasha Saleh
Computation 2025, 13(5), 122; https://doi.org/10.3390/computation13050122 - 17 May 2025
Viewed by 69
Abstract
Dengue fever (DF) is considered one of the most rapidly spreading infectious diseases, which is primarily transmitted to humans by bites from infected Aedes mosquitoes. The current investigation considers the spread patterns of dengue disease with and without host population awareness. It is [...] Read more.
Dengue fever (DF) is considered one of the most rapidly spreading infectious diseases, which is primarily transmitted to humans by bites from infected Aedes mosquitoes. The current investigation considers the spread patterns of dengue disease with and without host population awareness. It is assumed that some individuals decrease their contact with infected mosquitoes by adopting precautionary behaviors due to their awareness of the disease. Certain susceptible groups actively prevent mosquito bites, and a few infected are isolated to reduce further infections. The basic reproduction number and population dynamics are modeled by a system of fractional-order differential equations. The system of equations is solved using the Adomian Decomposition Method (ADM) since it converges rapidly to the exact solution and can give explicit analytical solutions. Solutions derived are analyzed and plotted for different fractional orders, providing useful insights into population dynamics and contributing to a better understanding of the initiation and control of disease. Full article
(This article belongs to the Topic Fractional Calculus: Theory and Applications, 2nd Edition)
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9 pages, 312 KiB  
Article
Numerical Solution of Locally Loaded Volterra Integral Equations
by Vladislav Byankin, Aleksandr Tynda, Denis Sidorov and Aliona Dreglea
Computation 2025, 13(5), 121; https://doi.org/10.3390/computation13050121 - 15 May 2025
Viewed by 112
Abstract
Loaded Volterra integral equations represent a novel class of integral equations that have attracted considerable attention in recent years due to their numerous applications in various fields of science and engineering. This class of Volterra integral equations is characterized by the presence of [...] Read more.
Loaded Volterra integral equations represent a novel class of integral equations that have attracted considerable attention in recent years due to their numerous applications in various fields of science and engineering. This class of Volterra integral equations is characterized by the presence of a loading function, which complicates their theoretical and numerical analysis. In this paper, we study Volterra equations with locally loaded integral operators. The existence and uniqueness of their solutions are examined. A collocation-type method for the approximate solution of such equations is proposed, based on piecewise linear approximation of the exact solution. To confirm the convergence of the method, several numerical results for solving model problems are provided. Full article
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15 pages, 7240 KiB  
Article
High-Fidelity Synthetic Data Generation Framework for Unique Objects Detection
by Nataliya Shakhovska, Bohdan Sydor, Solomiia Liaskovska, Olga Duran, Yevgen Martyn and Volodymyr Vira
Computation 2025, 13(5), 120; https://doi.org/10.3390/computation13050120 - 14 May 2025
Viewed by 198
Abstract
One of the key barriers to neural network adoption is the lack of computational resources and high-quality training data—particularly for unique objects without existing datasets. This research explores methods for generating realistic synthetic images that preserve the visual properties of target objects, ensuring [...] Read more.
One of the key barriers to neural network adoption is the lack of computational resources and high-quality training data—particularly for unique objects without existing datasets. This research explores methods for generating realistic synthetic images that preserve the visual properties of target objects, ensuring their similarity to real-world appearance. We propose a flexible approach for synthetic data generation, focusing on improved accuracy and adaptability. Unlike many existing methods that rely heavily on specific generative models and require retraining with each new version, our method remains compatible with state-of-the-art models without high computational overhead. It is especially suited for user-defined objects, leveraging a 3D representation to preserve fine details and support integration into diverse environments. The approach also addresses resolution limitations by ensuring consistent object placement within high-quality scenes. Full article
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18 pages, 4393 KiB  
Article
Multiscale Modeling of Mechanical Response of Carbon Nanotube Yarn with Orthotropic Properties Across Hierarchies
by Aref Mehditabar, Hossein Esfandian and Seyed Sadegh Motallebi Hasankola
Computation 2025, 13(5), 119; https://doi.org/10.3390/computation13050119 - 14 May 2025
Viewed by 150
Abstract
This study aims to comprehensively evaluate the mechanical performance of dry-spun twisted carbon nanotube (CNT) yarns (CNTYs) subjected to uniaxial tensile load. To this end, in contrast to earlier approaches, the current research lies in an innovative approach to incorporating the orthotropic properties [...] Read more.
