Application Domains Research Articles

Blockchain Technology Application Domains along the E-Commerce Value Chain—A Qualitative Content Analysis of News Articles

Blockchain Technology Application Domains along the E-Commerce Value Chain—A Qualitative Content Analysis of News Articles

Explicit Context Integrated Recurrent Neural Network for applications in smart environments

The development and progress in sensor, communication, and computing technologies have led to smart environments. In such environments, data can easily be acquired not only from the monitored entities but also from the surroundings where the entity is operating. The data from the operating environment, which is not useful for learning models in isolation, is referred to as explicit context here. The performance of the predictive models can potentially improve when explicit contexts are taken into account. Typically, the data from various sensors are present in the form of time series. Recurrent Neural Networks (RNNs) are used for such data as they implicitly can deal with temporal contexts. However, while using RNNs for various smart environment applications, the available explicit contexts are often ignored or incorporated as primary (or ordinary) features into the model. Further, the conventional RNN models such as Elman RNN, Long Short-Term Memory (LSTM), and Gated Recurrent Unit (GRU) in their current form do not provide any mechanism to integrate explicit contexts. In this paper, we propose a Context Integrated RNN (CiRNN) that enables integrating explicit contexts represented in the form of contextual features. In CiRNN, the network weights are influenced by contextual features in such a way that the primary input features receive more weight if they are relevant in a given context. To show the efficacy of CiRNN, we selected three application domains, remaining useful life estimation for predictive maintenance, traffic forecasting for intelligent transportation systems, and appliance energy usage prediction for smart homes. These applications typically capture data from various sensors and provide scope for exploiting contextual information. For all three case studies, we used public datasets. The test results show that CiRNN performs better when compared to baseline models that incorporate contextual features as primary features, as well as in comparison to state-of-the-art models. The performance is measured in terms of RMSE, MAE, and score from an asymmetric scoring function. The latter measure is specific to the task of RUL estimation.

Meta-Analysis and Machine Learning Models for Anaerobic Biodegradation Rates of Organic Contaminants in Sediments and Sludge.

Anaerobic biodegradation rates (half-lives) of organic chemicals are pivotal for environmental risk assessment and remediation. Traditional experimental evaluation, constrained by prolonged, oxygen-free conditions, struggles to keep pace with emerging contaminants. Data-driven machine learning (ML) models serve as promising complements. However, reported quantitative structure-biodegradation relationships or ML models on anaerobic biodegradation are mostly based on small data sets (<100 records) and neglect experimental conditions, usually achieving compromised predictions. This work aimed to develop ML models for predicting the biodegradation half-lives of organic pollutants in anaerobic environments (i.e., sediment/soil and sludge). Focusing on important features of both chemicals and experimental conditions, we first curated two data sets, one for sediment/soil (SED) and the other for sludge (SLD), covering 978 records for 206 chemicals from the literature, and then conducted a meta-analysis. Next, we built a binary classification (half-life of 30 days as the cutoff) model with an accuracy of 81% and a regression model with R2 of 0.56 for SED based on LightGBM (80% and 0.31 for SLD based on Extra tree, respectively). The model interpretations underscored the significance of experimental conditions (e.g., temperature and inoculum dosage), as evidenced by their high feature importance, and the models were found to correctly capture the effects of chemical substructures, for example, branched structures and aromatic rings prolonged half-lives while methyl group and ortho-substitution on rings shortened half-lives. The applicability domains of the models were also defined, resulting in reasonable prediction for the half-lives of 41% (SED) or 67% (SLD) of over 4000 persistent, bioaccumulative, and toxic chemicals. Overall, this study pioneers ML models for predicting the anaerobic degradation half-lives, offering valuable support for future evaluation and implementation of chemical anaerobic biodegradation.

Designing an Intelligent Contract with Communications and Risk Data

Contract automation is a challenging topic within Artificial Intelligence and LegalTech. From digitised contracts via smart contracts, we are heading towards Intelligent Contracts (iContracts). We will address the main challenge of iContracts: the handling of communications and risk data in contract automation. Our Research Question reads: to what extent is it possible to develop an ontology that automates contracts with communications and risk data? The article designs and conceptualises an iContract ontology. Our findings validate the conceptual expressiveness of our ontology. A brief discussion highlights the value of the ontology design and its application domains. From the results, we may conclude that the current method is innovative and that further research is necessary for handling more complex use cases.

