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Keywords = lab-based discovery learning

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37 pages, 2001 KB  
Article
Spec2SeqFuzz: A Category Prediction-Guided Approach for Stateful Multi-Step REST API Fuzzing
by Zhuofeng He, Sunpei Shang, Yumeng Guo and Aojie Zhou
Electronics 2026, 15(11), 2309; https://doi.org/10.3390/electronics15112309 - 26 May 2026
Viewed by 234
Abstract
REST APIs have become a dominant interface for modern web applications and cloud services, and a growing body of work has studied automated testing and reproducible error discovery for such systems. Prior approaches have explored dependency inference, cross-request value reuse, and, more recently, [...] Read more.
REST APIs have become a dominant interface for modern web applications and cloud services, and a growing body of work has studied automated testing and reproducible error discovery for such systems. Prior approaches have explored dependency inference, cross-request value reuse, and, more recently, learning- or LLM-based test generation. However, deep stateful multi-step reproducible error discovery remains difficult in practice because sequence construction is still often performed directly in the endpoint space, reusable runtime artifacts are not always tightly coupled with sequence expansion, and online LLM-driven generation may introduce cost and instability. We present Spec2SeqFuzz, a stateful multi-step fuzzing framework for REST API systems. The central idea is to guide online exploration in a compact category space rather than directly in the full endpoint space. Spec2SeqFuzz uses LLMs only in an offline pre-processing stage to normalize public multi-step PoCs, classify OpenAPI endpoints into a transferable category taxonomy, and construct training data for next-category prediction. During online fuzzing, the framework predicts the next likely API category from the executed prefix and observed response feedback, maps the predicted categories back to concrete endpoints, and combines this guidance with black-box endpoint fuzzing, proxy-based payload collection, and snapshot-assisted state restoration. We implemented a prototype and evaluated it on GitLab and WordPress, using MINER as the primary reproduced baseline in our current study. The results show that Spec2SeqFuzz is promising for both multi-step and single-endpoint error discovery on these two targets. Following the terminology used in MINER, we report reproducible errors rather than treating every triggered failure as a confirmed security vulnerability. Across the two targets, Spec2SeqFuzz discovers more reproducible multi-step errors than MINER, while the ablation results further suggest that category guidance, payload reuse, and depth-first stateful exploration are important to the final error-discovery performance. Full article
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30 pages, 3669 KB  
Review
Review of Progress of AI in Biomimetics: From Biological Patterns to Closed-Loop Discovery
by Zhong Hu, Haiping Hong and Tim Lin
Biomimetics 2026, 11(5), 320; https://doi.org/10.3390/biomimetics11050320 - 3 May 2026
Viewed by 1330
Abstract
Biomimetic materials mimic biological structures and functions. They are crucial for addressing complex challenges in tissue engineering, sustainable architecture, and energy storage. Traditionally, designing these materials requires slow, resource-intensive trial-and-error methods and physics-based simulations. Recently, Artificial Intelligence (AI) and Machine Learning (ML) have [...] Read more.
Biomimetic materials mimic biological structures and functions. They are crucial for addressing complex challenges in tissue engineering, sustainable architecture, and energy storage. Traditionally, designing these materials requires slow, resource-intensive trial-and-error methods and physics-based simulations. Recently, Artificial Intelligence (AI) and Machine Learning (ML) have transformed this field. They translate biological intelligence into actionable engineering logic and rapidly explore massive design spaces. Despite rapid advancements, the field still faces several critical bottlenecks, including complexity mismatches, data scarcity, and limited interpretability. This review examines AI-driven biomimetic design across five primary “interfaces”: (1) Biological Pattern Recognition, (2) Structural Optimization, (3) Generative Morphogenesis, (4) Adaptive Fabrication, and (5) Data-Driven Discovery Platforms. The review also outlines future perspectives, especially the shift toward autonomous “closed-loop” laboratories. In these labs, AI will manage the entire workflow, i.e., design, synthesis, and testing, without human intervention. Future efforts will likely focus on multi-model data mining to understand complex, life-like properties. Furthermore, research aims to develop Explainable AI (XAI) to ensure deterministic modeling in safety-critical applications. The ultimate goal is a synergistic relationship. AI will design materials, but these materials, using biomimetic metabolic or neural models, will also help construct more efficient AI architectures. Full article
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49 pages, 1617 KB  
Review
Harnessing Machine Learning Approaches for the Identification, Characterization, and Optimization of Novel Antimicrobial Peptides
by Naveed Saleem, Naresh Kumar, Emad El-Omar, Mark Willcox and Xiao-Tao Jiang
Antibiotics 2025, 14(12), 1263; https://doi.org/10.3390/antibiotics14121263 - 14 Dec 2025
Cited by 3 | Viewed by 3982
Abstract
Antimicrobial resistance (AMR) has become a major health crisis worldwide, and it is expected to surpass cancer as one of the leading causes of death by 2050. Conventional antibiotics are struggling to keep pace with the rapidly evolving resistance trends, underscoring the urgent [...] Read more.
