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Search Results (2,269)

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Keywords = model-driven design

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15 pages, 1833 KiB  
Article
A Systematic Literature Review on Energy Efficiency Analysis of Building Energy Management
by Minglu Fang, Mohd Saidin Misnan and Nur Hajarul Falahi Abdul Halim
Buildings 2024, 14(10), 3136; https://doi.org/10.3390/buildings14103136 (registering DOI) - 1 Oct 2024
Abstract
Government agencies, energy consumers, and other societal groups have all shown concern and attention for the energy management of buildings. Relevant statistical data, however, indicate that most public buildings continue to consume large amounts of energy overall and that the issues of low [...] Read more.
Government agencies, energy consumers, and other societal groups have all shown concern and attention for the energy management of buildings. Relevant statistical data, however, indicate that most public buildings continue to consume large amounts of energy overall and that the issues of low energy usage and energy waste have not materially improved. As a result, this study reviewed the state of progress and potential directions for future research in the field of building energy management in public buildings using a data-driven approach. Relevant studies were obtained from three databases—Web of Science, Scopus, and China National Knowledge Infrastructure—based on certain search phrases. The text mining program VOS viewer was then used to examine the material. We provide a thorough examination of the study techniques and material, as well as a visual representation of the keywords and current state of the field. According to this study, the range of data processing outcomes; the flexibility of research system standards; and the availability of a comprehensive, unified assessment system are the main factors contributing to the practical issues facing building energy management today. Based on the geographic distribution and state of energy development, this study is the first to examine possible research avenues for building energy management in public buildings through cross-fusion research on passive energy-saving design and subjective behavioral energy-saving. It offers a foundation for developing the building energy management system best practice model in the future. Full article
(This article belongs to the Section Building Energy, Physics, Environment, and Systems)
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<p>PRISMA 2020 protocol adopted for this study.</p>
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<p>Mapping of co-occurrence of keywords.</p>
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<p>Statistical chart of the quantity of each keyword.</p>
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<p>Map of keywords based on publication dates.</p>
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<p>Statistical chart of building type quantity.</p>
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<p>Number of articles published in different regions.</p>
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23 pages, 532 KiB  
Review
Application of the Hub-and-Spoke Model in Antimicrobial Stewardship Programmes: A Scoping Review
by Ayesha Iqbal, Yuhashinee Kumaradev, Gizem Gülpinar, Claire Brandish, Maxencia Nabiryo, Frances Garraghan, Helena Rosado and Victoria Rutter
BioMed 2024, 4(4), 372-394; https://doi.org/10.3390/biomed4040030 (registering DOI) - 1 Oct 2024
Abstract
Background: The hub-and-spoke model (HSM) offers a framework for efficient healthcare service delivery. This scoping review seeks to explore the implementation and effectiveness of the HSM in antimicrobial stewardship (AMS) programmes. Methods: The Preferred Reporting Items for Systematic Reviews and Meta-Analyses Extension for [...] Read more.
Background: The hub-and-spoke model (HSM) offers a framework for efficient healthcare service delivery. This scoping review seeks to explore the implementation and effectiveness of the HSM in antimicrobial stewardship (AMS) programmes. Methods: The Preferred Reporting Items for Systematic Reviews and Meta-Analyses Extension for Scoping Reviews (PRISMA-ScR) reporting guideline was followed. A systematic search was conducted in four electronic databases (PubMed, Medline, Cochrane Library, and Google Scholar) from inception until January 2024. Studies where the HSM was used for delivering any AMS activity, intervention, or action, were included. No study-specific filters were applied and all populations, study designs, and health settings were included. Data screening and selection were achieved using Rayyan. Three authors independently screened studies, with conflicts resolved by a fourth author. Data were narratively synthesised. Standard appraisal tools were impractical; however, critical evaluation of data collection and outcome reporting was ensured. Results: Out of 1438 articles, three were included in the scoping review. The primary interventions utilising the HSM in AMS involved reducing antibiotic misuse, training healthcare professionals, case-based learning, establishing AMS programmes, developing antibiograms, and formulating policies or guidelines pertinent to AMS. The studies demonstrated significant clinical improvements in AMS. Clinical outcomes from the studies include a significant reduction in antimicrobial usage and improved antibiotic management, with a notable decrease in days on antimicrobial therapy and increased antibiotic de-escalation. Key facilitators for AMS programme success were tailored education, collaborative learning, strong leadership, strategic practices, and data-driven decisions. Key barriers were leadership challenges, change resistance, knowledge gaps, inadequate data systems, resource limitations, and technological constraints. Conclusions: The review identified a literature gap in HSM use in AMS programmes. Further studies are needed to assess HSM’s effectiveness, feasibility, and cost-effectiveness in AMS contexts. Full article
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<p>PRISMA diagram on the identification and selection of articles.</p>
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16 pages, 3000 KiB  
Article
Data-Driven Model-Free Adaptive Containment Control for Uncertain Rehabilitation Exoskeleton Robots with Input Constraints
by Xinglong Pei, Xiaoke Fang, Liqun Wen, Yan Zhang and Jianhui Wang
Actuators 2024, 13(10), 382; https://doi.org/10.3390/act13100382 (registering DOI) - 1 Oct 2024
Abstract
This paper presents a data-driven model-free adaptive containment control (MFACC) scheme for uncertain rehabilitation exoskeleton robots, where the robotic exoskeleton dynamics are uncertain with saturation constraints. To handle uncertainties of the robotic dynamics, a model-free adaptive control (MFAC) strategy is established by linearizing [...] Read more.
This paper presents a data-driven model-free adaptive containment control (MFACC) scheme for uncertain rehabilitation exoskeleton robots, where the robotic exoskeleton dynamics are uncertain with saturation constraints. To handle uncertainties of the robotic dynamics, a model-free adaptive control (MFAC) strategy is established by linearizing the robotic exoskeleton dynamics into an equivalent data model. Considering the integral additive effect of the traditional MFAC method, an improved MFAC controller is designed in this paper. Since actuators with saturation constraints constantly affect the safety of patients during rehabilitation training, we construct a new criterion function with active constraints for the critical function of the MFAC algorithm and adopt the Hildreth quadratic programming algorithm to find the constrained optimal solution to overcome this limitation. The proposed MFACC scheme is rigorously proven by the compression mapping method to demonstrate model-free stability. Finally, the proposed control scheme is verified to be effective by simulation studies of the robotic SimMechanics model. Full article
(This article belongs to the Section Actuators for Robotics)
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<p>The block diagram of the FFDL−MFACC scheme.</p>
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<p>The adaptive observer−based MFAC simulation results of 3−DOF. (<b>a</b>) Trajectory tracking y<sub>1</sub>. (<b>b</b>) Trajectory tracking y<sub>2</sub>. (<b>c</b>) Trajectory tracking y<sub>3</sub>. (<b>d</b>) Control inputs u<sub>1</sub>−u<sub>3</sub>.</p>
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<p>The FFDL−MFACC simulation results of 3−DOF. (<b>a</b>) Trajectory tracking y<sub>1</sub>. (<b>b</b>) Trajectory tracking y<sub>2</sub>. (<b>c</b>) Trajectory tracking y<sub>3</sub>. (<b>d</b>) Control inputs ∆u<sub>1</sub>−∆u<sub>3</sub>.</p>
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<p>The ASMC simulation results of 3−DOF. (<b>a</b>) Trajectory tracking y<sub>1</sub>. (<b>b</b>) Trajectory tracking y<sub>2</sub>. (<b>c</b>) Trajectory tracking y<sub>3</sub>. (<b>d</b>) Control inputs u<sub>1</sub>−u<sub>3</sub>.</p>
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<p>The FFDL−MFACC with the external payload torque simulation results of 3−DOF. (<b>a</b>) Trajectory tracking y<sub>1</sub>. (<b>b</b>) Trajectory tracking y<sub>2</sub>. (<b>c</b>) Trajectory tracking y<sub>3</sub>. (<b>d</b>) Control inputs ∆u<sub>1</sub>−∆u<sub>3</sub>.</p>
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<p>The FFDL−MFACC simulation results of 5−DOF. (<b>a</b>) Trajectory tracking y<sub>1</sub>. (<b>b</b>) Trajectory tracking y<sub>2</sub>. (<b>c</b>) Trajectory tracking y<sub>3</sub>. (<b>d</b>) Trajectory tracking y<sub>4</sub>. (<b>e</b>) Trajectory tracking y<sub>5</sub>. (<b>f</b>) Control inputs ∆u<sub>1</sub>−∆u<sub>5</sub>.</p>
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22 pages, 3636 KiB  
Article
Experimental Study on the Time-Dependent Resistance of Open-Ended Steel Piles in Sand
by Sven Manthey, Stefan Vogt, Roberto Cudmani and Mussie Kidane
Geotechnics 2024, 4(4), 985-1006; https://doi.org/10.3390/geotechnics4040050 - 30 Sep 2024
Abstract
Open-ended steel piles are commonly used as the foundation for offshore structures. Numerous model and field tests have demonstrated a time-dependent increase in the resistance of these piles, a phenomenon referred to as pile ageing or pile setup. Additionally, for open-ended steel piles [...] Read more.