Computational approaches for lead compound discovery in dipeptidyl peptidase-4 inhibition using machine learning and molecular dynamics techniques

The prediction of possible lead compounds from already-known drugs that may present DPP-4 inhibition activity imply a advantage in the drug development in terms of time and cost to find alternative medicines for the treatment of Type 2 Diabetes Mellitus (T2DM). The inhibition of dipeptidyl peptidase-4 (DPP-4) has been one of the most explored strategies to develop potential drugs against this condition. A diverse dataset of molecules with known experimental inhibitory activity against DPP-4 was constructed and used to develop predictive models using different machine-learning algorithms. Model M36 is the most promising one based on the internal and external performance showing values of Q2CV = 0.813, and Q2EXT = 0.803. The applicability domain evaluation and Tropsha's analysis were conducted to validate M36, indicating its robustness and accuracy in predicting pIC50 values for organic molecules within the established domain. The physicochemical properties of the ligands, including electronegativity, polarizability, and van der Waals volume were relevant to predict the inhibition process. The model was then employed in the virtual screening of potential DPP4 inhibitors, finding 448 compounds from the DrugBank and 9 from DiaNat with potential inhibitory activity. Molecular docking and molecular dynamics simulations were used to get insight into the ligand-protein interaction. From the screening and the favorable molecular dynamic results, several compounds including Skimmin (pIC50 = 3.54, Binding energy = −8.86 kcal/mol), bergenin (pIC50 = 2.69, Binding energy = −13.90 kcal/mol), and DB07272 (pIC50 = 3.97, Binding energy = −25.28 kcal/mol) seem to be promising hits to be tested and optimized in the treatment of T2DM. This results imply a important reduction in cost and time on the application of this drugs because all the information about the its metabolism is already available.

A comprehensive study of auto-encoders for anomaly detection: Efficiency and trade-offs

Unsupervised anomaly detection (UAD) is a diverse research area explored across various application domains. Over time, numerous anomaly detection techniques, including clustering, generative, and variational inference-based methods, are developed to address specific drawbacks and advance state-of-the-art techniques. Deep learning and generative models recently played a significant role in identifying unique challenges and devising advanced approaches. Auto-encoders (AEs) represent one such powerful technique that combines generative and probabilistic variational modeling with deep architecture. Auto-Encoder aims to learn the underlying data distribution to generate consequential sample data. This concept of data generation and the adoption of generative modeling have emerged in extensive research and variations in Auto-Encoder design, particularly in unsupervised representation learning. This study systematically reviews 11 Auto-Encoder architectures categorized into three groups, aiming to differentiate their reconstruction ability, sample generation, latent space visualization, and accuracy in classifying anomalous data using the Fashion-MNIST (FMNIST) and MNIST datasets. Additionally, we closely observed the reproducibility scope under different training parameters. We conducted reproducibility experiments utilizing similar model setups and hyperparameters and attempted to generate comparative results to address the scope of improvements for each Auto-Encoder. We conclude this study by analyzing the experimental results, which guide us in identifying the efficiency and trade-offs among auto-encoders, providing valuable insights into their performance and applicability in unsupervised anomaly detection techniques.

Chemical space exploration with Molpher: Generating and assessing a glucocorticoid receptor ligand library.

Computational exploration of chemical space is crucial in modern cheminformatics research for accelerating the discovery of new biologically active compounds. In this study, we present a detailed analysis of the chemical library of potential glucocorticoid receptor (GR) ligands generated by the molecular generator, Molpher. To generate the targeted GR library and construct the classification models, structures from the ChEMBL database as well as from the internal IMG library, which was experimentally screened for biological activity in the primary luciferase reporter cell assay, were utilized. The composition of the targeted GR ligand library was compared with a reference library that randomly samples chemical space. A random forest model was used to determine the biological activity of ligands, incorporating its applicability domain using conformal prediction. It was demonstrated that the GR library is significantly enriched with GR ligands compared to the random library. Furthermore, a prospective analysis demonstrated that Molpher successfully designed compounds, which were subsequently experimentally confirmed to be active on the GR. A collection of 34 potential new GR ligands was also identified. Moreover, an important contribution of this study is the establishment of a comprehensive workflow for evaluating computationally generated ligands, particularly those with potential activity against targets that are challenging to dock.