This study aims to comprehensively evaluate the mechanical performance of dry-spun twisted carbon nanotube (CNT) yarns (CNTYs) subjected to uniaxial tensile load. To this end, in contrast to earlier approaches, the current research lies in an innovative approach to incorporating the orthotropic properties of all hierarchical structures of a CNTY structure. The proposed bottom-up model ranges from nanoscale bundles to mesoscale fibrillar and, finally, microscale CNTYs. The proposed methodology distinguishes itself by addressing the interplay of constituents across multiple scale levels to compute the transverse properties (orthotropic nature). By doing so, rigidity and mass equivalent principles are adopted to introduce a replacement of the model by converting the truss structure containing two-node beam elements representing (vdW) van der Waals forces in a nanoscale bundle and inclined narrower bundles in mesoscale fibrillar used in previous works to the equivalent shell model. Followed by the evaluation of mechanical properties of nanoscale bundles, they are translated to the mesoscale level to quantify its orthotropic properties and then are fed into the microscale CNTY model. The results indicate that the resultant CNT bundle and fibrillar exhibit much lower transverse elastic modulus compared to those in the axial direction reported in the prior literature. For the sake of validation of the proposed method, the reproduced overall stress–strain curve of CNTYs is compared to that attained experimentally, showing excellent correlation. The presented theoretical approach provides a valuable tool for enhancing the understanding and predictive capabilities related to the mechanical performances of CNTY structures. Full article
(This article belongs to the Topic Advances in Computational Materials Sciences)
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29 pages, 8265 KiB  
Article
Quantifying Durability and Failure Risk for Concrete Dam–Reservoir System by Using Digital Twin Technology
by Emina Hadzalic and Adnan Ibrahimbegovic
Computation 2025, 13(5), 118; https://doi.org/10.3390/computation13050118 - 13 May 2025
Viewed by 196
Abstract
This study presents a digital twin approach to quantifying the durability and failure risk of concrete gravity dams by integrating advanced numerical modelling with field monitoring data. Building on a previously developed finite element model for dam–reservoir interaction analysis, this research extends its [...] Read more.
This study presents a digital twin approach to quantifying the durability and failure risk of concrete gravity dams by integrating advanced numerical modelling with field monitoring data. Building on a previously developed finite element model for dam–reservoir interaction analysis, this research extends its application to the assessment of existing, fully operational dams by using digital twin technology. One such case study of a digital twin is given for the concrete gravity dam, Salakovac. The numerical model combines finite element formulations representing the dam as a nonisothermal saturated porous medium and the reservoir water as an acoustic fluid, ensuring realistic simulation results of their interactions. The selected finite element discrete approximations enable the detailed analysis of the dam failure mechanisms under varying extreme conditions, while simultaneously ensuring the consistent transfer of all fields (displacement, temperature, and pressure) at the dam–reservoir interface. A key aspect of this research is the calibration of the numerical model through the systematic definition of boundary conditions, external loads, and material parameters to ensure that the simulation results closely align with observed behaviour, thereby reflecting the current state of the ageing concrete dam. For the given case study of the Salakovac Dam, we illustrate the use of the digital twin to predict the failure mechanism of an ageing concrete dam for the chosen scenario of extreme loads. Full article
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12 pages, 3211 KiB  
Article
Mathematical Model for Quantitative Estimation of Thermophysical Properties of Flat Samples of Potatoes by Active Thermography at Varying Boundary Layer Conditions
by Pavel Balabanov, Andrey Egorov, Alexander Divin and Alexander N. Pchelintsev
Computation 2025, 13(5), 117; https://doi.org/10.3390/computation13050117 - 12 May 2025
Viewed by 138
Abstract
This article proposes a mathematical model for experimental estimation of the volumetric heat capacity and thermal conductivity of flat samples, in particular samples cut from potato tubers. The method involved using two pairs of samples, each of which includes the test sample and [...] Read more.