Open-ended steel piles are commonly used as the foundation for offshore structures. Numerous model and field tests have demonstrated a time-dependent increase in the resistance of these piles, a phenomenon referred to as pile ageing or pile setup. Additionally, for open-ended steel piles with comparably small diameters, soil plugging enhances the resistance against axial compressive loads. Realistically predicting these effects is necessary for their reliable incorporation into design practice. This contribution presents static compression and tension pile load testing conducted in an experimental pit filled with wet, uniformly graded silica sand. In total, twelve piles (5.5 m, 325 mm) were driven into homogeneously compacted sand using a pneumatic impact hammer. Firstly, static compression pile load testing was executed at various times after installation. Subsequently, static tension pile load tests were carried out. The results of the static compression pile load tests indicate that the compressive resistance doubles over an ageing period of 64 weeks. The experimental investigations of the effect of soil plugging showed marginal soil plugging during pile installation, but a significant influence of the soil plug on the compressive resistance. Full article
16 pages, 10687 KiB  
Article
Discovering Photoswitchable Molecules for Drug Delivery with Large Language Models and Chemist Instruction Training
by Junjie Hu, Peng Wu, Yulin Li, Qi Li, Shiyi Wang, Yang Liu, Kun Qian and Guang Yang
Pharmaceuticals 2024, 17(10), 1300; https://doi.org/10.3390/ph17101300 - 30 Sep 2024
Abstract
Background: As large language models continue to expand in size and diversity, their substantial potential and the relevance of their applications are increasingly being acknowledged. The rapid advancement of these models also holds profound implications for the long-term design of stimulus-responsive materials used [...] Read more.
Background: As large language models continue to expand in size and diversity, their substantial potential and the relevance of their applications are increasingly being acknowledged. The rapid advancement of these models also holds profound implications for the long-term design of stimulus-responsive materials used in drug delivery. Methods: The large model used Hugging Face’s Transformers package with BigBird, Gemma, and GPT NeoX architectures. Pre-training used the PubChem dataset, and fine-tuning used QM7b. Chemist instruction training was based on Direct Preference Optimization. Drug Likeness, Synthetic Accessibility, and PageRank Scores were used to filter molecules. All computational chemistry simulations were performed using ORCA and Time-Dependent Density-Functional Theory. Results: To optimize large models for extensive dataset processing and comprehensive learning akin to a chemist’s intuition, the integration of deeper chemical insights is imperative. Our study initially compared the performance of BigBird, Gemma, GPT NeoX, and others, specifically focusing on the design of photoresponsive drug delivery molecules. We gathered excitation energy data through computational chemistry tools and further investigated light-driven isomerization reactions as a critical mechanism in drug delivery. Additionally, we explored the effectiveness of incorporating human feedback into reinforcement learning to imbue large models with chemical intuition, enhancing their understanding of relationships involving -N=N- groups in the photoisomerization transitions of photoresponsive molecules. Conclusions: We implemented an efficient design process based on structural knowledge and data, driven by large language model technology, to obtain a candidate dataset of specific photoswitchable molecules. However, the lack of specialized domain datasets remains a challenge for maximizing model performance. Full article
(This article belongs to the Section Pharmaceutical Technology)
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<p>Workflow for large language models on photoresponsive isomer molecules: Pretraining and fine-tuning of the large language model, screening of generated content, quantum chemical simulation of molecular properties and mechanisms, and reinforcement learning with human feedback.</p>
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<p>The molecular content generated by the Pre-trained Language Models (PLMs). Its visualization is based on T-SNE. The PLMs used here include BigBird, Gemma, and GPT NeoX, represented by green dots for BigBird, indigo crosses for Gemma, and dark blue triangles for GPT NeoX.</p>
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<p>The evaluation of generative molecules. (<b>a</b>,<b>b</b>) The QED and SA scores of generative molecules for BigBird, Gemma, and GPT NeoX, respectively. Here, the data for BigBird are represented in orange-red, the data for Gemma are represented in indigo blue, and the data for GPT NeoX are represented in purple. (<b>c</b>,<b>d</b>) The chemical structures of the molecules ranked by SA and QED scores, respectively.</p>
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<p>Molecule recommendation based on PageRank. (<b>a</b>) Adjacency matrix of molecular features, which is also used to implement knowledge graph networks of PageRank. (<b>b</b>) The chemical structures of the top 20 molecules ranked by PageRank score.</p>
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<p>Potential energy diagrams along the isomerisation between cis and trans conformations via the rotation of dihedral (N1-N2-N3-C4) on S0, S1, and S2 states in the solvation of water. Characters 1, 2, 3, and 4 represent the four vertices of a dihedral angle. In the photocatalytic isomerization process of the molecule shown in this Figure, the initial state (cis), transition state (<math display="inline"><semantics> <mrow> <mo>Δ</mo> <mi>E</mi> </mrow> </semantics></math>), and final state (trans) are illustrated. The geometric coordinate data corresponding to these states have been added to <a href="#app1-pharmaceuticals-17-01300" class="html-app">Appendix A</a>.</p>
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<p>The workflow of per-trained GPT NeoX with DPO trainer.</p>
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<p>The workflow of intelligent photoresponsive molecules. (<b>a</b>) Description of the layers in Large Language Models. (<b>b</b>) The post-processing of molecules generated by Large Language Models.</p>
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<p>The Block sparse attention of BigBird.</p>
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<p>Multi-query attention.</p>
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<p>Flash attention.</p>
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<p>Rotary embedding.</p>
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22 pages, 4532 KiB  
Article
An Intelligent Decision-Making Approach for Multi-Ship Traffic Conflict Mitigation from the Perspective of Maritime Surveillance
by Shaobo Wang, Yiyang Zou and Xiaohui Wang
J. Mar. Sci. Eng. 2024, 12(10), 1719; https://doi.org/10.3390/jmse12101719 - 30 Sep 2024
Abstract
Potential multi-ship conflict situations in coastal or near-shore port areas have always been one of the important factors affecting ship navigation safety and a key target of maritime traffic regulatory authorities. In recent years, with the continuous development and integration of various emerging [...] Read more.
