From Fair Graphs to Fair Data: A DAG-Based Approach to Mitigating Bias in AI Systems

Aim: The majority of machine learning (ML) models in healthcare are built on retrospective data, much of which is collected without explicit patient consent for use in artificial intelligence (AI) and ML applications. The primary aim of this study was to evaluate whether clinicians and scientific researchers themselves consent to provide their own data for the training of ML models. Materials and Methods: This survey was conducted through an anonymous online survey, utilizing platforms such as Telegram, LinkedIn, and Viber. The target audience comprised specific international groups, primarily Russian, German, and English-speaking, of clinicians and scientific researchers. These participants ranged in their levels of expertise and experience, from beginners to veterans. The survey centered on a singular, pivotal question: “Do You Consent to the Use of Your Biological and Private Data for Training Machine Learning and AI Models?” Respondents had the option to choose from three responses: “Yes” and “No”. Results: The survey was conducted in January 2024. A total of 119 unique and verified individuals participated in the survey. The results revealed that only 50% of respondents (63 persons) expressed consent to provide their own data for the training of ML and AI models. Conclusion: In the development of ML and AI models, particularly open-source ones, it is crucial to ascertain whether participants are willing to provide their private data. While ML algorithms can transform the nature of data, it is important to remember that the primary owner of this data is the individual. Our findings show that in 50% of the cases, even participants from scientific research and clinical backgrounds – individuals typically accountable for ensuring data quality in AI and ML model development – do not consent to the use of their data in AI and ML settings. This highlights the need for more stringent consent processes and ethical considerations in the utilization of personal data in AI and ML research.

HADA: An automated tool for hardware dimensioning of AI applications

Accurate estimation of reference evapotranspiration (ETo) plays a vital role in irrigation and water resource planning. The Penman–Monteith method recommended by the Food and Agriculture Organization (FAO PM56) is widely used and considered a standard to calculate ETo. However, FAO PM56 cannot be used with limited meteorological variables, so it is compulsory to choose an alternative model for ETo estimation, which requires fewer variables. This study built ten machine learning (ML) models based on multi-function, neural network, and tree-based structure against the FAO PM56 method. For this purpose, time series temperature data on a monthly scale are only used to train ML models. The developed ML models were applied to estimate ETo at different test stations and the obtained results were compared with the FAO PM56 method to verify and validate their performance in ETo estimation for the selected stations. In addition, multiple statistical indicators, including root-mean-square error (RMSE), coefficient of determination (R2), mean absolute error (MAE), Nash–Sutcliffe efficiency (NSE), and correlation coefficient (r) were calculated to compare the performance of each ML model on ETo estimation. Among the applied ML models, the ETo tree boost (TB) ML model outperformed the other ML models in estimating ETo in diverse climatic conditions based on statistical indicators (R2, NSE, r, RMSE, and MAE). Moreover, the observed R2, NSE, and r were the highest for the TB ML model, while RMSE and MAE were found to be the lowest at the study sites compared to other applied ML models. Lastly, ETo point data yielded from the TB ML model was used in an interpolation process to create monthly and annual ETo maps. Based on the ETo maps, this study suggests mainly a focus on areas with high ETo values and proper irrigation scheduling of crops to ensure water sustainability.

Reconstructing the emergence of the modern continental crust is crucial to understand the evolution of the crust, the onset of plate tectonics, elemental cycling, and long-term climate. However, it remains highly contentious about when and how the major subaerial continental crust emerged over time. Here, we used a machine learning (ML) model (XGBoost) to reveal the exposed history of continental crust over the last 3.8 billion years ago (Ga). First, we compiled ~10,000 modern subaerial or submarine basalts with major and trace elements to train the ML model. Then, the trained ML model (with resampling) was utilized to predict and calculate the mean proportions of subaerially erupted continental basaltic rocks since 3.8 Ga. The result suggested that the subaerial proportion only reached about 50% at ~2.5 Ga, indicating the exposure of the continental crust was far from the present-day level at the end of the Archean era. On the other hand, since ~1.8 Ga, the subaerial proportion of the continental crust exhibited a dynamic balance between ~60% and 80%, reaching the present-day level.