This article proposes a mathematical model for experimental estimation of the volumetric heat capacity and thermal conductivity of flat samples, in particular samples cut from potato tubers. The method involved using two pairs of samples, each of which includes the test sample and a reference sample. The pairs of samples were pre-cooled in a refrigerator to a temperature that was 10 to 15 °C below room temperature. Then, the samples were removed from the refrigerator and placed in an air thermostat at ambient temperature, with one pair of samples additionally blown with a weak air flow. Using a thermal imager, the surface temperatures of the samples were recorded. The temperature measurement results were processed using the proposed mathematical models. The temperature measurement results of the reference samples were used to determine the Bi numbers characterizing the heat exchange conditions on the surfaces of the test samples. Taking into account the found Bi values, the volumetric heat capacity and thermal conductivity were calculated using the formulas described in the article. The article also presents a diagram of the measuring device and a method for processing experimental data using the results of experiments as an example, where potato samples were used as the test samples, and polymethyl methacrylate samples were used as the reference samples. The studies were conducted at an ambient air temperature of 20 to 24 °C and at a Bi < 0.3. The specific heat capacity of the potato samples was in the range of 2120–3795 J/(kg·K), and the thermal conductivity was in the range of 0.17–0.5 W/(m·K) with a moisture content of 10–60%. Full article
(This article belongs to the Special Issue Mathematical Modeling and Study of Nonlinear Dynamic Processes)
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29 pages, 1961 KiB  
Article
An Explainable Framework Integrating Local Biplots and Gaussian Processes for Unemployment Rate Prediction in Colombia
by Diego Armando Pérez-Rosero, Diego Alejandro Manrique-Cabezas, Jennifer Carolina Triana-Martinez, Andrés Marino Álvarez-Meza and German Castellanos-Dominguez
Computation 2025, 13(5), 116; https://doi.org/10.3390/computation13050116 - 10 May 2025
Viewed by 165
Abstract
Addressing unemployment is essential for formulating effective public policies. In particular, socioeconomic and monetary variables serve as essential indicators for anticipating labor market trends, given their strong influence on employment dynamics and economic stability. However, effective unemployment rate prediction requires addressing the non-stationary [...] Read more.
Addressing unemployment is essential for formulating effective public policies. In particular, socioeconomic and monetary variables serve as essential indicators for anticipating labor market trends, given their strong influence on employment dynamics and economic stability. However, effective unemployment rate prediction requires addressing the non-stationary and non-linear characteristics of labor data. Equally important is the preservation of interpretability in both samples and features to ensure that forecasts can meaningfully inform public decision-making. Here, we provide an explainable framework integrating unsupervised and supervised machine learning to enhance unemployment rate prediction and interpretability. Our approach is threefold: (i) we gather a dataset for Colombian unemployment rate prediction including monetary and socioeconomic variables. (ii) Then, we used a Local Biplot technique from the widely recognized Uniform Manifold Approximation and Projection (UMAP) method along with local affine transformations as an unsupervised representation of non-stationary and non-linear data patterns in a simplified and comprehensible manner. (iii) A Gaussian Processes regressor with kernel-based feature relevance analysis is coupled as a supervised counterpart for both unemployment rate prediction and input feature importance analysis. We demonstrated the effectiveness of our proposed approach through a series of experiments conducted on our customized database focused on unemployment indicators in Colombia. Furthermore, we carried out a comparative analysis between traditional statistical techniques and modern machine learning methods. The results revealed that our framework significantly enhances both clustering and predictive performance, while also emphasizing the importance of input samples and feature selection in driving accurate outcomes. Full article
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27 pages, 6631 KiB  
Article
Three-Dimensional and Multiple Image Encryption Algorithm Using a Fractional-Order Chaotic System
by Ghader Ghasemi, Reza Parvaz and Yavar Khedmati Yengejeh
Computation 2025, 13(5), 115; https://doi.org/10.3390/computation13050115 - 10 May 2025
Viewed by 111
Abstract
The rapid development of communication in the last decade has heightened the necessity to create a secure platform for transferring data, including images, more than in previous years. One of the methods of secure image transmission is the encryption method. In this work, [...] Read more.
The rapid development of communication in the last decade has heightened the necessity to create a secure platform for transferring data, including images, more than in previous years. One of the methods of secure image transmission is the encryption method. In this work, an encryption algorithm for multiple images is introduced. In the first step of the proposed algorithm, a key generation algorithm based on a chaotic system and wavelet transform is introduced, and in the next step, the encryption algorithm is developed by introducing rearrange and shift functions based on a chaotic system. One of the most important tools used in the proposed algorithm is the hybrid chaotic system, which is obtained by fractional derivatives and the Cat map. Different types of tests used to study the behavior of this system demonstrate the efficiency of the proposed hybrid system. In the last step of the proposed method, various statistical and security tests, including histogram analysis, correlation coefficient analysis, data loss and noise attack simulations, have been performed on the proposed algorithm. The results show that the proposed algorithm performs well in secure transmission. Full article
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20 pages, 3647 KiB  
Article
Battery Sizing Method for Microgrids—A Colombian Application Case
by Andres Felipe Zamora-Muñoz, Martha Lucia Orozco-Gutierrez, Dany Mauricio Lopez-Santiago, Jhoan Alejandro Montenegro-Oviedo and Carlos Andres Ramos-Paja
Computation 2025, 13(5), 114; https://doi.org/10.3390/computation13050114 - 10 May 2025
Viewed by 150
Abstract
The introduction of renewable energy sources in microgrids increases energy reliability, especially in small communities that operate disconnected from the main power grid. A battery energy storage system (BESS) plays an important role in microgrids because it helps mitigate the problems caused by [...] Read more.