Potential multi-ship conflict situations in coastal or near-shore port areas have always been one of the important factors affecting ship navigation safety and a key target of maritime traffic regulatory authorities. In recent years, with the continuous development and integration of various emerging technologies in the maritime field, maritime traffic supervision has also shown a trend of intelligent and autonomous development. The traditional supervision method dominated by human experience is evolving towards data and model-driven practices. In order to solve the problem of ship navigation safety supervision under multi-ship conflict scenarios, it is urgent to build an intelligent conflict mitigation decision-making model. Therefore, this paper designs a novel risk mitigation decision-making model for multi-ship conflict scenarios from the perspective of maritime supervision. The model proposed in this paper first extracts high-density ship clusters based on AIS (Automatic Identification System) data and uses the MCD (Mean Core Density) and PRM (Proportion of Relative Motion) as feature indicators to further mine potential multi-ship conflict scenarios. Finally, a global optimization decision-making model is constructed to effectively mitigate conflict risks. Experimental verification shows that the intelligent decision-making model for the mitigation of maritime traffic conflict proposed in this paper can autonomously identify conflict scenarios and make reasonable decisions in real time. It can effectively ensure the navigation safety of ships in multi-ship conflict scenarios and further improve the supervision level of maritime departments. Full article
(This article belongs to the Section Ocean Engineering)
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<p>The overall framework of the proposed approach.</p>
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<p>Illustration for the converging and separating state between ships.</p>
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<p>The AIS data used in this paper.</p>
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<p>Clustering results of ship density based on improved OPTICS.</p>
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<p>Statistical chart of reachable distance.</p>
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<p>Two ship conflict areas.</p>
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<p>Simulation of conflict mitigation strategy in ID-1 scenario.</p>
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<p>Record of relative distance between ships in ID-1 scenario.</p>
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<p>Simulation of conflict mitigation strategy in ID-2 scenario.</p>
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<p>Record of relative distance between ships in ID-2 scenario.</p>
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40 pages, 6030 KiB  
Review
Revolutionizing Molecular Design for Innovative Therapeutic Applications through Artificial Intelligence
by Ahrum Son, Jongham Park, Woojin Kim, Yoonki Yoon, Sangwoon Lee, Yongho Park and Hyunsoo Kim
Molecules 2024, 29(19), 4626; https://doi.org/10.3390/molecules29194626 - 29 Sep 2024
Abstract
The field of computational protein engineering has been transformed by recent advancements in machine learning, artificial intelligence, and molecular modeling, enabling the design of proteins with unprecedented precision and functionality. Computational methods now play a crucial role in enhancing the stability, activity, and [...] Read more.
The field of computational protein engineering has been transformed by recent advancements in machine learning, artificial intelligence, and molecular modeling, enabling the design of proteins with unprecedented precision and functionality. Computational methods now play a crucial role in enhancing the stability, activity, and specificity of proteins for diverse applications in biotechnology and medicine. Techniques such as deep learning, reinforcement learning, and transfer learning have dramatically improved protein structure prediction, optimization of binding affinities, and enzyme design. These innovations have streamlined the process of protein engineering by allowing the rapid generation of targeted libraries, reducing experimental sampling, and enabling the rational design of proteins with tailored properties. Furthermore, the integration of computational approaches with high-throughput experimental techniques has facilitated the development of multifunctional proteins and novel therapeutics. However, challenges remain in bridging the gap between computational predictions and experimental validation and in addressing ethical concerns related to AI-driven protein design. This review provides a comprehensive overview of the current state and future directions of computational methods in protein engineering, emphasizing their transformative potential in creating next-generation biologics and advancing synthetic biology. Full article
(This article belongs to the Special Issue Computational Insights into Protein Engineering and Molecular Design)
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<p>Development and application of AI algorithms in biotechnology. (<b>A</b>,<b>B</b>) Various AI algorithms significantly contribute to the development of biotechnology. Representatively, CNNs (Convolutional Neural Networks) are utilized for protein structure prediction through the prediction of distances and contact maps between residues. Additionally, RNNs (Recurrent Neural Networks) play a crucial role in sequence optimization through temporal relationship and sequential pattern modeling. (<b>C</b>) Recently, algorithms such as GAN (Generative Adversarial Network), RL (reinforcement learning), transfer learning, and few-shot learning have demonstrated their efficiency in modeling protein structures and interactions. These advanced algorithms are being utilized to overcome limitations in data collection required for model training, as well as limitations in designing new proteins. (<b>D</b>) Explainable AI (XAI) provides transparency and insight into modeling results by elucidating the decision-making process behind the vague “black box” judgment criteria of existing AI-based predictive models. Advances in AI algorithms have significant progressed protein engineering. However, they still require experimental validation. The integration of domain expertise and AI-based methodologies, also known as informed AI, can potentially enhance model efficiency and reliability and provide more accurate insights consistent with validated domain knowledge.</p>
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<p>This figure illustrates the advanced computational techniques used in protein structure prediction, ligand–protein interaction modeling, and enzyme engineering. (<b>A</b>) Homology modeling (<b>left image</b>) infers the structure of a protein with an unknown structure by using the structure of a related sequence, based on the observation that proteins with similar sequences tend to have similar structures, while threading techniques (<b>right image</b>) predict a new structure by scoring the alignment of the target sequence against a template library with protein fold information when no structurally similar sequences are available; both methods are utilized for protein structure prediction in the absence of experimental data. (<b>B</b>) Quantum mechanics is used to predict the interactions between a ligand and a protein, while molecular mechanics is applied to model the interactions between a protein and its surrounding environment. The combined use of these two approaches, known as a hybrid method, has been enhanced by recent advancements in parallel computing technologies, overcoming previous limitations and contributing to the development of high-success-rate drugs. (<b>C</b>) The diagram on the left illustrates the process of aligning various protein sequences, enabling researchers to extract information more efficiently from refined sequences. Phylogenetic analysis allows for the determination of relative distances between elements, and by integrating MSA (Multiple Sequence Alignment) with phylogenetic approaches, information can be analyzed more effectively. (<b>D</b>) Structure-based design methods (<b>left</b>) are used for protein–ligand binding and provide examples of various underlying analytical techniques. Sequence-based design methods (<b>right</b>) are primarily applied to protein–protein interactions and can be broadly categorized into gene and protein sequence analysis. (<b>E</b>) Applying machine learning to enzyme engineering allows for predicting enzyme activity based on library data, improving enzyme stability, and facilitating enzyme development. It also helps explore methods to enhance the efficiency of catalysts or assists in selecting the appropriate catalyst. (<b>F</b>) The development of deep learning software such as AlphaFold3 has enabled rapid results in high-throughput virtual screening without the need for experimental procedures. Additionally, such software can significantly contribute to understanding enzyme–protein interactions within enzyme libraries, particularly in terms of stability, activity, and selectivity.</p>