Federated learning enables privacy-preserving and data-efficient dimension prediction and part qualification across additive manufacturing factories

Batteries, recognized as effective energy storage solutions, are considered the main facilitators of the world-wide transition towards clean and renewable energy sources. Among different types of batteries, lithium-ion (Li-ion) variants offer higher energy densities and relatively longer life spans when compared to other types. Nonetheless, a primary concern with these batteries is their lifetime. Batteries undergo various degradation mechanisms under storage and use, significantly impacting their lifespan. To this end, it is crucial to predict the degradation and lifetime of Li-ion batteries under given conditions.Researchers use three main methodologies to perform battery health diagnostics and to predict the lifetime of batteries. One approach revolves around using mechanistic, first-principle electrochemical models, also known as physics-based models. If equipped with proper thermodynamic theories, such models can show promising capabilities; however, holistic degradation prediction with these models is still challenging due to the computational complexities and the multitude of parameters that need to be fine-tuned in this approach. The other common strategy is to use empirical models to predict battery degradation. These models generally entail fewer parameters to be identified and are computationally less intensive to solve. Nonetheless, empirical models can suffer from the accuracy point-of-view as they are constrained to predict degradation trends introduced by certain degradation modes. Another common technique in battery life prediction is to utilize purely data-driven methods, such as machine learning (ML) algorithms, which also have shown promising results in the literature on rapid health predictions. However, these methods require large volumes of experimental data for training and testing ML models to ensure accuracy. In addition, data-driven methods are likely to extrapolate poorly to conditions beyond their training data and are indifferent towards the underlying degradation mechanisms. Recently, physics-informed machine learning (PI-ML) methods have garnered significant attention. They integrate physics-based or empirical models (developed based on physics) with a data-driven approach and allow one to train ML models on a smaller set of experimental data.To the best of the authors’ knowledge, the performance comparison between first-principle and empirical models when integrated within PI-ML remains unclear. Therefore, in this work, we aim to compare these two models when applied to prognostics (capacity forecasting and remaining useful life prediction) of a set of Li-ion batteries. To perform this study, we generate aging data for 40 Li-ion coin cells cycled under randomized conditions. Each cell undergoes a three-step charging stage followed by a two-step discharge stage. After obtaining the aging data, we will develop two PI-ML models, one equipped with a physics-based model and another with a set of empirical models. Both PI-ML models in this work will follow the sequential integration approach, where the training data for the final PI-ML model come from both experimental and computational data, the latter of which are obtained from the physics-based or empirical models. The parameters for the physics-based and empirical models are identified from another set of experimental data. Finally, the PI-ML models will be tested with experimental data obtained at different cycling conditions. The data flow for the sequential architecture of PI-ML is shown in the attached figure. This comparative study will help identify the performance of physics-based and empirical models when integrated into PI-ML. The main performance metric considered in this work is each model’s ability to extrapolate beyond the experimental training data set, hence aiding the final PI-ML model in generalizing to conditions not covered by its experimental training data set. Figure 1

The future 6G network will be able to connect massive and various unmanned vehicles (UxVs) into the network, bringing novel requirements toward UxV network security and data privacy. Deploying machine learning (ML)-based intrusion detection on UxVs can be one promising approach. The conventional approach cannot fulfill security and privacy requirements, as the structure can be more flexible, and there may be a lack of a central node in the 6G-based UxV network. Moreover, UxV clients can exhibit high heterogeneity with extremely class-imbalanced training samples. With the presence of federated learning (FL), UxVs can collaborate to train and update ML models while preserving data privacy in the UxV security critical scenario. However, most past works focused on centralized approaches, using cloud servers to assist intrusion detection and service deployments. This article introduces an FL framework with a decentralized design for training ML models on UxVs using intrusion detection as a study case. This scheme can be more flexible, as UxV clients can collaborate to train and synchronize models without the central server. Simulation experiments were conducted to evaluate the efficiency of the proposed approach. Experimental results and theoretical analysis confirm that the proposed method outperforms baseline models with FedAvg and local-trained client models.