The introduction of renewable energy sources in microgrids increases energy reliability, especially in small communities that operate disconnected from the main power grid. A battery energy storage system (BESS) plays an important role in microgrids because it helps mitigate the problems caused by the variability of renewable energy sources, such as unattended demand and voltage instability. However, a BESS increases the cost of a microgrid due to the initial investment and maintenance, requiring a cost–benefit analysis to determine its size for each application. This paper addresses this problem by formulating a method that combines economic and technical approaches to provide favorable relations between costs and performances. Mixed integer linear programming (MILP) is used as optimization algorithm to size BESS, which is applied to an isolated community in Colombia located at Isla Múcura. The results indicate that the optimal BESS requires a maximum power of 17.6 kW and a capacity of 76.61 kWh, which is significantly smaller than the existing 480 kWh system. Thus, a reduction of 83.33% in the number of batteries is obtained. This optimized size reduces operational costs while maintaining technical reliability. The proposed method aims to solve an important problem concerning state policy and the universalization of electrical services, providing more opportunities to decision makers in minimizing the costs and efforts in the implementation of energy storage systems for isolated microgrids. Full article
(This article belongs to the Section Computational Engineering)
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15 pages, 1375 KiB  
Article
How Re-Infections and Newborns Can Impact Visible and Hidden Epidemic Dynamics?
by Igor Nesteruk
Computation 2025, 13(5), 113; https://doi.org/10.3390/computation13050113 - 9 May 2025
Viewed by 108
Abstract
Mathematical modeling allows taking into account registered and hidden infections to make correct predictions of epidemic dynamics and develop recommendations that can reduce the negative impact on public health and the economy. A model for visible and hidden epidemic dynamics (published by the [...] Read more.
Mathematical modeling allows taking into account registered and hidden infections to make correct predictions of epidemic dynamics and develop recommendations that can reduce the negative impact on public health and the economy. A model for visible and hidden epidemic dynamics (published by the author in February 2025) has been generalized to account for the effects of re-infection and newborns. An analysis of the equilibrium points, examples of numerical solutions, and comparisons with the dynamics of real epidemics are provided. A stable quasi-equilibrium for the particular case of almost completely hidden epidemics was also revealed. Numerical results and comparisons with the COVID-19 epidemic dynamics in Austria and South Korea showed that re-infections, newborns, and hidden cases make epidemics endless. Newborns can cause repeated epidemic waves even without re-infections. In particular, the next epidemic peak of pertussis in England is expected to occur in 2031. With the use of effective algorithms for parameter identification, the proposed approach can ensure effective predictions of visible and hidden numbers of cases and infectious and removed patients. Full article
(This article belongs to the Special Issue Artificial Intelligence Applications in Public Health: 2nd Edition)
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21 pages, 2407 KiB  
Article
A Novel Algorithm for the Decomposition of Non-Stationary Multidimensional and Multivariate Signals
by Roberto Cavassi, Antonio Cicone, Enza Pellegrino and Haomin Zhou
Computation 2025, 13(5), 112; https://doi.org/10.3390/computation13050112 - 8 May 2025
Viewed by 138
Abstract
The decomposition of a signal is a fundamental tool in many fields of research, including signal processing, geophysics, astrophysics, engineering, medicine, and many more. By breaking down complex signals into simpler oscillatory components, we can enhance the understanding and processing of the data, [...] Read more.