Antimicrobial resistance (AMR) has become a major health crisis worldwide, and it is expected to surpass cancer as one of the leading causes of death by 2050. Conventional antibiotics are struggling to keep pace with the rapidly evolving resistance trends, underscoring the urgent need for novel antimicrobial therapeutic strategies. Antimicrobial peptides (AMPs) function through diverse, often membrane-disrupting mechanisms that can address the latest challenges to resistance. However, the identification, prediction, and optimization of novel AMPs can be impeded by several issues, including extensive sequence spaces, context-dependent activity, and the higher costs associated with wet laboratory screenings. Recent developments in artificial intelligence (AI) have enabled large-scale mining of genomes, metagenomes, and quantitative species-resolved activity prediction, i.e., MIC, and de novo AMPs designed with integrated stability and toxicity filters. The current review has synthesized and highlighted progress across different discriminative models, such as classical machine learning and deep learning models and transformer embeddings, alongside graphs and geometric encoders, structure-guided and multi-modal hybrid learning approaches, closed-loop generative methods, and large language models (LLMs) predicted frameworks. This review compares models’ benchmark performances, highlighting AI-predicted novel hybrid approaches for designing AMPs, validated by in vitro and in vivo methods against clinical and resistant pathogens to increase overall experimental hit rates. Based on observations, multimodal paradigm strategies are proposed, focusing on identification, prediction, and characterization, followed by design frameworks, linking active-learning lab cycles, mechanistic interpretability, curated data resources, and uncertainty estimation. Therefore, for reproducible benchmarks and interoperable data, collaborative computational and wet lab experimental validations must be required to accelerate AI-driven novel AMP discovery to combat multidrug-resistant Gram-negative pathogens. Full article
(This article belongs to the Special Issue Novel Approaches to Prevent and Combat Antimicrobial Resistance)
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40 pages, 3169 KB  
Review
From Fossil to Function: Designing Next Generation Materials for a Low Carbon Economy
by Morgan Alamandi
Sustainability 2025, 17(22), 10254; https://doi.org/10.3390/su172210254 - 16 Nov 2025
Cited by 3 | Viewed by 2556
Abstract
The shift to a low carbon economy demands materials that minimize environmental impact while maintaining performance and scalability. This review examines sustainable alternatives across five key sectors; construction, polymers, functional materials, textiles, and electronics, and highlighting recent advances in low carbon cement, recyclable [...] Read more.
The shift to a low carbon economy demands materials that minimize environmental impact while maintaining performance and scalability. This review examines sustainable alternatives across five key sectors; construction, polymers, functional materials, textiles, and electronics, and highlighting recent advances in low carbon cement, recyclable polymers, and bio based coatings. We assess trade offs such as cost, durability, supply chain risk, and lifecycle emissions. Instead of listing emerging solutions, the paper emphasizes a unified design framework focused on performance alignment, green chemistry, criticality avoidance, and end-of-life planning. Enabling tools including machine learning, autonomous labs, lifecycle informed screening, and multiscale modeling, are also reviewed for their role in accelerating sustainable materials discovery. We highlight research gaps, methodological challenges in lifecycle data, and barriers to large scale deployment, aiming to guide more integrated and transparent material innovation. Full article
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33 pages, 5633 KB  
Article
The Emotional Science Lab: Exploring Social and Emotional Dynamics in Undergraduate Biomedical Science Discovery Learning
by Manuela Mura and Kate Ippolito
Educ. Sci. 2025, 15(10), 1278; https://doi.org/10.3390/educsci15101278 - 24 Sep 2025
Cited by 1 | Viewed by 2142
Abstract
Social and emotional learning (SEL) is seldom explicitly considered in science-based higher education (HE), yet we argue that group-based lab learning both requires and facilitates the development of valuable interpersonal and emotional skills. This study focuses on Year 1 and Year 2 Biomedical [...] Read more.