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<p>This figure illustrates various computational techniques used to enhance sampling efficiency and reduce computational resources in biomolecular simulations, highlighting their distinct approaches and applications. (<b>A</b>) Diagram of replica exchange molecular dynamics (<b>left</b>). This method forms multiple replicas and allows efficient simulation sampling through periodic exchanges of components between these replicas. It is particularly suitable for scenarios involving high-energy barriers in biomolecular interactions and can be conducted at different temperatures. Diagram illustrating the difference between metadynamics and adaptive sampling methods in terms of stochastic reset (<b>right</b>). Stochastic reset refers to the model probabilistically reverting to a previous state; metadynamics prevents this by introducing a bias potential, while adaptive sampling intentionally restarts the model at specific locations to enhance the sampling method. (<b>B</b>) Diagram of the MARTINI model and its advantages (<b>left</b>). The MARTINI model simplifies molecular systems by grouping multiple elements (primarily atoms) into larger entities called beads, rather than treating each element individually. This simplification reduces the degrees of freedom, significantly lowering computational resources required and enabling longer simulations with limited resources. Schematic of Elastic Network Models (ENMs) (<b>right</b>). ENMs represent the forces between biomolecules in large simulation environments using a spring model, where each node typically represents an alpha carbon. The longer the distance, the stronger the pulling force, allowing the possible conformations of biomolecules upon deformation to be inferred through this model. (<b>C</b>) Neural network potentials, such as Torch MD, enable 3D modeling and high-energy barrier calculations through machine learning. When combined with enhanced sampling techniques or experimental data, neural network potentials can achieve greater accuracy and efficiency. (<b>D</b>) An integrated model utilizing machine learning tools such as dimensionality reduction, regression, and clustering enables the modeling of complex biomolecular systems, such as detecting protein-ligand interactions.</p>
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<p>This figure highlights various approaches that enhance the accuracy and reliability of drug discovery processes by integrating computational models, experimental data, and deep learning methods. It showcases how combining these elements can improve prediction performance, structural accuracy, and lead compound optimization. (<b>A</b>) A model integrating output data from various software improves prediction performance, generates new evaluation metrics, and provides more reliable information during the virtual screening stage. Input parameters include docking scores, molecular (or component) poses, and representations of complexes. (<b>B</b>) Experimental data-based libraries enable the use of various software tools. These libraries compile 3D structures obtained through methods such as X-ray crystallography, electron microscopy, and NMR spectroscopy. By leveraging actual data, software like AlphaFold and HADDOCK can achieve highly accurate structural predictions, ultimately contributing to the drug development process. (<b>C</b>) A deep learning model for simulating the binding of lead compound candidates to target proteins can achieve superior performance by integrating structure-activity relationship data with experimental data. Experimental data can be sourced from databases like PDB, which mainly include data obtained from X-ray crystallography, electron microscopy, and NMR spectroscopy. Ultimately, the integrated deep learning model enhances selectivity and affinity during the lead compound optimization stage, improving efficiency and accuracy at every step.</p>
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<p>Enhanced functionalities of proteins through computational protein design and development. (<b>A</b>) Advancements in computational techniques, including deep learning models like RFdiffusion, AlphaFold2, and ProteinMPNN, have significantly improved de novo protein design. Zernike polynomials, Molecular Surface Interaction Fingerprinting (MaSIF), and molecular dynamics techniques help optimize protein–protein interactions. (<b>B</b>) ThermoMPNN is a computational tool that uses a deep neural network trained to predict stability changes in point mutations of a given protein with an initial structure. DeepEvo is an AI-based protein engineering strategy using a protein language model that can predict thermostability variants. (<b>C</b>) Allosteric transition simulations using multiscale modeling and Markov state models can predict protein functions, enabling the creation of customized allosteric regulatory proteins and the development of new protein functions. (<b>D</b>) Deep learning-based computational tools like Rosetta precisely modify protein structures to enhance binding capabilities, enabling the de novo protein design with customized binding properties. (<b>E</b>) Computational design for domain fusion and chimeric proteins uses structural databases and computer technologies such as machine learning to generate multifunctional proteins.</p>
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<p>Protein engineering applications using computational approaches in biotechnology and pharmaceuticals. (<b>A</b>) High-throughput sequencing data and geometric deep learning can enhance antibody binding prediction capabilities. Computational technologies such as deep learning enable sequence-based antibody design, providing advanced approaches to antibody engineering. (<b>B</b>) Computational and structural methods, such as deep learning and quantum mechanical molecular dynamics simulations, have enabled the prediction of atomic-level movements of biomolecules, leading to improvements in the applicability, accuracy, and specificity of protein-based biosensors. (<b>C</b>) Advancements in computational technologies such as machine learning, combined with high-throughput screening, have enabled improved enzyme engineering with enhanced catalytic properties, leading to increased stability, activity, and selectivity of enzymes. (<b>D</b>) Computational technologies play a crucial role in therapeutic protein design, particularly in predicting peptide-MHC binding affinity. These methods not only advance personalized medicine but also accelerate the clinical application of protein therapeutics.</p>
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<p>Challenges and future perspectives in computational approaches to protein engineering applications. (<b>A</b>) Current force fields have limitations in accurately capturing changes in electrostatic interactions, which impacts the accuracy and reliability of simulations. Integrating computational tools with experimental validation is essential for enhancing the accuracy and efficiency of protein design. Ethical issues related to bias, transparency, and accountability arise in the application of AI in protein engineering. (<b>B</b>) The integration of multi-scale modeling approaches is essential for understanding the complex dynamics of protein systems and developing proteins with new functions, and the advancement of these models holds great potential in the field of computational protein design. The combination of computational protein design and synthetic biology enables the development of innovative proteins.</p>
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33 pages, 10385 KiB  
Review
Assessment of Machine Learning Techniques for Simulating Reacting Flow: From Plasma-Assisted Ignition to Turbulent Flame Propagation
by Mashrur Ertija Shejan, Sharif Md Yousuf Bhuiyan, Marco P. Schoen and Rajib Mahamud
Energies 2024, 17(19), 4887; https://doi.org/10.3390/en17194887 - 29 Sep 2024
Abstract
Combustion involves the study of multiphysics phenomena that includes fluid and chemical kinetics, chemical reactions and complex nonlinear processes across various time and space scales. Accurate simulation of combustion is essential for designing energy conversion systems. Nonetheless, due to its multiscale, multiphysics nature, [...] Read more.
Combustion involves the study of multiphysics phenomena that includes fluid and chemical kinetics, chemical reactions and complex nonlinear processes across various time and space scales. Accurate simulation of combustion is essential for designing energy conversion systems. Nonetheless, due to its multiscale, multiphysics nature, simulating these systems at full resolution is typically difficult. The massive and complex data generated from experiments and simulations, particularly in turbulent combustion, presents both a challenge and a research opportunity for advancing combustion studies. Machine learning facilitates data-driven techniques to manage the substantial amount of combustion data that is either obtained through experiments or simulations, and thereby can find the hidden patterns underlying these data. Alternatively, machine learning models can be useful to make predictions with comparable accuracy to existing models, while reducing computational costs significantly. In this era of big data, machine learning is rapidly evolving, offering promising opportunities to explore its integration with combustion research. This work provides an in-depth overview of machine learning applications in turbulent combustion modeling and presents the application of machine learning models: Decision Trees (DT) and Random Forests (RF), for the spatio-temporal prediction of plasma-assisted ignition kernels, based on the initial degree of ionization, with model validations against DNS data. The results demonstrate that properly trained machine learning models can accurately predict the spatio-temporal ignition kernel profile based on the initial energy deposition and distribution. Full article