The decomposition of a signal is a fundamental tool in many fields of research, including signal processing, geophysics, astrophysics, engineering, medicine, and many more. By breaking down complex signals into simpler oscillatory components, we can enhance the understanding and processing of the data, unveiling hidden information contained in them. Traditional methods, such as Fourier analysis and wavelet transforms, which are effective in handling mono-dimensional stationary signals, struggle with non-stationary datasets and they require the selection of predefined basis functions. In contrast, the empirical mode decomposition (EMD) method and its variants, such as Iterative Filtering (IF), have emerged as effective non-linear approaches, adapting to signals without any need for a priori assumptions. To accelerate these methods, the Fast Iterative Filtering (FIF) algorithm was developed, and further extensions, such as Multivariate FIF (MvFIF) and Multidimensional FIF (FIF2), have been proposed to handle higher-dimensional data. In this work, we introduce the Multidimensional and Multivariate Fast Iterative Filtering (MdMvFIF) technique, an innovative method that extends FIF to handle data that varies simultaneously in space and time, like the ones sampled using sensor arrays. This new algorithm is capable of extracting Intrinsic Mode Functions (IMFs) from complex signals that vary in both space and time, overcoming limitations found in prior methods. The potentiality of the proposed method is demonstrated through applications to artificial and real-life signals, highlighting its versatility and effectiveness in decomposing multidimensional and multivariate non-stationary signals. The MdMvFIF method offers a powerful tool for advanced signal analysis across many scientific and engineering disciplines. Full article
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17 pages, 2664 KiB  
Article
Exploring the Chemical and Pharmaceutical Potential of Kapakahines A–G Using Conceptual Density Functional Theory-Based Computational Peptidology
by Norma Flores-Holguín, Juan Frau and Daniel Glossman-Mitnik
Computation 2025, 13(5), 111; https://doi.org/10.3390/computation13050111 - 7 May 2025
Viewed by 103
Abstract
Kapakahines A–G are natural products isolated from the marine sponge Carteriospongia sp., characterized by complex molecular architectures composed of fused rings and diverse functional groups. Preliminary studies have indicated that some of these peptides may exhibit cytotoxic and antitumor activities, which has prompted [...] Read more.
Kapakahines A–G are natural products isolated from the marine sponge Carteriospongia sp., characterized by complex molecular architectures composed of fused rings and diverse functional groups. Preliminary studies have indicated that some of these peptides may exhibit cytotoxic and antitumor activities, which has prompted interest in further exploring their chemical and pharmacokinetic properties. Computational chemistry—particularly Conceptual Density Functional Theory (CDFT)-based Computational Peptidology (CP)—offers a valuable framework for investigating such compounds. In this study, the CDFT-CP approach is applied to analyze the structural and electronic properties of Kapakahines A–G. Alongside the calculation of global and local reactivity descriptors, predicted ADMET (Absorption, Distribution, Metabolism, Excretion, and Toxicity) profiles and pharmacokinetic parameters, including pKa and LogP, are evaluated. The integrated computational analysis provides insights into the stability, reactivity, and potential drug-like behavior of these marine-derived cyclopeptides and contributes to the theoretical groundwork for future studies aimed at optimizing their bioactivity and safety profiles. Full article
(This article belongs to the Section Computational Chemistry)
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27 pages, 561 KiB  
Article
An Algorithm Based on Connectivity Properties for Finding Cycles and Paths on Kidney Exchange Compatibility Graphs
by Roger Z. Ríos-Mercado, L. Carolina Riascos-Álvarez and Jonathan F. Bard
Computation 2025, 13(5), 110; https://doi.org/10.3390/computation13050110 - 6 May 2025
Viewed by 129
Abstract
Kidney-paired donation programs assist patients in need of a kidney to swap their incompatible donor with another incompatible patient–donor pair for a suitable kidney in return. The kidney exchange problem (KEP) is a mathematical optimization problem that consists of finding the maximum set [...] Read more.
Kidney-paired donation programs assist patients in need of a kidney to swap their incompatible donor with another incompatible patient–donor pair for a suitable kidney in return. The kidney exchange problem (KEP) is a mathematical optimization problem that consists of finding the maximum set of matches in a directed graph representing the pool of incompatible pairs. Depending on the specific framework, these matches can come in the form of (bounded) directed cycles or directed paths. This gives rise to a family of KEP models that have been studied over the past few years. Several of these models require an exponential number of constraints to eliminate cycles and chains that exceed a given length. In this paper, we present enhancements to a subset of existing models that exploit the connectivity properties of the underlying graphs, thereby rendering more compact and tractable models in both cycle-only and cycle-and-chain versions. In addition, an efficient algorithm is developed for detecting violated constraints and solving the problem. To assess the value of our enhanced models and algorithm, an extensive computational study was carried out comparing with existing formulations. The results demonstrated the effectiveness of the proposed approach. For example, among the main findings for edge-based cycle-only models, the proposed (*PRE(i)) model uses a new set of constraints and a small subset of the full set of length-k paths that are included in the edge formulation. The proposed model was observed to achieve a more than 98% reduction in the number of such paths among all tested instances. With respect to cycle-and-chain formulations, the proposed (*ReSPLIT) model outperformed Anderson’s arc-based (AA) formulation and the path constrained-TSP formulation on all instances that we tested. In particular, when tested on a difficult sets of instances from the literature, the proposed (*ReSPLIT) model provided the best results compared to the AA and PC-based models. Full article
(This article belongs to the Section Computational Social Science)
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18 pages, 591 KiB  
Article
Research on a Method for Identifying Key Fault Information in Substations
by Pan Zhang, Lei Guo, Zhicheng Huang, Zhoupeng Rao, Ying Zhang, Zhi Sun, Rui Xu and Deng Li
Computation 2025, 13(5), 109; https://doi.org/10.3390/computation13050109 - 6 May 2025
Viewed by 148
Abstract
The identification of critical fault information plays a crucial role in ensuring the reliability and stability of power systems. However, existing fault-identification technologies heavily rely on high-dimensional sensor data, which often contain redundant and noisy information. Moreover, conventional data preprocessing approaches typically employ [...] Read more.