Bridging the Gap Between Human Toxicology and Ecotoxicology Under One Health Perspective by a Cross-Species Adverse Outcome Pathway Network for Reproductive Toxicity.

Although ecotoxicological and toxicological risk assessments are performed separately from each other, recent efforts have been made in both disciplines to reduce animal testing and develop predictive approaches instead, for example, via conserved molecular markers, and in vitro and in silico approaches. Among them, adverse outcome pathways (AOPs) have been proposed to facilitate the prediction of molecular toxic effects at larger biological scales. Thus, more toxicological data are used to inform on ecotoxicological risks and vice versa. An AOP has been previously developed to predict reproductive toxicity of silver nanoparticles via oxidative stress on the nematode Caenorhabditis elegans (AOPwiki ID 207). Following this previous study, our present study aims to extend the biologically plausible taxonomic domain of applicability (tDOA) of AOP 207. Various types of data, including in vitro human cells, in vivo, and molecular to individual, from previous studies have been collected and structured into a cross-species AOP network that can inform both human toxicology and ecotoxicology risk assessments. The first step was the collection and analysis of literature data to fit the AOP criteria and build a first AOP network. Then, key event relationships were assessed using a Bayesian network modeling approach, which gave more confidence in our overall AOP network. Finally, the biologically plausible tDOA was extended using in silico approaches (Genes-to-Pathways Species Conservation Analysis and Sequence Alignment to Predict Across Species Susceptibility), which led to the extrapolation of our AOP network across over 100 taxonomic groups. Our approach shows that various types of data can be integrated into an AOP framework, and thus facilitates access to knowledge and prediction of toxic mechanisms without the need for further animal testing. Environ Toxicol Chem 2024;00:1-14. © 2024 The Authors. Environmental Toxicology and Chemistry published by Wiley Periodicals LLC on behalf of SETAC.

Databases in Edge and Fog Environments: A Survey

While a significant number of databases are deployed in cloud environments, pushing part or all data storage and querying planes closer to their sources (i.e., to the edge) can provide advantages in latency, connectivity, privacy, energy, and scalability. This article dissects the advantages provided by databases in edge and fog environments by surveying application domains and discussing the key drivers for pushing database systems to the edge. At the same time, it also identifies the main challenges faced by developers in this new environment and analyzes the mechanisms employed to deal with them. By providing an overview of the current state of edge and fog databases, this survey provides valuable insights into future research directions.

Prediction of Human Liver Microsome Clearance with Chirality-Focused Graph Neural Networks.

In drug candidate design, clearance is one of the most crucial pharmacokinetic parameters to consider. Recent advancements in machine learning techniques coupled with the growing accumulation of drug data have paved the way for the construction of computational models to predict drug clearance. However, concerns persist regarding the reliability of data collected from public sources, and a majority of current in silico quantitative structure-property relationship models tend to neglect the influence of molecular chirality. In this study, we meticulously examined human liver microsome (HLM) data from public databases and constructed two distinct data sets with varying HLM data quantity and quality. Two baseline models (RF and DNN) and three chirality-focused GNNs (DMPNN, TetraDMPNN, and ChIRo) were proposed, and their performance on HLM data was evaluated and compared with each other. The TetraDMPNN model, which leverages chirality from 2D structure, exhibited the best performance with a test R2 of 0.639 and a test root-mean-squared error of 0.429. The applicability domain of the model was also defined by using a molecular similarity-based method. Our research indicates that graph neural networks capable of capturing molecular chirality have significant potential for practical application and can deliver superior performance.