(This article belongs to the Special Issue Heat Transfer and Multiphase Flow)
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<p>Combustion process pathways: from ignition to emission.</p>
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<p>Multiphysics aspects of turbulent combustion.</p>
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<p>Classifications of supervised learning applications in turbulent combustion.</p>
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<p>Classifications of unsupervised learning applications in turbulent combustion.</p>
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<p>Classifications of Reinforcement Learning applications in turbulent combustion.</p>
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<p>Machine learning integration with traditional CFD models. Reprinted with permission from [<a href="#B64-energies-17-04887" class="html-bibr">64</a>]. Copyrights 2022 Elsevier.</p>
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<p>Examples of the flame images representing the captured combustion regimes. Reprinted with permission from [<a href="#B106-energies-17-04887" class="html-bibr">106</a>]. Copyrights 2018 AIP Publishing.</p>
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<p>CH<sub>4</sub> mass fraction distributions in freely propagating flames: (<b>a</b>) DNS results, (<b>b</b>) LSTM predictions, (<b>c</b>) CNN-LSTM predictions, (<b>d</b>) LSTM prediction errors, and (<b>e</b>) CNN-LSTM prediction errors. The red line represents the product pocket, and the black line marks the reactant peninsula. Reprinted with permission from [<a href="#B25-energies-17-04887" class="html-bibr">25</a>]. Copyrights 2021 Physics of Fluids.</p>
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<p>CH<sub>4</sub> reaction rate distribution in freely propagating flames: (<b>a</b>) DNS results, (<b>b</b>) LSTM predictions, (<b>c</b>) CNN-LSTM predictions, (<b>d</b>) LSTM prediction errors, (<b>e</b>) CNN-LSTM prediction errors. The unit of the reaction rate is mol·m<sup>−3</sup>s<sup>−1</sup>. Reprinted with permission from [<a href="#B25-energies-17-04887" class="html-bibr">25</a>]. Copyrights 2021 Physics of Fluids.</p>
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<p>Grid index definition for ML model training and validation.</p>
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<p>Model training and testing outflow for the ignition kernel prediction model.</p>
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<p>Evolution of laminar flame speed during ignition kernel growth at 30, 40, and 50 microseconds and velocity vectors (arrow) from DNS simulation (Visualization area: 2 mm × 2 mm).</p>
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<p>Evolution of Damköhler number (Da) during ignition kernel growth at 30, 40, and 50 microseconds and velocity vectors (arrow) from DNS simulation (Visualization area: 2 mm × 2 mm).</p>
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<p>Comparison of spatio-temporal temperature patterns at 30 µs, 40 µs, and 50 µs for DNS, Decision Tree (DT), and Random Forest (RF) models (Visualization area:2 mm × 2 mm).</p>
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<p>Comparison of spatio-temporal OH (mass fraction) patterns at 30 µs, 40 µs, and 50 µs for DNS, Decision Tree (DT), and Random Forest (RF) models (Visualization area: 2 mm × 2 mm).</p>
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<p>Comparison of spatio-temporal CH (mass fraction) patterns at 30 µs, 40 µs, and 50 µs for DNS, Decision Tree (DT), and Random Forest (RF) models (Visualization area: 2 mm × 2 mm).</p>
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<p>Sensitivity analysis of DNS vs. Decision Tree (DT) and Random Forest (RF) predictions for temperature, OH, and CH at 30, 40, and 50 µs.</p>
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<p>Sensitivity analysis of DNS vs. Decision Tree (DT) and Random Forest (RF) predictions for temperature, OH, and CH at 30, 40, and 50 µs.</p>
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18 pages, 2062 KiB  
Article
Double-Layer Distributed and Integrated Fault Detection Strategy for Non-Gaussian Dynamic Industrial Systems
by Shengli Dong, Xinghan Xu, Yuhang Chen, Yifang Zhang and Shengzheng Wang
Entropy 2024, 26(10), 815; https://doi.org/10.3390/e26100815 - 25 Sep 2024
Abstract
Currently, with the increasing scale of industrial systems, multisensor monitoring data exhibit large-scale dynamic Gaussian and non-Gaussian concurrent complex characteristics. However, the traditional principal component analysis method is based on Gaussian distribution and uncorrelated assumptions, which are greatly limited in practice. Therefore, developing [...] Read more.
Currently, with the increasing scale of industrial systems, multisensor monitoring data exhibit large-scale dynamic Gaussian and non-Gaussian concurrent complex characteristics. However, the traditional principal component analysis method is based on Gaussian distribution and uncorrelated assumptions, which are greatly limited in practice. Therefore, developing a new fault detection method for large-scale Gaussian and non-Gaussian concurrent dynamic systems is one of the urgent challenges to be addressed. To this end, a double-layer distributed and integrated data-driven strategy based on Laplacian score weighting and integrated Bayesian inference is proposed. Specifically, in the first layer of the distributed strategy, we design a Jarque–Bera test module to divide all multisensor monitoring variables into Gaussian and non-Gaussian blocks, successfully solving the problem of different data distributions. In the second layer of the distributed strategy, we design a dynamic augmentation module to solve dynamic problems, a K-means clustering module to mine local similarity information of variables, and a Laplace scoring module to quantitatively evaluate the structural retention ability of variables. Therefore, this double-layer distributed strategy can simultaneously combine the different distribution characteristics, dynamism, local similarity, and importance of variables, comprehensively mining the local information of the multisensor data. In addition, we develop an integrated Bayesian inference strategy based on detection performance weighting, which can emphasize the differential contribution of local models. Finally, the fault detection results for the Tennessee Eastman production system and a diesel engine working system validate the superiority of the proposed method. Full article
(This article belongs to the Section Multidisciplinary Applications)
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<p>The flowchart of the double-layer distributed and integrated fault detection strategy based on LSW-IBI.</p>
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<p>The flowchart of TE benchmark process [<a href="#B30-entropy-26-00815" class="html-bibr">30</a>].</p>
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<p><span class="html-italic">l</span> = 1. Accuracy under different number of clusters: (<b>a</b>) fault 11, (<b>b</b>) fault 19, (<b>c</b>) fault 20.</p>
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<p><span class="html-italic">l</span> = 2. Accuracy under different number of clusters: (<b>a</b>) fault 11, (<b>b</b>) fault 19, (<b>c</b>) fault 20.</p>
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<p>Optimal number of clusters: (<b>a</b>) Gaussian block, (<b>b</b>) non-Gaussian block.</p>
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<p>T-SNE for Gaussian block: (<b>a</b>) cosine, (<b>b</b>) Euclidean.</p>
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<p>T-SNE for non-Gaussian block: (<b>a</b>) cosine, (<b>b</b>) Euclidean.</p>
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<p>Monitoring charts of fault 11: (<b>a</b>) PCA, (<b>b</b>) DPCA, (<b>c</b>) DWPCA, (<b>d</b>) DICA, (<b>e</b>) DPCA-DICA, (<b>f</b>) LSW-IBI.</p>
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<p>Monitoring charts of fault 19: (<b>a</b>) PCA, (<b>b</b>) DPCA, (<b>c</b>) DWPCA, (<b>d</b>) DICA, (<b>e</b>) DPCA-DICA, (<b>f</b>) LSW-IBI.</p>
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<p>The entity and structure diagram of the diesel engine.</p>
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<p>T-SNE for diesel engine: (<b>a</b>) cosine, (<b>b</b>) Euclidean.</p>
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<p>Detection of normal samples: (<b>a</b>) DPCA, (<b>b</b>) DICA, (<b>c</b>) LSW-IBI.</p>
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<p>Detection of fault samples: (<b>a</b>) DPCA, (<b>b</b>) DICA, (<b>c</b>) LSW-IBI.</p>
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20 pages, 4894 KiB  
Article
Optimization and Modification of Bacterial Cellulose Membrane from Coconut Juice Residues and Its Application in Carbon Dioxide Removal for Biogas Separation
by Wipawee Dechapanya, Kamontip Wongsuwan, Jonathon Huw Lewis and Attaso Khamwichit
Energies 2024, 17(18), 4750; https://doi.org/10.3390/en17184750 - 23 Sep 2024
Abstract
Driven by environmental and economic considerations, this study explores the viability of utilizing coconut juice residues (CJRs), a byproduct from coconut milk production, as a carbon source for bacterial cellulose (BC) synthesis in the form of a versatile bio-membrane. This work investigates the [...] Read more.