The identification of critical fault information plays a crucial role in ensuring the reliability and stability of power systems. However, existing fault-identification technologies heavily rely on high-dimensional sensor data, which often contain redundant and noisy information. Moreover, conventional data preprocessing approaches typically employ fixed time windows, neglecting variations in fault characteristics under different system states. This limitation may lead to incomplete feature selection and ineffective dimensionality reduction, ultimately affecting the accuracy of fault classification. To address these challenges, this study proposes a method of critical fault information identification that integrates a scalable time window with Principal Component Analysis (PCA). The proposed method dynamically adjusts the time window size based on real-time system conditions, ensuring more flexible data capture under diverse fault scenarios. Simultaneously, PCA is employed to reduce dimensionality, extract representative features, and remove redundant noise, thereby enhancing the quality of the extracted fault information. Furthermore, this approach lays a solid foundation for the subsequent application of deep learning-based fault-diagnosis techniques. By improving feature extraction and reducing computational complexity, the proposed method effectively alleviates the workload of operation and maintenance personnel while enhancing fault classification accuracy. Our experimental results demonstrate that the proposed method significantly improves the precision and robustness of fault identification in power systems. Full article
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41 pages, 6681 KiB  
Article
AraEyebility: Eye-Tracking Data for Arabic Text Readability
by Ibtehal Baazeem, Hend Al-Khalifa and Abdulmalik Al-Salman
Computation 2025, 13(5), 108; https://doi.org/10.3390/computation13050108 - 5 May 2025
Viewed by 482
Abstract
Assessing text readability is important for helping language learners and readers select texts that match their proficiency levels. Research in cognitive psychology, which uses behavioral data such as eye-tracking and electroencephalogram signals, has shown its effectiveness in detecting cognitive activities that correlate with [...] Read more.
Assessing text readability is important for helping language learners and readers select texts that match their proficiency levels. Research in cognitive psychology, which uses behavioral data such as eye-tracking and electroencephalogram signals, has shown its effectiveness in detecting cognitive activities that correlate with text difficulty during reading. However, Arabic, with its distinctive linguistic characteristics, presents unique challenges in readability assessment using cognitive data. While behavioral data have been employed in readability assessments, their full potential, particularly in Arabic contexts, remains underexplored. This paper presents the development of the first Arabic eye-tracking corpus, comprising eye movement data collected from Arabic-speaking participants, with a total of 57,617 words. Subsequently, this corpus can be utilized to evaluate a broad spectrum of text-based and gaze-based features, employing machine learning and deep learning methods to improve Arabic readability assessments by integrating cognitive data into the readability assessment process. Full article
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15 pages, 1720 KiB  
Article
State Observer for Deflections in Rectangular Flat Plates Simply Supported Subjected to Uniform and Hydrostatic Pressure
by Juan P. Cardona, José U. Castellanos and Luis C. Gutiérrez
Computation 2025, 13(5), 107; https://doi.org/10.3390/computation13050107 - 30 Apr 2025
Viewed by 189
Abstract
The present work aims to validate the computational simulation model that determines the static deflection experienced by rectangular flat plates along the longest edge when subjected to uniform and hydrostatic pressures, proposed as a state observer for active control. The plates are isotropic [...] Read more.