In the area of machine learning (ML) training data optimization through the construction of compact data, the focus of this paper is presented. The concept of compact data design, aimed at creating an optimized dataset that maximizes benefits without the need to manage a vast amount of complex data, is introduced. Improvements in the methods for optimizing ML training have been incorporated into the development of artificial intelligence (AI) systems. The introduction of understanding ML training datasets as a facet of Explainable AI (XAI), comprehensible to humans, has been made. Among the methods of XAI, the evaluation of input feature importance stands out as a way to enhance the accuracy of complex ML models. The innovative method of compact data design for optimizing ML training through dataset reduction is proposed. The performance of an ML-based malware detection system, along with its variant utilizing compact data, has been assessed, demonstrating the maintenance of 99% accuracy. By applying a 76% reduced input dataset, the speed ofMLtraining with the novel compact data design could be maximized, suggesting that anMLsystem trained in this manner could achieve statistically equivalent accuracy with only 57% of the original data sample size.

Machine learning (ML) models based on a large data set of in-cylinder flow fields of an IC engine obtained by high-speed particle image velocimetry allow the identification of relevant flow structures underlying cycle-to-cycle variations of engine performance. To this end, deep feature learning is employed to train ML models that predict cycles of high and low in-cylinder maximum pressure. Deep convolutional autoencoders are self-supervised-trained to encode flow field features in low dimensional latent space. Without the limitations ascribable to manual feature engineering, ML models based on these learned features are able to classify high energy cycles already from the flow field during late intake and the compression stroke as early as 290 crank angle degrees before top dead center ([Formula: see text]) with a mean accuracy above chance level. The prediction accuracy from [Formula: see text] to [Formula: see text] is comparable to baseline ML approaches utilizing an extensive set of engineered features. Relevant flow structures in the compression stroke are revealed by feature analysis of ML models and are interpreted using conditional averaged flow quantities. This analysis unveils the importance of the horizontal velocity component of in-cylinder flows in predicting engine performance. Combining deep learning and conventional flow analysis techniques promises to be a powerful tool for ultimately revealing high-level flow features relevant to the prediction of cycle-to-cycle variations and further engine optimization.

Covalent inhibition offers many advantages over non-covalent inhibition, but covalent warhead reactivity must be carefully balanced to maintain potency while avoiding unwanted side effects. While warhead reactivities are commonly measured with assays, a computational model to predict warhead reactivities could be useful for several aspects of the covalent inhibitor design process. Studies have shown correlations between covalent warhead reactivities and quantum mechanic (QM) properties that describe important aspects of the covalent reaction mechanism. However, the models from these studies are often linear regression equations and can have limitations associated with their usage. Applications of machine learning (ML) models to predict covalent warhead reactivities with QM descriptors are not extensively seen in the literature. This study uses QM descriptors, calculated at different levels of theory, to train ML models to predict reactivities of covalent acrylamide warheads. The QM/ML models are compared with linear regression models built upon the same QM descriptors and with ML models trained on structure-based features like Morgan fingerprints and RDKit descriptors. Experiments show that the QM/ML models outperform the linear regression models and the structure-based ML models, and literature test sets demonstrate the power of the QM/ML models to predict reactivities of unseen acrylamide warhead scaffolds. Ultimately, these QM/ML models are effective, computationally feasible tools that can expedite the design of new covalent inhibitors.