Logistics 4.0 – digital transformation with smart connected tracking and tracing devices

Tracking and tracing devices can provide real-time information from the supply chain and enable digital transformation in the logistics and supply chain industry. In this connection, Logistics 4.0 refers to the potential for information technology and smart connected assets to be used in logistics in the same way as the Industry 4.0 concept which has been applied in operations and manufacturing. This paper analyses current tracking and tracing-focused applications that can provide value for logistics operations through a case study approach.This study employs an exploratory multiple-case study approach, which is based on interviews with development project stakeholders. The paper analyses three industrial case studies and how tracking/tracing applications are connected to value processes.The findings of this study show that the value of Logistics 4.0, through the deployment of tracking/tracing applications, is delivered in terms of operational efficiency, visibility, transparency, and safety/security. The payback depends on the volume of transactions, the possibility of reusing the tracking tags, the duration of trips, and the supply chain structure. The paper provides insight into how Logistics 4.0 technology can enhance logistics performance value. Based on the analysis, the study proposes the following potential application domains: (1) intermodal tracking of the shipments for operations control, (2) asset management of containers, and (3) certification of the process steps and authenticity.

Forming the conceptual foundations of a sustainable development accounting system and reflecting its results in reporting

The subject of this study is sustainable development accounting, particularly its role in shaping environmental and social indicators of enterprises. The paper pays special attention to the issue of insufficient integration of environmental and social aspects into conventional financial accounting. It identifies the need to devise methodologies that include social and ecological indicators in financial reporting, to provide a more comprehensive understanding of the impact of enterprise activities on society and the environment. The results demonstrate that the implementation of sustainable development accounting allows for a comprehensive assessment of the financial, social, and environmental impact of the enterprise. Analysis of sources proves that enterprises that use this approach have better opportunities for risk forecasting and resource management, which increases their competitiveness and responsibility to society. The interpretation of the results emphasizes that the success of sustainable development accounting is conditioned by the ability to integrate comprehensive data about the impact of enterprise activities on the environment and society into the general management system. Such integration allows enterprises not only to meet regulatory requirements but also to enhance their overall value and image. The features and distinctive characteristics of the results are that they enable companies to conduct more transparent and responsible business. The implementation of sustainable development accounting systems gives enterprises the ability not only to reduce the negative impact on the environment but also to effectively engage resources to address social issues. The domain of practical application of the results extends to corporate governance, socially responsible business, investment analysis, and environmental assessment. It includes internal and external regulation, stakeholder requirements, and strategic planning at enterprises

Digitalization, AI, and robotics for good care and work? German policy imaginaries of healthcare technologies

Abstract Healthcare is being discussed as an increasingly important application domain for new digital, artificial intelligence–enabled, and robotic technologies. This area has garnered interest from policymakers who seek to harness technological advancements in their quest for providing adequate healthcare to aging populations and modernizing healthcare jobs. In this article, we analyze the sociotechnical imaginary of healthcare technology constructed in German public policy. We analyze 22 pertinent German policy documents from the years 2018–22, drawing on a conceptual frame of sociotechnical imaginaries and dramaturgical studies of futuring. Our analysis shows how healthcare is imagined as a sector in crisis, how technology is promoted as a solution, and how anticipated resistances to technological solutions are being met with the narratives of “technological assistance,” the provision of “good care,” and the facilitation of “good work” within the healthcare sector.

Technical debt in AI-enabled systems: On the prevalence, severity, impact, and management strategies for code and architecture

Context:Artificial Intelligence (AI) is pervasive in several application domains and promises to be even more diffused in the next decades. Developing high-quality AI-enabled systems — software systems embedding one or multiple AI components, algorithms, and models — could introduce critical challenges for mitigating specific risks related to the systems’ quality. Such development alone is insufficient to fully address socio-technical consequences and the need for rapid adaptation to evolutionary changes. Recent work proposed the concept of AI technical debt, a potential liability concerned with developing AI-enabled systems whose impact can affect the overall systems’ quality. While the problem of AI technical debt is rapidly gaining the attention of the software engineering research community, scientific knowledge that contributes to understanding and managing the matter is still limited. Objective:In this paper, we leverage the expertise of practitioners to offer useful insights to the research community, aiming to enhance researchers’ awareness about the detection and mitigation of AI technical debt. Our ultimate goal is to empower practitioners by providing them with tools and methods. Additionally, our study sheds light on novel aspects that practitioners might not be fully acquainted with, contributing to a deeper understanding of the subject. Method:We develop a survey study featuring 53 AI practitioners, in which we collect information on the practical prevalence, severity, and impact of AI technical debt issues affecting the code and the architecture other than the strategies applied by practitioners to identify and mitigate them. Results:The key findings of the study reveal the multiple impacts that AI technical debt issues may have on the quality of AI-enabled systems (e.g., the high negative impact that Undeclared consumers has on security, whereas Jumbled Model Architecture can induce the code to be hard to maintain) and the little support practitioners have to deal with them, limited to apply manual effort for identification and refactoring. Conclusion:We conclude the article by distilling lessons learned and actionable insights for researchers.