The present work aims to validate the computational simulation model that determines the static deflection experienced by rectangular flat plates along the longest edge when subjected to uniform and hydrostatic pressures, proposed as a state observer for active control. The plates are isotropic and simply supported on their four edges. The pressures do not exceed the plate material’s elastic limit. The solutions in the analytical form of the partial differential equation of flat plates established by Kirchoff theory are first determined by Fourier double series. On the other hand, simulations are performed using the Finite Element Computational Model (MEF) using ANSYS Workbench17 software. Full article
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38 pages, 2327 KiB  
Article
Supervised Machine Learning Insights into Social and Linguistic Influences on Cesarean Rates in Luxembourg
by Prasad Adhav and María Bélen Farias
Computation 2025, 13(5), 106; https://doi.org/10.3390/computation13050106 - 30 Apr 2025
Viewed by 213
Abstract
Cesarean sections (CSs) are essential in certain medical contexts but, when overused, can carry risks for both the mother and child. In the unique multilingual landscape of Luxembourg, this study explores whether non-medical factors—such as the language spoken—affect CS rates. Through a survey [...] Read more.
Cesarean sections (CSs) are essential in certain medical contexts but, when overused, can carry risks for both the mother and child. In the unique multilingual landscape of Luxembourg, this study explores whether non-medical factors—such as the language spoken—affect CS rates. Through a survey conducted with women in Luxembourg, we first applied statistical methods to investigate the influence of various social and linguistic parameters on CS. Additionally, we explored how these factors relate to the feelings of happiness and respect women experience during childbirth. Subsequently, we employed four machine learning models to predict CS based on the survey data. Our findings reveal that women who speak Spanish have a statistically higher likelihood of undergoing a CS than women that do not report speaking that language. Furthermore, those who had CS report feeling less happy and respected compared to those with vaginal births. With both limited and augmented data, our models achieve an average accuracy of approximately 81% in predicting CS. While this study serves as an initial exploration into the social aspects of childbirth, it underscores the need for larger-scale studies to deepen our understanding and to inform policy-makers and health practitioners that support women during their pregnancies and births. This preliminary research advocates for further investigation to address this complex social issue comprehensively. Full article
(This article belongs to the Section Computational Social Science)
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19 pages, 3751 KiB  
Article
A Novel Methodology for Scrutinizing Periodic Solutions of Some Physical Highly Nonlinear Oscillators
by Gamal M. Ismail, Galal M. Moatimid, Stylianos V. Kontomaris and Livija Cveticanin
Computation 2025, 13(5), 105; https://doi.org/10.3390/computation13050105 - 28 Apr 2025
Viewed by 239
Abstract
The study offers a comprehensive investigation of periodic solutions in highly nonlinear oscillator systems, employing advanced analytical and numerical techniques. The motivation stems from the urgent need to understand complex dynamical behaviors in physics and engineering, where traditional linear approximations fall short. This [...] Read more.
The study offers a comprehensive investigation of periodic solutions in highly nonlinear oscillator systems, employing advanced analytical and numerical techniques. The motivation stems from the urgent need to understand complex dynamical behaviors in physics and engineering, where traditional linear approximations fall short. This work precisely applies He’s Frequency Formula (HFF) to provide theoretical insights into certain classes of strongly nonlinear oscillators, as illustrated through five broad examples drawn from various scientific and engineering disciplines. Additionally, the novelty of the present work lies in reducing the required time compared to the classical perturbation techniques that are widely employed in this field. The proposed non-perturbative approach (NPA) effectively converts nonlinear ordinary differential equations (ODEs) into linear ones, equivalent to simple harmonic motion. This method yields a new frequency approximation that aligns closely with the numerical results, often outperforming existing approximation techniques in terms of accuracy. To aid readers, the NPA is thoroughly explained, and its theoretical predictions are validated through numerical simulations using Mathematica Software (MS). An excellent agreement between the theoretical and numerical responses highlights the robustness of this method. Furthermore, the NPA enables a detailed stability analysis, an area where traditional methods frequently underperform. Due to its flexibility and effectiveness, the NPA presents a powerful and efficient tool for analyzing highly nonlinear oscillators across various fields of engineering and applied science. Full article
(This article belongs to the Special Issue Numerical Simulation of Nanofluid Flow in Porous Media)
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24 pages, 3375 KiB  
Article
Fractional-Order Modeling of Sediment Transport and Coastal Erosion Mitigation in Shorelines Under Extreme Climate Conditions: A Case Study in Iraq
by Ibtisam Aldawish and Rabha W. Ibrahim
Computation 2025, 13(5), 104; https://doi.org/10.3390/computation13050104 - 27 Apr 2025
Viewed by 158
Abstract
Coastal erosion and sediment transport dynamics in Iraq’s shoreline are increasingly affected by extreme climate conditions, including rising sea levels and intensified storms. This study introduces a novel fractional-order sediment transport model, incorporating a modified gamma function-based differential operator to accurately describe erosion [...] Read more.