Social and emotional learning (SEL) is seldom explicitly considered in science-based higher education (HE), yet we argue that group-based lab learning both requires and facilitates the development of valuable interpersonal and emotional skills. This study focuses on Year 1 and Year 2 Biomedical Science undergraduates working in groups to undertake an innovative, discovery-based laboratory module. It explores students’ perceptions of how emotions impact science discovery learning and whether and how they used and developed social and emotional skills in this learning context. We draw together theories that explain the development of emotional intelligence and how people influence each other’s emotions, and apply them to an HE context. Data were collected using questionnaires and semi-structured interviews, and analysis identified three key themes: situated and social emotion in the lab, awareness of interpersonal emotional influence, and SEL as experiential and relational. These give insight into the subtle yet powerful ways that students work with emotion in the process of collaborative discovery learning. We identify successful strategies and challenges, and make recommendations for embedding SEL in Science, Technology, Engineering, and Mathematics (STEM) HE settings. These include approaches to integrate context-relevant emotional skill development, both explicitly and implicitly, and nurture peer emotional scaffolding. Full article
(This article belongs to the Special Issue Social and Emotional Learning and Wellbeing in Education)
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16 pages, 2619 KB  
Article
Innovative Alignment-Based Method for Antiviral Peptide Prediction
by Daniela de Llano García, Yovani Marrero-Ponce, Guillermin Agüero-Chapin, Francesc J. Ferri, Agostinho Antunes, Felix Martinez-Rios and Hortensia Rodríguez
Antibiotics 2024, 13(8), 768; https://doi.org/10.3390/antibiotics13080768 - 14 Aug 2024
Cited by 1 | Viewed by 4303
Abstract
Antiviral peptides (AVPs) represent a promising strategy for addressing the global challenges of viral infections and their growing resistances to traditional drugs. Lab-based AVP discovery methods are resource-intensive, highlighting the need for efficient computational alternatives. In this study, we developed five non-trained but [...] Read more.
Antiviral peptides (AVPs) represent a promising strategy for addressing the global challenges of viral infections and their growing resistances to traditional drugs. Lab-based AVP discovery methods are resource-intensive, highlighting the need for efficient computational alternatives. In this study, we developed five non-trained but supervised multi-query similarity search models (MQSSMs) integrated into the StarPep toolbox. Rigorous testing and validation across diverse AVP datasets confirmed the models’ robustness and reliability. The top-performing model, M13+, demonstrated impressive results, with an accuracy of 0.969 and a Matthew’s correlation coefficient of 0.71. To assess their competitiveness, the top five models were benchmarked against 14 publicly available machine-learning and deep-learning AVP predictors. The MQSSMs outperformed these predictors, highlighting their efficiency in terms of resource demand and public accessibility. Another significant achievement of this study is the creation of the most comprehensive dataset of antiviral sequences to date. In general, these results suggest that MQSSMs are promissory tools to develop good alignment-based models that can be successfully applied in the screening of large datasets for new AVP discovery. Full article
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17 pages, 2680 KB  
Review
Computational Characterization of Membrane Proteins as Anticancer Targets: Current Challenges and Opportunities
by Marina Gorostiola González, Pepijn R. J. Rakers, Willem Jespers, Adriaan P. IJzerman, Laura H. Heitman and Gerard J. P. van Westen
Int. J. Mol. Sci. 2024, 25(7), 3698; https://doi.org/10.3390/ijms25073698 - 26 Mar 2024
Cited by 4 | Viewed by 3625
Abstract
Cancer remains a leading cause of mortality worldwide and calls for novel therapeutic targets. Membrane proteins are key players in various cancer types but present unique challenges compared to soluble proteins. The advent of computational drug discovery tools offers a promising approach to [...] Read more.