Step Forward Cross Validation for Bioactivity Prediction: Out of Distribution Validation in Drug Discovery.

Recent advances in machine learning methods for materials science have significantly enhanced accurate predictions of the properties of novel materials. Here, we explore whether these advances can be adapted to drug discovery by addressing the problem of prospective validation - the assessment of the performance of a method on out-of-distribution data. First, we tested whether k-fold n-step forward cross-validation could improve the accuracy of out-of-distribution small molecule bioactivity predictions. We found that it is more helpful than conventional random split cross-validation in describing the accuracy of a model in real-world drug discovery settings. We also analyzed discovery yield and novelty error, finding that these two metrics provide an understanding of the applicability domain of models and an assessment of their ability to predict molecules with desirable bioactivity compared to other small molecules. Based on these results, we recommend incorporating a k-fold n-step forward cross-validation and these metrics when building state-of-the-art models for bioactivity prediction in drug discovery.

Low Resource Summarization using Pre-trained Language Models

With the advent of Deep Learning based Artificial Neural Networks models, Natural Language Processing (NLP) has witnessed significant improvements in textual data processing in terms of its efficiency and accuracy. However, the research is mostly restricted to high-resource languages such as English and low-resource languages still suffer from a lack of available resources in terms of training datasets as well as models with even baseline evaluation results. Considering the limited availability of resources for low-resource languages, we propose a methodology for adapting self-attentive transformer-based architecture models (mBERT, mT5) for low-resource summarization, supplemented by the construction of a new baseline dataset (76.5k article, summary pairs) in a low-resource language Urdu. Choosing news (a publicly available source) as the application domain has the potential to make the proposed methodology useful for reproducing in other languages with limited resources. Our adapted summarization model urT5 with up to 44.78% reduction in size as compared to mT5 can capture contextual information of low resource language effectively with evaluation score (up to 46.35 ROUGE-1, 77 BERTScore) at par with state-of-the-art models in high resource language English (PEGASUS: 47.21, BART: 45.14 on XSUM Dataset) . The proposed method provided a baseline approach towards extractive as well as abstractive summarization with competitive evaluation results in a limited resource setup.

Prompting GPT –4 to support automatic safety case generation

In the ever-evolving field of software engineering, the advent of large language models and conversational interfaces, exemplified by ChatGPT, represents a significant revolution. While their potential is evident in various domains, this paper expands upon our previous research, where we experimented with GPT–4, on its ability to create safety cases. A safety case is a structured argument supported by a body of evidence to demonstrate that a given system is safe to operate in a given environment. In this paper, we first determine GPT–4’s comprehension of the Goal Structuring Notation (GSN), a well-established notation for visually representing safety cases. Additionally, we conduct four distinct experiments using GPT–4 to evaluate its ability to generate safety cases within a specified system and application domain. To assess GPT–4’s performance in this context, we compare the results it produces with the ground-truth safety cases developed for an X-ray system, a machine learning-enabled component for tire noise recognition in a vehicle, and a lane management system from the automotive domain. This comparison enables us to gain valuable insights into the model’s generative capabilities. Our findings indicate that GPT–4 is able to generate moderately accurate and reasonable safety cases.

