Genarris 2.0: A random structure generator for molecular crystals

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.

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.

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

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.

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.

HADA: An automated tool for hardware dimensioning of AI applications

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

The burgeoning field of Machine Learning (ML) has revolutionized various aspects of our lives. However, the reliance on vast amounts of data, often containing personal information, raises concerns about individual privacy. Striking a balance between effective ML model training and protecting sensitive data is crucial for responsible development and ethical implementation. This paper explores the challenges and potential solutions for preserving privacy in ML training, focusing on differential privacy (DP). The advantages of implementing DP in ML training include robust protection of individual data, enabling meaningful insights from large datasets while maintaining privacy. This is essential for ethical and responsible data usage in machine learning applications. However, DP in ML training presents challenges including scalability issues and trade-offs between utility and privacy. The paper also covers the mathematical mechanisms of Laplace and Gaussian and their noise addition, followed by a comparative analysis of their efficiency within the dataset.

For a long time, the prediction of molecular crystal structures from first principles has been one of the most challenging computational problems. Because of the large number of degrees of freedom, methods with low computational effort have to be used. The price for this efficiency is, however, a loss of accuracy. In recent years, important progress has been made in the development of dispersion corrections [1-3], which raise the accuracy of density functional theory (DFT) calculations to a much higher level. Based on these developments, the software package GRACE [4] was the first program ever to correctly predict all four crystal structures at the 4th crystal structure prediction blind test, organized by G. M. Day and the Cambridge Crystallographic Data Centre in 2007 [5]. GRACE uses dispersion-corrected density functional theory calculations (DFT-D) to generate reference data to which a tailor-made force field (TMFF) is fitted for each respective molecule [6]. Crystal structures are generated with a Monte-Carlo parallel-tempering algorithm that uses the TMFF for the evaluation of lattice energies. Only the most stable crystal structures according to the TMFF are then re-optimized and re-ranked using DFT-D. The DFT calculations are performed using an interface to the two common ab-inito programs VASP [7] and QuantumESPRESSO [8]. In the most recent, 5th blind test, organized in 2010, the excellent agreement between experimental and predicted structures for small, neutral molecules was confirmed. However, it turned out that the crystal structure prediction of molecular salts and hydrates is still a challenging task. The inability of DFT without exact exchange to describe anions properly, as recently published by Jensen [9], suggests that the inclusion of the Hartree-Fock exchange should improve the accuracy for molecular salts and hydrates. Therefore, we will present an assessment of a variety of current density functionals, in which the dispersion-correction parameters were fitted with respect to a minimization of the deviation between experimental and computed crystal structures.

Enabled by a rich ecosystem of Machine Learning (ML) libraries, programming using learned models , i.e., Software-2.0 , has gained substantial adoption. However, we do not know what challenges developers encounter when they use ML libraries. With this knowledge gap, researchers miss opportunities to contribute to new research directions, tool builders do not invest resources where automation is most needed, library designers cannot make informed decisions when releasing ML library versions, and developers fail to use common practices when using ML libraries. We present the first large-scale quantitative and qualitative empirical study to shed light on how developers in Software-2.0 use ML libraries, and how this evolution affects their code. Particularly, using static analysis we perform a longitudinal study of 3,340 top-rated open-source projects with 46,110 contributors. To further understand the challenges of ML library evolution, we survey 109 developers who introduce and evolve ML libraries. Using this rich dataset we reveal several novel findings. Among others, we found an increasing trend of using ML libraries: The ratio of new Python projects that use ML libraries increased from 2% in 2013 to 50% in 2018. We identify several usage patterns including the following: (i) 36% of the projects use multiple ML libraries to implement various stages of the ML workflows, (ii) developers update ML libraries more often than the traditional libraries , (iii) strict upgrades are the most popular for ML libraries among other update kinds, (iv) ML library updates often result in cascading library updates, and (v) ML libraries are often downgraded (22.04% of cases). We also observed unique challenges when evolving and maintaining Software-2.0 such as (i) binary incompatibility of trained ML models and (ii) benchmarking ML models. Finally, we present actionable implications of our findings for researchers, tool builders, developers, educators, library vendors, and hardware vendors.

Function-as-a-Service (FaaS) has raised a growing interest in how to “tame” serverless computing to enable domain-specific use cases such as data-intensive applications and machine learning (ML), to name a few. Recently, several systems have been implemented for training ML models. Certainly, these research articles are significant steps in the correct direction. However, they do not completely answer the nagging question of when serverless ML training can be more cost-effective compared to traditional “serverful” computing. To help in this endeavor, we propose MLLess, a FaaS-based ML training prototype built atop IBM Cloud Functions. To boost cost-efficiency, MLLess implements two innovative optimizations tailored to the traits of serverless computing: on one hand, a significance filter, to make indirect communication more effective, and on the other hand, a scale-in auto-tuner, to reduce cost by benefiting from the FaaS sub-second billing model (often per 100 ms). Our results certify that MLLess can be 15X faster than serverful ML systems [27] at a lower cost for sparse ML models that exhibit fast convergence such as sparse logistic regression and matrix factorization. Furthermore, our results show that MLLess can easily scale out to increasingly large fleets of serverless workers.