Cancer remains a leading cause of mortality worldwide and calls for novel therapeutic targets. Membrane proteins are key players in various cancer types but present unique challenges compared to soluble proteins. The advent of computational drug discovery tools offers a promising approach to address these challenges, allowing for the prioritization of “wet-lab” experiments. In this review, we explore the applications of computational approaches in membrane protein oncological characterization, particularly focusing on three prominent membrane protein families: receptor tyrosine kinases (RTKs), G protein-coupled receptors (GPCRs), and solute carrier proteins (SLCs). We chose these families due to their varying levels of understanding and research data availability, which leads to distinct challenges and opportunities for computational analysis. We discuss the utilization of multi-omics data, machine learning, and structure-based methods to investigate aberrant protein functionalities associated with cancer progression within each family. Moreover, we highlight the importance of considering the broader cellular context and, in particular, cross-talk between proteins. Despite existing challenges, computational tools hold promise in dissecting membrane protein dysregulation in cancer. With advancing computational capabilities and data resources, these tools are poised to play a pivotal role in identifying and prioritizing membrane proteins as personalized anticancer targets. Full article
(This article belongs to the Special Issue Advances in the Molecular Biology of Proteins in Drug Research)
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19 pages, 3297 KB  
Article
Machine Learning-Based Anomaly Detection Using K-Mean Array and Sequential Minimal Optimization
by Saad Gadal, Rania Mokhtar, Maha Abdelhaq, Raed Alsaqour, Elmustafa Sayed Ali and Rashid Saeed
Electronics 2022, 11(14), 2158; https://doi.org/10.3390/electronics11142158 - 10 Jul 2022
Cited by 77 | Viewed by 8047
Abstract
Recently, artificial intelligence (AI) techniques have been used to describe the characteristics of information, as they help in the process of data mining (DM) to analyze data and reveal rules and patterns. In DM, anomaly detection is an important area that helps discover [...] Read more.
Recently, artificial intelligence (AI) techniques have been used to describe the characteristics of information, as they help in the process of data mining (DM) to analyze data and reveal rules and patterns. In DM, anomaly detection is an important area that helps discover hidden behavior within the data that is most vulnerable to attack. It also helps detect network intrusion. Algorithms such as hybrid K-mean array and sequential minimal optimization (SMO) rating can be used to improve the accuracy of the anomaly detection rate. This paper presents an anomaly detection model based on the machine learning (ML) technique. ML improves the detection rate, reduces the false-positive alarm rate, and is capable of enhancing the accuracy of intrusion classification. This study used a dataset known as network security-knowledge and data discovery (NSL-KDD) lab to evaluate a proposed hybrid ML technology. K-mean cluster and SMO were used for classification. In the study, the performance of the proposed anomaly detection was tested, and results showed that the use of K-mean and SMO enhances the rate of positive detection besides reducing the rate of false alarms and achieving a high accuracy at the same time. Moreover, the proposed algorithm outperformed recent and close work related to using similar variables and the environment by 14.48% and decreased false alarm probability (FAP) by (12%) in addition to giving a higher accuracy by 97.4%. These outcomes are attributed to the common algorithm providing an appropriate number of detectors to be generated with an acceptable accurate detection and a trivial false alarm probability (FAP). The proposed hybrid algorithm could be considered for anomaly detection in future data mining systems, where processing in real-time is highly likely to be reduced dramatically. The justification is that the hybrid algorithm can provide appropriate detectors numbers that can be generated with an acceptable detection accuracy and trivial FAP. Given to the low FAP, it is highly expected to reduce the time of the preprocessing and processing compared with the other algorithms. Full article
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17 pages, 12389 KB  
Article
Predicting Potential SARS-COV-2 Drugs—In Depth Drug Database Screening Using Deep Neural Network Framework SSnet, Classical Virtual Screening and Docking
by Nischal Karki, Niraj Verma, Francesco Trozzi, Peng Tao, Elfi Kraka and Brian Zoltowski
Int. J. Mol. Sci. 2021, 22(4), 1573; https://doi.org/10.3390/ijms22041573 - 4 Feb 2021
Cited by 40 | Viewed by 6144
Abstract
Severe Acute Respiratory Syndrome Corona Virus 2 has altered life on a global scale. A concerted effort from research labs around the world resulted in the identification of potential pharmaceutical treatments for CoVID-19 using existing drugs, as well as the discovery of multiple [...] Read more.