Coastal erosion and sediment transport dynamics in Iraq’s shoreline are increasingly affected by extreme climate conditions, including rising sea levels and intensified storms. This study introduces a novel fractional-order sediment transport model, incorporating a modified gamma function-based differential operator to accurately describe erosion rates and stabilization effects. The proposed model evaluates two key stabilization approaches: artificial stabilization (breakwaters and artificial reefs) and bio-engineering solutions (coral reefs, sea-grass, and salt marshes). Numerical simulations reveal that the proposed structures provide moderate sediment retention but degrade over time, leading to diminishing effectiveness. In contrast, bio-engineering solutions demonstrate higher long-term resilience, as natural ecosystems self-repair and adapt to changing environmental conditions. Under extreme climate scenarios, enhanced bio-engineering retains 55% more sediment than no intervention, compared to 35% retention with artificial stabilization.The findings highlight the potential of hybrid coastal protection strategies combining artificial and bio-based stabilization. Future work includes optimizing intervention designs, incorporating localized field data from Iraq’s coastal zones, and assessing cost-effectiveness for large-scale implementation. Full article
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31 pages, 4116 KiB  
Article
Parallel Simulation Using Reactive Streams: Graph-Based Approach for Dynamic Modeling and Optimization
by Oleksii Sirotkin, Arsentii Prymushko, Ivan Puchko, Hryhoriy Kravtsov, Mykola Yaroshynskyi and Volodymyr Artemchuk
Computation 2025, 13(5), 103; https://doi.org/10.3390/computation13050103 - 26 Apr 2025
Viewed by 214
Abstract
Modern computational models tend to become more and more complex, especially in fields like computational biology, physical modeling, social simulation, and others. With the increasing complexity of simulations, modern computational architectures demand efficient parallel execution strategies. This paper proposes a novel approach leveraging [...] Read more.
Modern computational models tend to become more and more complex, especially in fields like computational biology, physical modeling, social simulation, and others. With the increasing complexity of simulations, modern computational architectures demand efficient parallel execution strategies. This paper proposes a novel approach leveraging the reactive stream paradigm as a general-purpose synchronization protocol for parallel simulation. We introduce a method to construct simulation graphs from predefined transition functions, ensuring modularity and reusability. Additionally, we outline strategies for graph optimization and interactive simulation through push and pull patterns. The resulting computational graph, implemented using reactive streams, offers a scalable framework for parallel computation. Through theoretical analysis and practical implementation, we demonstrate the feasibility of this approach, highlighting its advantages over traditional parallel simulation methods. Finally, we discuss future challenges, including automatic graph construction, fault tolerance, and optimization strategies, as key areas for further research. Full article
(This article belongs to the Section Computational Engineering)
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15 pages, 1206 KiB  
Article
A Simplified Fish School Search Algorithm for Continuous Single-Objective Optimization
by Elliackin Figueiredo, Clodomir Santana, Hugo Valadares Siqueira, Mariana Macedo, Attilio Converti, Anu Gokhale and Carmelo Bastos-Filho
Computation 2025, 13(5), 102; https://doi.org/10.3390/computation13050102 - 25 Apr 2025
Viewed by 189
Abstract
The Fish School Search (FSS) algorithm is a metaheuristic known for its distinctive exploration and exploitation operators and cumulative success representation approach. Despite its success across various problem domains, the FSS presents issues due to its high number of parameters, making its performance [...] Read more.
The Fish School Search (FSS) algorithm is a metaheuristic known for its distinctive exploration and exploitation operators and cumulative success representation approach. Despite its success across various problem domains, the FSS presents issues due to its high number of parameters, making its performance susceptible to improper parameterization. Additionally, the interplay between its operators requires a sequential execution in a specific order, requiring two fitness evaluations per iteration for each individual. This operator’s intricacy and the number of fitness evaluations pose the issue of costly fitness functions and inhibit parallelization. To address these challenges, this paper proposes a Simplified Fish School Search (SFSS) algorithm that preserves the core features of the original FSS while redesigning the fish movement operators and introducing a new turbulence mechanism to enhance population diversity and robustness against stagnation. The SFSS also reduces the number of fitness evaluations per iteration and minimizes the algorithm’s parameter set. Computational experiments were conducted using a benchmark suite from the CEC 2017 competition to compare the SFSS with the traditional FSS and five other well-known metaheuristics. The SFSS outperformed the FSS in 84% of the problems and achieved the best results among all algorithms in 10 of the 26 problems. Full article
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