Machine learning (ML) is being used to improve intrusion detection mechanisms and identification in cyber security. Network data volume scaling (with the help of Machine learning) — Automated analysis and pattern recognition for large amounts of network-data, thereby detection of anomalies / potentially malicious activities that escape current rule-based techniques. By training ML models on historical data, these models can learn benign network behavior as well the anomalies in them that may result from malicious activities. The purpose of this essay/report is to begin taking a look under the hood at how ML can be used for security threat detection and analysis in-networking on an ongoing basis. This paper covers the automation of ML algorithms to enhance network security. Given the current state of electronic threats and their evolution, traditional security methods are typically insufficient. ML can analyze large volumes of data, learn patterns from it and this makes it suitable to complement network defense mechanisms. It then discusses different ML applications in network cybersecurity: intrusion detection, anomaly detection, spam and malware analysis; which the paper characterizes. It analyzes the potential, benefits and constrains of major ML methods in network security like supervised learning; unsupervised learning and reinforcement-learning. Finally, this paper represents recent progress in the use and impact of ML techniques along with case studies.The paper discusses the existing difficulties in the field such as the necessity for datasets and the vulnerability of machine learning models to adversarial attacks.T he paper also highlights avenues for exploration by focusing on developing scalable security solutions based on machine learning that are resilient and flexible.The goal of this examination is to offer both researchers and industry professionals valuable perspectives into the opportunities and obstacles linked to utilizing machine learning, in the domain of network security. ML methods have potential to improve network security by addressing the challenges posed by the increasing cyber threats that traditional security measures struggle to combat effectively over time. One key strength of ML lies in its capacity to analyze datasets and identify intricate patterns efficiently. The research paper delves into applications of ML in enhancing network security. The list covers security tools like Intrusion Detection Systems (IDS) examining malware and phishing attempts as well as anomalies in network activity and user behavior analysis (UEBA). The study explores both supervised and unsupervised learning methods. How they are used for quick threat detection and response in real time scenarios.You will find case studies and recent developments that showcase the implementation and effectiveness of these strategies.In addition the article delves into the obstacles linked to using machine learning techniques in network security including the necessity, for datasets, The paper's goal is to give an enlightening summary to scholars and practitioners about how machine learning can be applied to network security in order to provide solutions that are robust, adaptive, and scalable. To this end, it touches on several relevant aspects. One is the threat posed by adversarial attacks on the sorts of models that are likely to be used in this context. Another is the imperative, deriving from both adversarial threat and model drift, that models needed in this context be available in a form usable for continuous update. Keywords: Network Security, machine learning (ML), Intrusion Detection Systems (IDS), entity behavior analytics (UEBA).

Cardiac amyloidosis is associated with poor outcomes and is caused by the interstitial deposition of misfolded proteins, typically ATTR (transthyretin) or AL (light chains). Although specific therapies during early disease stages exist, the diagnosis is often only established at an advanced stage. Cardiovascular magnetic resonance (CMR) is the gold standard for imaging suspected myocardial disease. However, differentiating cardiac amyloidosis from hypertrophic cardiomyopathy may be challenging, and a reliable method for an image-based classification of amyloidosis subtypes is lacking. This study sought to investigate a CMR machine learning (ML) algorithm to identify and distinguish cardiac amyloidosis. This retrospective, multicenter, multivendor feasibility study included consecutive patients diagnosed with hypertrophic cardiomyopathy or AL/ATTR amyloidosis and healthy volunteers. Standard clinical information, semiautomated CMR imaging data, and qualitative CMR features were integrated into a trained ML algorithm. Four hundred participants (95 healthy, 94 hypertrophic cardiomyopathy, 95 AL, and 116 ATTR) from 56 institutions were included (269 men aged 58.5 [48.4-69.4] years). A 3-stage ML screening cascade sequentially differentiated healthy volunteers from patients, then hypertrophic cardiomyopathy from amyloidosis, and then AL from ATTR. The ML algorithm resulted in an accurate differentiation at each step (area under the curve, 1.0, 0.99, and 0.92, respectively). After reducing included data to demographics and imaging data alone, the performance remained excellent (area under the curve, 0.99, 0.98, and 0.88, respectively), even after removing late gadolinium enhancement imaging data from the model (area under the curve, 1.0, 0.95, 0.86, respectively). A trained ML model using semiautomated CMR imaging data and patient demographics can accurately identify cardiac amyloidosis and differentiate subtypes.

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.