Driven by environmental and economic considerations, this study explores the viability of utilizing coconut juice residues (CJRs), a byproduct from coconut milk production, as a carbon source for bacterial cellulose (BC) synthesis in the form of a versatile bio-membrane. This work investigates the use of optimization modeling as a tool to find the optimal conditions for BC cultivation in consideration of waste minimization and resource sustainability. Optimization efforts focused on three parameters, including pH (4–6), cultivation temperature (20–30 °C), and time (6–10 days) using Design Expert (DE) V.13. The maximum yield of 9.31% (g/g) was achieved when the cultivation took place at the optimal conditions (pH 6, 30 °C, and 8 days). This approach aligns with circular economy principles, contributing to sustainable resource management and environmental impact reduction. The experimental and predicted optimal conditions from DE V.13 were in good agreement, validating the study’s outcomes. The predictive model gave the correlations of the optimal conditions in response to the highest yield and maximum eco-efficiency. The use of prediction modeling resulted in a useful tool for forecasting and obtaining guidelines that can assist other researchers in calculating optimal conditions for a desired yield. Acetylation of the BC resulted in cellulose acetate (CA) membranes. The CA membrane exhibited the potential to separate CO2 from a CH4/CO2 mixed gas with a CO2 selectivity of 1.315 in a membrane separation. The promising gas separation results could be further explored to be utilized in biogas purification applications. Full article
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<p>Schematic of synthesis of BC and CA membranes from CJRs, the cultivation mechanism pathways by <span class="html-italic">A. xylinum</span> were adapted from Khami et al. [<a href="#B24-energies-17-04750" class="html-bibr">24</a>].</p>
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<p>Membrane separation unit.</p>
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<p>(<b>a</b>) wet BC; (<b>b</b>) dry BC; (<b>c</b>) dry CA.</p>
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<p>FTIR analysis of the BC and CA membrane [<a href="#B52-energies-17-04750" class="html-bibr">52</a>].</p>
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<p>SEM results of the BC membrane sample with the highest yield of (<b>a</b>) surface, (<b>b</b>) cross-section at 10 k× magnification, (<b>c</b>) cross-section at 30 k× magnification.</p>
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<p>SEM results of the BC membrane sample with the lowest yield of (<b>a</b>) surface, (<b>b</b>) cross-section at 10 k× magnification, (<b>c</b>) cross-section at 30 k× magnification</p>
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<p>Normal percent probability of residuals versus externally studentized residuals of (<b>a</b>) dry BC yields and (<b>b</b>) eco-efficiency.</p>
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<p>Response surface plot demonstrates the interaction effect of (<b>a</b>) pH and days; (<b>b</b>) pH and temperature; (<b>c</b>) days and temperature for dry yield BC.</p>
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<p>Response surface plot demonstrates the interaction effect of (<b>a</b>) pH and days; (<b>b</b>) pH and temperature; (<b>c</b>) days and temperature for eco-efficiency.</p>
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<p>Desirability ramps of dry BC yield and eco-efficiency.</p>
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10 pages, 3643 KiB  
Article
Mechanisms of Atomic Oxygen Erosion in Fluorinated Polyimides Investigated by Molecular Dynamics Simulations
by Shengrui Zhou, Li Zhang, Liang Zou, Bilal Iqbal Ayubi and Yiwei Wang
Molecules 2024, 29(18), 4485; https://doi.org/10.3390/molecules29184485 - 21 Sep 2024
Abstract
Traditional polyimides have highly conjugated structures, causing significant coloration under visible light. Fluorinated colorless polyimides, known for their light weight and excellent optical properties, are considered ideal for future aerospace optical lenses. However, their lifespan in low Earth orbit is severely limited by [...] Read more.
Traditional polyimides have highly conjugated structures, causing significant coloration under visible light. Fluorinated colorless polyimides, known for their light weight and excellent optical properties, are considered ideal for future aerospace optical lenses. However, their lifespan in low Earth orbit is severely limited by high-density atomic oxygen (AO) erosion, and the degradation behavior of fluorinated polyimides under AO exposure is not well understood. This study uses reactive molecular dynamics simulations to model two fluorinated polyimides, PMDA-TFMB and 6FDA-TFMB, with different fluorine contents, to explore their degradation mechanisms under varying AO concentrations. The results indicate that 6FDA-TFMB has slightly better resistance to erosion than PMDA-TFMB, mainly due to the enhanced chemical stability from its -CF3 groups. As AO concentration increases, widespread degradation of the polyimides occurs, with AO-induced cleavage and temperature-driven pyrolysis happening simultaneously, producing CO and OH as the main degradation products. This study uncovers the molecular-level degradation mechanisms of fluorinated polyimides, offering new insights for the design of AO erosion protection systems. Full article
(This article belongs to the Special Issue Molecular Modeling: Advancements and Applications, 3rd Edition)
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<p>Snapshots of (<b>a</b>) PMDA-TFMB and (<b>b</b>) 6FDA-TFMB model reactions under AO erosion.</p>
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<p>Normalized mass loss of two models under different AO erosion doses.</p>
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<p>Maximum damage propagation depth during AO erosion.</p>
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<p>Temperature evolution curves during AO erosion for (<b>a</b>) PMDA-TFMB and (<b>b</b>) 6FDA-TFMB.</p>
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<p>Local temperature distribution near Z = 20 Å for PMDA-TFMB and 6FDA-TFMB at different times.</p>
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<p>Product counts during AO erosion of (<b>a</b>) PMDA-TFMB and (<b>b</b>) 6FDA-TFMB.</p>
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<p>By-product counts and reaction snapshots for (<b>a</b>) PMDA-TFMB and (<b>b</b>) 6FDA-TFMB under different AO injection frequencies.</p>
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<p>Formation Pathways of Major Products OH and CO in (<b>a</b>) PMDA-TFMB and (<b>b</b>) 6FDA-TFMB during AO Erosion.</p>
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<p>Configurations and crystal structures of (<b>a</b>) PMDA-TFMB and (<b>b</b>) 6FDA-TFMB.</p>
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19 pages, 644 KiB  
Article
SMS Scam Detection Application Based on Optical Character Recognition for Image Data Using Unsupervised and Deep Semi-Supervised Learning
by Anjali Shinde, Essa Q. Shahra, Shadi Basurra, Faisal Saeed, Abdulrahman A. AlSewari and Waheb A. Jabbar
Sensors 2024, 24(18), 6084; https://doi.org/10.3390/s24186084 - 20 Sep 2024
Abstract
The growing problem of unsolicited text messages (smishing) and data irregularities necessitates stronger spam detection solutions. This paper explores the development of a sophisticated model designed to identify smishing messages by understanding the complex relationships among words, images, and context-specific factors, areas that [...] Read more.
The growing problem of unsolicited text messages (smishing) and data irregularities necessitates stronger spam detection solutions. This paper explores the development of a sophisticated model designed to identify smishing messages by understanding the complex relationships among words, images, and context-specific factors, areas that remain underexplored in existing research. To address this, we merge a UCI spam dataset of regular text messages with real-world spam data, leveraging OCR technology for comprehensive analysis. The study employs a combination of traditional machine learning models, including K-means, Non-Negative Matrix Factorization, and Gaussian Mixture Models, along with feature extraction techniques such as TF-IDF and PCA. Additionally, deep learning models like RNN-Flatten, LSTM, and Bi-LSTM are utilized. The selection of these models is driven by their complementary strengths in capturing both the linear and non-linear relationships inherent in smishing messages. Machine learning models are chosen for their efficiency in handling structured text data, while deep learning models are selected for their superior ability to capture sequential dependencies and contextual nuances. The performance of these models is rigorously evaluated using metrics like accuracy, precision, recall, and F1 score, enabling a comparative analysis between the machine learning and deep learning approaches. Notably, the K-means feature extraction with vectorizer achieved 91.01% accuracy, and the KNN-Flatten model reached 94.13% accuracy, emerging as the top performer. The rationale behind highlighting these models is their potential to significantly improve smishing detection rates. For instance, the high accuracy of the KNN-Flatten model suggests its applicability in real-time spam detection systems, but its computational complexity might limit scalability in large-scale deployments. Similarly, while K-means with vectorizer excels in accuracy, it may struggle with the dynamic and evolving nature of smishing attacks, necessitating continual retraining. Full article
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<p>A Hierarchical framework for feature generation in the context of the proposed SMS fraud detection system.</p>
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<p>Illustrative example of a simulated SMS containing an email address, hyperlink, and contact number.</p>
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<p>Classification framework for unsupervised methodological approaches.</p>
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<p>Performance metrics for unsupervised model accuracy.</p>
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<p>Hierarchical classification of deep semi-supervised methodological approaches.</p>
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<p>Performance evaluation of accuracy metrics for semi-Supervised models.</p>
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<p>Accuracy score of unsupervised and deep semi-supervised models.</p>
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<p>Real-Time detection and classification of SMS messages.</p>
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<p>Selection of input files (image SMS).</p>
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<p>Choice of preferred model for classification.</p>
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<p>Results from both selected models.</p>
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18 pages, 4252 KiB  
Article
Statistical-Based Optimization of Modified Mangifera indica Fruit Starch as Substituent for Pharmaceutical Tableting Excipient
by Prin Chaksmithanont, Ketsana Bangsitthideth, Kwanputtha Arunprasert, Prasopchai Patrojanasophon and Chaiyakarn Pornpitchanarong
Polymers 2024, 16(18), 2653; https://doi.org/10.3390/polym16182653 - 20 Sep 2024
Abstract
This study aimed to optimize modified starch from Mangifera indica (mango) fruit using acid hydrolysis and pre-gelatinization via computer-assisted techniques as a substituent for pharmaceutical tableting excipients. The hydrolysis and microwave-assisted pre-gelatinization time and temperature were optimized using a three-level factorial design. The [...] Read more.