Achieving operational excellence and efficiency is a constant goal in manufacturing and production, driven by the need to reduce waste and optimize processes in today’s competitive environment. The era of Industry 4.0 offers advanced technologies such as Artificial Intelligence (AI), robotics, IoT and cloud computing to support this pursuit, aligning with philosophies like lean manufacturing. However, modeling and optimizing complex production systems, which involve nonlinear behavior, interdependencies and time delays, remains a significant challenge. This research proposes a hybrid AI solution for optimizing production efficiency by combining Data Envelopment Analysis (DEA), Machine Learning (ML)-based simulation and Genetic Algorithms (GA). DEA is used to identify the efficient frontier of the production system based on historical or synthetic data. This data is used to train an ML model capable of simulating system behavior. GA is then applied to search for the optimal input configurations and control parameters to maximize efficiency, considering operational constraints. The methodology was applied and validated using real sensor data from a thermoelectric power plant. The process included data preparation with outlier removal using the Z-score method, calculation of relative efficiency using DEA-CCR, training ML models to predict outputs and efficiencies, and applying GA to identify ideal settings. The implementation resulted in significant improvements, with efficiency gains of 25% and 58% in two tested models, outperforming conventional closed-loop control systems. The approach also demonstrated that separating the optimization phase using GA from the DEA and ML training phases can significantly reduce computational time. As a result, the solution not only optimizes resource use and reduces production costs but also provides greater flexibility to production systems by reducing the direct dependency between high output levels and overall efficiency. The developed framework presents a practical, accessible and effective solution for production systems. It is adaptable to various industrial sectors and contributes to the data-driven digital transformation within the scope of Industry 4.0.

Surrogate-assisted hydraulic fracture optimization workflow with applications for shale gas reservoir development: a comparative study of machine learning models

In recent years, the microbiome has been recognized as an important factor associated with cardiovascular disease (CVD), which is the leading cause of human mortality worldwide. Disparities in gut microbial compositions between individuals with and without CVD were reported, whereby, we hypothesized that utilizing such microbiome-based data for training with supervised machine learning (ML) models could be exploited as a new strategy for evaluation of cardiovascular health. To test our hypothesis, we analyzed the metagenomics data extracted from the American Gut Project. Specifically, 16S rRNA reads from stool samples of 478 CVD and 473 non-CVD control samples were analyzed using five supervised ML algorithms: random forest (RF), support vector machine with radial kernel (svmRadial), decision tree (DT), elastic net (ENet) and neural networks (NN). Thirty-nine differential bacterial taxa (LEfSe: LDA > 2) were identified between CVD and non-CVD groups. ML classifications, using these taxonomic features, achieved an AUC (area under the receiver operating characteristic curve) of ~0.58 (RF). However, by choosing the top 500 high-variance features of operational taxonomic units (OTUs) for training ML models, an improved AUC of ~0.65 (RF) was achieved. Further, by limiting the selection to only the top 25 highly contributing OTU features to reduce the dimensionality of feature space, the AUC was further significantly enhanced to ~0.70 (RF). In summary, this study is the first to demonstrate the successful development of a ML model using microbiome-based datasets for a systematic diagnostic screening of CVD.

Digitalisation of health and the use of health data in artificial intelligence, and machine learning (ML), including for applications that will then in turn be used in healthcare are major...

Empowered by promising artificial intelligence, the traditional Internet of Things is evolving into the Artificial Intelligence of Things (AIoT), which is an important enabling technology for Industry 4.0. Collaborative learning is a key technology for AIoT to build machine learning (ML) models on distributed datasets. However, there are two critical concerns of collaborative learning for AIoT: privacy leakage of sensitive data and dishonest computation. Specifically, data contains sensitive information of users, which cannot be openly shared for model learning. Furthermore, to protect the privacy of data or other selfish purposes, participants of collaborative learning may behave dishonestly, submitting dummy data or incorrect model computation. Therefore, it is important to guarantee privacy preservation of data and honest computation on collaborative learning. Our work tackles the two concerns wherein a model demander can securely train ML models with sensitive data and can regulate the computation of participants. To this end, we propose a secure and trusted collaborative learning framework called TrusCL. The framework guarantees privacy preservation via a delicate combination of homomorphic encryption (HE) and differential privacy (DP), achieving the trade-off between efficiency and accuracy. Furthermore, based on blockchain, in our design, the key steps of secure collaborative learning are recorded on blockchain so that malicious behaviors can be effectively tracked and choked in a timely manner to facilitate trusted computation. Experimental results validate the trade-off performance of Trus-CL between model training efficiency and trained model accuracy.