Attenuating majority attack class bias using hybrid deep learning based IDS framework

In real-time application domains, like finance, healthcare and defence, delay in service or stealing information may lead to unrecoverable consequences. So, early detection of intrusion is important to prevent security breaches. In recent days, anomaly-based intrusion detection using Hybrid Deep Learning approaches are becoming more popular. The most used benchmark datasets in the literature are NSL-KDD and UNSW-NB15, and these datasets are imbalanced. The models built on imbalanced datasets may lead to biased results towards majority classes by neglecting the minority class, even though they are equally important. In many cases, high accuracy is achieved for majority classes in the imbalanced datasets. But, the class-level performances are poor with respect to the minority class. The class balancing will also play an important role in attenuating the bias in prediction for imbalanced datasets. In this paper, a Hybrid Deep Learning Based Intrusion Detection (HDLBID) framework is proposed with CNN-BiLSTM combination. The four techniques, namely, Random Oversampling (ROS), ADASYN, SMOTE, and SMOTE-Tomek, are used for class balancing in the proposed HDLBID framework. The proposed HDLBID with SMOTE-Tomek achieves an overall accuracy of 99.6% with NSL-KDD and 89.02% for UNSW-NB15. It results in an improvement of 13.67% for NSL-KDD and 10.62% for UNSW-NB15 over the existing recent related models. In the proposed HDLBID, in addition to overall accuracy, the class-level F1 score is also calculated. A comparative study is presented to show the effectiveness of balancing dataset compared to imbalanced dataset, and observed that the SMOTE-Tomek class balancing comparatively performed well. An improvement of 37.43% is observed in the U2R class of the NSL-KDD dataset and 61.65% improvement is seen in the Worms class of the UNSW-NB15 dataset, both with SMOTE-Tomek class balancing. Therefore, the proposed HDLBID with SMOTE-Tomek class balancing reports the best results in terms of overall accuracy compared to existing recent related approaches. Also, in terms of class-level analysis, HDLBID reports best results with SMOTE-Tomek over imbalanced version of datasets.

A SAR and QSAR study on 3CLpro inhibitors of SARS-CoV-2 using machine learning methods

ABSTRACT The 3C-like Proteinase (3CLpro) of novel coronaviruses is intricately linked to viral replication, making it a crucial target for antiviral agents. In this study, we employed two fingerprint descriptors (ECFP_4 and MACCS) to comprehensively characterize 889 compounds in our dataset. We constructed 24 classification models using machine learning algorithms, including Support Vector Machine (SVM), Random Forest (RF), extreme Gradient Boosting (XGBoost), and Deep Neural Networks (DNN). Among these models, the DNN- and ECFP_4-based Model 1D_2 achieved the most promising results, with a remarkable Matthews correlation coefficient (MCC) value of 0.796 in the 5-fold cross-validation and 0.722 on the test set. The application domains of the models were analysed using dSTD-PRO calculations. The collected 889 compounds were clustered by K-means algorithm, and the relationships between structural fragments and inhibitory activities of the highly active compounds were analysed for the 10 obtained subsets. In addition, based on 464 3CLpro inhibitors, 27 QSAR models were constructed using three machine learning algorithms with a minimum root mean square error (RMSE) of 0.509 on the test set. The applicability domains of the models and the structure-activity relationships responded from the descriptors were also analysed.

A Review of Impedance Spectroscopy Technique: Applications, Modelling, and Case Study of Relative Humidity Sensors Development

Impedance Spectroscopy (IS) is a general term for the technique referring to small-signal measurements of the linear electrical response of a domain of interest. This method is based on the analysis of the system’s electrical response to yield helpful information about its domain-dependent physicochemical properties (generally, the analysis is carried out in the frequency domain). Nowadays, there are many areas of application where IS can be used to evaluate or enhance the development of emerging products and processes. As a contribution to this field of research, this paper presents relevant theoretical–practical aspects of the interpretation and analysis of the electrical behavior of materials based on IS and IS modelling. The work starts by historically introducing IS and then goes through different domains of application of the technique, such as Materials Science and correlated areas. Afterwards, an introduction to IS usage for constructing equivalent electrical circuits is presented, aiming at modelling the materials’ electrical behavior, followed by examples from the literature that use the two possible circuit development approaches, the series and the parallel association of circuit elements. Lastly, the authors present a case study of their most recent efforts of a circuit model development of relative humidity (RH) sensors based on heterogeneous mixed metal oxide (MMO) nanostructures, used to understand and identify existing contributions to the overall electrical response of the sensors to moisture; in their case, the electrical response of the MMO sensors was modelled with a high level of superposition between the experimental and fitted data, using a parallel combination of circuit elements, which is an unconventional one.