This study aimed to optimize modified starch from Mangifera indica (mango) fruit using acid hydrolysis and pre-gelatinization via computer-assisted techniques as a substituent for pharmaceutical tableting excipients. The hydrolysis and microwave-assisted pre-gelatinization time and temperature were optimized using a three-level factorial design. The modified starches were characterized for flowability, compressibility, and swelling properties. It was found that all parameters fit a quadratic model, which can be used to predict the properties of the modified starch. The optimized hydrolysis reaction was 3.8 h at 56.4 °C, while the pre-gelatinization reaction was 3 min at 150 °C. Structural changes were found, ascertaining that starch modification was successful. The optimized hydrolyzed starch showed superior properties in relative to unmodified M. indica fruit starch and comparable characteristics to conventional excipients. The optimized pre-gelatinized starch presented an excellent enhancement in the flow and compression properties, with %swelling greatly augmented 3.95-fold and 1.24-fold compared to unmodified starch and SSG, respectively. Additionally, the pre-gelatinized starch presented comparable binding effect, while the hydrolyzed powder had reduced binding capacity due to shorter chains. The findings revealed that the use of software-assisted design of experiment facilitated a data-driven approach to optimize the modifications. The optimized modified mango starch demonstrated potential as a multifunctional excipient, capable of functioning as binder, disintegrant, and diluent. Full article
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<p>Two-dimensional contour plots and three-dimensional response surface graphs representing the effects of hydrolysis time and temperature on (<b>a</b>) Hausner ratio, (<b>b</b>) Carr index, and (<b>c</b>) %swelling.</p>
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<p>The contour plots and response surface graphs represent the effects of pre-gelatinization time and temperature on (<b>a</b>) Hausner ratio, (<b>b</b>) Carr index, and (<b>c</b>) %swelling.</p>
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<p>ATR-FTIR spectra of <span class="html-italic">M. indica</span> fruit starch hydrolyzed <span class="html-italic">M. indica</span> fruit starch and pre-gelatinized <span class="html-italic">M. indica</span> fruit starch.</p>
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<p>The DSC thermogram of intact and modified <span class="html-italic">M. indica</span> fruit starch.</p>
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22 pages, 1617 KiB  
Article
Combining Signals for EEG-Free Arousal Detection during Home Sleep Testing: A Retrospective Study
by Safa Boudabous, Juliette Millet and Emmanuel Bacry
Diagnostics 2024, 14(18), 2077; https://doi.org/10.3390/diagnostics14182077 - 19 Sep 2024
Abstract
Introduction: Accurately detecting arousal events during sleep is essential for evaluating sleep quality and diagnosing sleep disorders, such as sleep apnea/hypopnea syndrome. While the American Academy of Sleep Medicine guidelines associate arousal events with electroencephalogram (EEG) signal variations, EEGs are often not recorded [...] Read more.
Introduction: Accurately detecting arousal events during sleep is essential for evaluating sleep quality and diagnosing sleep disorders, such as sleep apnea/hypopnea syndrome. While the American Academy of Sleep Medicine guidelines associate arousal events with electroencephalogram (EEG) signal variations, EEGs are often not recorded during home sleep testing (HST) using wearable devices or smartphone applications. Objectives: The primary objective of this study was to explore the potential of alternatively relying on combinations of easily measurable physiological signals during HST for arousal detection where EEGs are not recorded. Methods: We conducted a data-driven retrospective study following an incremental device-agnostic analysis approach, where we simulated a limited-channel setting using polysomnography data and used deep learning to automate the detection task. During the analysis, we tested multiple signal combinations to evaluate their potential effectiveness. We trained and evaluated the model on the Multi-Ethnic Study of Atherosclerosis dataset. Results: The results demonstrated that combining multiple signals significantly improved performance compared with single-input signal models. Notably, combining thoracic effort, heart rate, and a wake/sleep indicator signal achieved competitive performance compared with the state-of-the-art DeepCAD model using electrocardiogram as input with an average precision of 61.59% and an average recall of 56.46% across the test records. Conclusions: This study demonstrated the potential of combining easy-to-record HST signals to characterize the autonomic markers of arousal better. It provides valuable insights to HST device designers on signals that improve EEG-free arousal detection. Full article
(This article belongs to the Special Issue Diagnosis of Sleep Disorders Using Machine Learning Approaches)
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<p>DL model architecture. We show in (<b>a</b>) the structure of the convolutional block composing both the inception and residual blocks, in (<b>b</b>) the structure of a residual block, and in (<b>c</b>) the final model architecture composed of an inception block, two residual blocks, two LSTM layers, and a final fully connected layer with a sigmoid activation.</p>
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<p>Illustrative example of measurements of selected signal (Thor, DHR, Snore, WS, Pos) around an arousal event. The green shadows indicate the manually scored arousal event.</p>
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<p>The flowchart of the incremental analysis approach. It illustrates the first round, where models trained using a single-input signal are evaluated, and the incremental subprocess, where the performance of models trained in combinations of input signals is evaluated to identify the best-performing one. In this subprocess, the input combinations are formed by adding a single signal from the list of input signal candidates to the best combination from the previous round.</p>
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<p>Bar plot of the average recordwise event-based F1-scores of the different trained models during the first experiment round. Error bars represent 50% percentile intervals. The model trained using the Thor signal achieves a significantly better score, reaching an average score exceeding 50%.</p>
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<p>Bar plot of the average recordwise event-based F1-scores of the different trained models during the second experiment round. Error bars represent 50% percentile intervals. Combining the Thor signal with another from Pos, Pos_chg, WS, Snore, or DHR signals yields higher F1-scores. The highest score is obtained by training the model using Thor and DHR signals.</p>
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<p>Bar plot of the average recordwise event-based F1-scores of the trained models during the third experiment round using combinations of three signals as input. Error bars represent 50% percentile intervals. The combination of Thor, WS, and DHR signals results in the best model performance in terms of F1-score among all the tested combinations.</p>
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<p>Bar plot of the average recordwise event-based F1-scores of all models trained during the incremental approach. The error bars represent 50% percentile intervals. The gold-colored bar with bold borders represents the mean F1-score of the ECG-based DeepCAD model.</p>
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<p>Bland−Altman analysis for calculated ArI versus True ArI. Bland–Altman plots of calculated ArIs using the SoTA DeepCAD model and our DL model trained using Thor+W/S+DHR are superimposed to compare their estimation biases. The Bland−Altman plot shows the estimation bias as a function of the average of the two ArIs. The solid horizontal lines indicate the mean of estimation bias, and the dashed lines show the 95% bounds of estimation bias for each comparison (mean ± 1.96 SD). The bias distributions for the two models are shown on the right. Results show that the two models yield similar results in terms of ArI estimation.</p>
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<p>Study diagram. The flowchart shows the exclusion criteria and sample size of the final analysis.</p>
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<p>(<b>a</b>) Critical difference (CD) diagrams showing the average ranks of models trained with different classification error rates. The lower the rank (farther to the right), the better the performance is. A line in each diagram indicates no significant difference in performance among the models crossed by that particular line in terms of the bootstrapping paired <span class="html-italic">t</span>-test with Holm–Bonferroni multiple test correction. (<b>b</b>) Error bar plot of the average event-based F1-scores of the different trained models. Error bars represent 50% percentile intervals.</p>
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26 pages, 20942 KiB  
Article
Aerodynamic Noise Simulation of a Super-High-Rise Building Facade with Shark-Like Grooved Skin
by Xueqiang Wang, Guangcai Wen and Yangyang Wei
Biomimetics 2024, 9(9), 570; https://doi.org/10.3390/biomimetics9090570 - 19 Sep 2024
Abstract
The wind-driven aerodynamic noise of super-high-rise building facades not only affects the experience of use inside the building but also reduces the life cycle of building facade materials to some extent. In this paper, we are inspired by the micro-groove structure of shark [...] Read more.