Severe Acute Respiratory Syndrome Corona Virus 2 has altered life on a global scale. A concerted effort from research labs around the world resulted in the identification of potential pharmaceutical treatments for CoVID-19 using existing drugs, as well as the discovery of multiple vaccines. During an urgent crisis, rapidly identifying potential new treatments requires global and cross-discipline cooperation, together with an enhanced open-access research model to distribute new ideas and leads. Herein, we introduce an application of a deep neural network based drug screening method, validating it using a docking algorithm on approved drugs for drug repurposing efforts, and extending the screen to a large library of 750,000 compounds for de novo drug discovery effort. The results of large library screens are incorporated into an open-access web interface to allow researchers from diverse fields to target molecules of interest. Our combined approach allows for both the identification of existing drugs that may be able to be repurposed and de novo design of ACE2-regulatory compounds. Through these efforts we demonstrate the utility of a new machine learning algorithm for drug discovery, SSnet, that can function as a tool to triage large molecular libraries to identify classes of molecules with possible efficacy. Full article
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27 pages, 2583 KB  
Article
Intrusion Detection System for the Internet of Things Based on Blockchain and Multi-Agent Systems
by Chao Liang, Bharanidharan Shanmugam, Sami Azam, Asif Karim, Ashraful Islam, Mazdak Zamani, Sanaz Kavianpour and Norbik Bashah Idris
Electronics 2020, 9(7), 1120; https://doi.org/10.3390/electronics9071120 - 10 Jul 2020
Cited by 151 | Viewed by 12347
Abstract
With the popularity of Internet of Things (IoT) technology, the security of the IoT network has become an important issue. Traditional intrusion detection systems have their limitations when applied to the IoT network due to resource constraints and the complexity. This research focusses [...] Read more.
With the popularity of Internet of Things (IoT) technology, the security of the IoT network has become an important issue. Traditional intrusion detection systems have their limitations when applied to the IoT network due to resource constraints and the complexity. This research focusses on the design, implementation and testing of an intrusion detection system which uses a hybrid placement strategy based on a multi-agent system, blockchain and deep learning algorithms. The system consists of the following modules: data collection, data management, analysis, and response. The National security lab–knowledge discovery and data mining NSL-KDD dataset is used to test the system. The results demonstrate the efficiency of deep learning algorithms when detecting attacks from the transport layer. The experiment indicates that deep learning algorithms are suitable for intrusion detection in IoT network environment. Full article
(This article belongs to the Special Issue AI-Enabled Security and Privacy Mechanisms for IoT)
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23 pages, 1749 KB  
Article
Exploring the Potential of Spherical Harmonics and PCVM for Compounds Activity Prediction
by Magdalena Wiercioch
Int. J. Mol. Sci. 2019, 20(9), 2175; https://doi.org/10.3390/ijms20092175 - 2 May 2019
Cited by 4 | Viewed by 3620
Abstract
Biologically active chemical compounds may provide remedies for several diseases. Meanwhile, Machine Learning techniques applied to Drug Discovery, which are cheaper and faster than wet-lab experiments, have the capability to more effectively identify molecules with the expected pharmacological activity. Therefore, it is urgent [...] Read more.
Biologically active chemical compounds may provide remedies for several diseases. Meanwhile, Machine Learning techniques applied to Drug Discovery, which are cheaper and faster than wet-lab experiments, have the capability to more effectively identify molecules with the expected pharmacological activity. Therefore, it is urgent and essential to develop more representative descriptors and reliable classification methods to accurately predict molecular activity. In this paper, we investigate the potential of a novel representation based on Spherical Harmonics fed into Probabilistic Classification Vector Machines classifier, namely SHPCVM, to compound the activity prediction task. We make use of representation learning to acquire the features which describe the molecules as precise as possible. To verify the performance of SHPCVM ten-fold cross-validation tests are performed on twenty-one G protein-coupled receptors (GPCRs). Experimental outcomes (accuracy of 0.86) assessed by the classification accuracy, precision, recall, Matthews’ Correlation Coefficient and Cohen’s kappa reveal that using our Spherical Harmonics-based representation which is relatively short and Probabilistic Classification Vector Machines can achieve very satisfactory performance results for GPCRs. Full article
(This article belongs to the Section Molecular Informatics)
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