The wind-driven aerodynamic noise of super-high-rise building facades not only affects the experience of use inside the building but also reduces the life cycle of building facade materials to some extent. In this paper, we are inspired by the micro-groove structure of shark skin with damping and noise reduction properties and apply bionic skin to reduce the aerodynamic noise impact of super-high-rise buildings. The aerodynamic noise performance of smooth and super-high-rise building models with bionic grooves is simulated via CFD to investigate the noise reduction performance of different bionic groove patterns, such as I-shape, ∪-shape, V-shape, and ∩-shape patterns, and their corresponding acoustic noise reduction mechanisms. This study showed that the bionic shark groove skin has a certain noise reduction effect, and the I-shaped groove has the best noise reduction effect. By applying bionic skin, the aerodynamic noise of super-high-rise buildings can be effectively reduced to improve the use experience and environmental quality of the buildings and provide a new research idea and application direction for the aerodynamic noise reduction design of building facades. Full article
(This article belongs to the Special Issue The Latest Progress in Bionics Research)
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<p>Graphical representation of wind field characteristics in high-rise buildings. (<b>a</b>) Schematic diagram of airflow axonometry. (<b>b</b>) Schematic diagram of positive and negative airflow pressure.</p>
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<p>Scanning electron microscopy showing sections of skin at various key positions along the body for a shark.</p>
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<p>Simplification of real shark skin shield scales into linear micro-grooves.</p>
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<p>Schematic diagram of the mechanism of surface flow and lateral fluid flow in the groove [<a href="#B22-biomimetics-09-00570" class="html-bibr">22</a>]. (<b>a</b>) Flow in the direction of flow. (<b>b</b>) Lateral flow and average velocity profile/effective flow starting point.</p>
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<p>Schematic diagram of the mechanism of the second vortex group theory of grooves [<a href="#B23-biomimetics-09-00570" class="html-bibr">23</a>]. (<b>a</b>) Schematic of the flow vortex pair interacting with the groove transversely upward. (<b>b</b>) Schematic of the longitudinal groove surface interacting with the flow vortex.</p>
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<p>The first “Sharkskin” thin-film Boeing 777-300ER, with technicians applying the “Sharkskin” to the aircraft.</p>
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<p>Bionic shark skin surfaces for fluid engineering applications [<a href="#B18-biomimetics-09-00570" class="html-bibr">18</a>].</p>
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<p>Framework diagram of the overall idea of the study.</p>
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<p>Dimensions of the experimental building model.</p>
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<p>Bionic groove epidermal model: (<b>a</b>) ∩-shaped epidermal model. (<b>b</b>) V-shaped epidermal model. (<b>c</b>) ∪-shaped epidermal model. (<b>d</b>) I-shaped epidermal model.</p>
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<p>Flow chart of the experiment.</p>
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<p>Geometric model of the computational watershed. (<b>a</b>) Top view of flow field calculation model. (<b>b</b>) Main view of flow field calculation model.</p>
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<p>Calculating watershed boundary conditions.</p>
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<p>Dimensionless wall distance Y+ plots for bionic skin building models.</p>
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<p>Schematic of the computational watershed grid for the smooth-skinned building model. (<b>a</b>) Schematic of the x-y plane grid. (<b>b</b>) Enlarged schematic of planar meshing. (<b>c</b>) Local view of the model.</p>
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<p>Schematic diagram of the computational watershed grids for the smooth epidermal model and the bionic epidermal model. (<b>a</b>) Smooth epidermal model. (<b>b</b>) ∩-shaped epidermal model. (<b>c</b>) V-shaped epidermal model. (<b>d</b>) ∪-shaped epidermal model. (<b>e</b>) I-shaped epidermal model.</p>
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<p>Schematic of monitoring points for sound field calculations.</p>
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<p>Airflow velocity cloud on the surface of smooth skin building model and bionic skin building model. (<b>a</b>) Smooth skin architectural model. (<b>b</b>) Architectural modeling of I-shaped groove skins. (<b>c</b>) Architectural model of the ∪-shaped groove skin. (<b>d</b>) Architectural modeling of the V-shaped groove skin. (<b>e</b>) Architectural modeling of the ∩-shaped groove skin.</p>
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<p>Cloud plot of vortex magnitude for smooth skin building model and bionic skin building model. (<b>a</b>) Smooth skin architectural model. (<b>b</b>) Architectural model of I-shaped groove skins. (<b>c</b>) Architectural model of the ∪-shaped groove skin. (<b>d</b>) Architectural model of the V-shaped groove skin. (<b>e</b>) Architectural model of the ∩-shaped groove skin.</p>
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<p>Vortex flow cloud of smooth skin building model and bionic skin trench building model. (<b>a</b>) Smooth skin architectural model. (<b>b</b>) Architectural model of I-shaped groove skins. (<b>c</b>) Architectural model of the ∪-shaped groove skin. (<b>d</b>) Architectural model of the V-shaped groove skin. (<b>e</b>) Architectural model of the ∩-shaped groove skin.</p>
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<p>Histogram of maximum sound pressure level of airflow on the surface of the smooth skin building model and the bionic skin trench building model.</p>
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<p>I-shape sound pressure level spectrogram.</p>
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<p>Surface sound power plots of smooth skin building model and bionic skin trench building model. (<b>a</b>) Smooth skin architectural model. (<b>b</b>) Architectural model of I-shaped groove skins. (<b>c</b>) Architectural model of the ∪-shaped groove skin. (<b>d</b>) Architectural model of the V-shaped groove skin. (<b>e</b>) Architectural model of the ∩-shaped groove skin.</p>
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<p>Localized enlarged surface sound power maps in the middle of the smooth skin building model and the bionic skin trench building model. (<b>a</b>) Smooth skin architectural model. (<b>b</b>) Architectural model of I-shaped groove skins. (<b>c</b>) Architectural model of the ∪-shaped groove skin. (<b>d</b>) Architectural model of the V-shaped groove skin. (<b>e</b>) Architectural model of the ∩-shaped groove skin.</p>
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<p>Sound pressure level plots of smooth skin building model vs. bionic skin trench building model in Group A.</p>
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<p>Sound pressure level pointing plot of smooth skin trench building model vs. bionic skin trench building model in Group A.</p>
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