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With regard to underground hydrogen storage projects, presuming that the hydrogen storage site has served as a repository for methane, the coexistence of a blend of methane and hydrogen is anticipated during the incipient stage of hydrogen storage. Therefore, the solubility of hydrogen/methane mixtures in brine becomes imperative. On the contrary, laboratory tasks of such measurements are hard because of its extreme corrosion ability and flammability, hence modeling methodologies are highly preferred. Therefore, in this study, we seek to create accurate data-driven intelligent models based upon laboratory data using hybrid models of adaptive neuro-fuzzy inference system (ANFIS) and least squares support vector machine (LSSVM) optimized with either particle swarm optimization (PSO), genetic algorithm (GA) and coupled simulated annealing (CSA) to predict hydrogen/methane mixture solubility in brine as a function of pressure, temperature, hydrogen mole fraction in hydrogen/methane mixture and brine salt concentration. The results indicate that almost all the gathered experimental data are technically suitable for the model development. The sensitivity study shows that pressure and hydrogen mole fraction in the mixture are strongly related with the solubility data with direct and indirect effects, respectively. The analyses of evaluation indexes and graphical methods indicates that the developed LSSVM-GA and LSSVM-CSA models are the most accurate as they exhibit the lowest AARE% and MSE values and the highest R-squared values. These findings show that machine learning methods could be a useful tool for predicting hydrogen solubility in brine encountered in underground hydrogen storage projects, aiding in the advancement of intelligent, affordable, and secure hydrogen storage technologies., Competing Interests: Declarations. Competing interests: The authors declare no competing interests., (© 2024. The Author(s).)

The pioneering work on liposomes in the 1960s and subsequent research in controlled drug release systems significantly advances the development of nanocarriers (NCs) for drug delivery. This field is evolved to include a diverse array of nanocarriers such as liposomes, polymeric nanoparticles, dendrimers, and more, each tailored to specific therapeutic applications. Despite significant achievements, the clinical translation of nanocarriers is limited, primarily due to the low efficiency of drug delivery and an incomplete understanding of nanocarrier interactions with biological systems. Addressing these challenges requires interdisciplinary collaboration and a deep understanding of the nano-bio interface. To enhance nanocarrier design, scientists employ both physics-based and data-driven models. Physics-based models provide detailed insights into chemical reactions and interactions at atomic and molecular scales, while data-driven models leverage machine learning to analyze large datasets and uncover hidden mechanisms. The integration of these models presents challenges such as harmonizing different modeling approaches and ensuring model validation and generalization across biological systems. However, this integration is crucial for developing effective and targeted nanocarrier systems. By integrating these approaches with enhanced data infrastructure, explainable AI, computational advances, and machine learning potentials, researchers can develop innovative nanomedicine solutions, ultimately improving therapeutic outcomes., (© 2024 Wiley‐VCH GmbH.)

Reduced-order models (ROMs) have been widely adopted in fluid mechanics, particularly in the context of Newtonian fluid flows. These models offer the ability to predict complex dynamics, such as instabilities and oscillations, at a considerably reduced computational cost. In contrast, the reduced-order modelling of non-Newtonian viscoelastic fluid flows remains relatively unexplored. This work leverages the sparse identification of nonlinear dynamics (SINDy) algorithm to develop interpretable ROMs for viscoelastic flows. In particular, we explore a benchmark oscillatory viscoelastic flow on the four-roll mill geometry using the classical Oldroyd-B fluid. This flow exemplifies many canonical challenges associated with non-Newtonian flows, including transitions, asymmetries, instabilities, and bifurcations arising from the interplay of viscous and elastic forces, all of which require expensive computations in order to resolve the fast timescales and long transients characteristic of such flows. First, we demonstrate the effectiveness of our data-driven surrogate model to predict the transient evolution and accurately reconstruct the spatial flow field for fixed flow parameters. We then develop a fully parametric, nonlinear model capable of capturing the dynamic variations as a function of the Weissenberg number. While the training data are predominantly concentrated on a limit cycle regime for moderate W i , we show that the parametrized model can be used to extrapolate, accurately predicting the dominant dynamics in the case of high Weissenberg numbers. The proposed methodology represents an initial step in applying machine learning and reduced-order modelling techniques to viscoelastic flows., Competing Interests: We declare we have no competing interests., (© 2024 The Author(s).)

Spinal Cord Injury (SCI) presents a significant challenge in rehabilitation medicine, with recovery outcomes varying widely among individuals. Machine learning (ML) is a promising approach to enhance the prediction of recovery trajectories, but its integration into clinical practice requires a thorough understanding of its efficacy and applicability. We systematically reviewed the current literature on data-driven models of SCI recovery prediction. The included studies were evaluated based on a range of criteria assessing the approach, implementation, input data preferences, and the clinical outcomes aimed to forecast. We observe a tendency to utilize routinely acquired data, such as International Standards for Neurological Classification of SCI (ISNCSCI), imaging, and demographics, for the prediction of functional outcomes derived from the Spinal Cord Independence Measure (SCIM) III and Functional Independence Measure (FIM) scores with a focus on motor ability. Although there has been an increasing interest in data-driven studies over time, traditional machine learning architectures, such as linear regression and tree-based approaches, remained the overwhelmingly popular choices for implementation. This implies ample opportunities for exploring architectures addressing the challenges of predicting SCI recovery, including techniques for learning from limited longitudinal data, improving generalizability, and enhancing reproducibility. We conclude with a perspective, highlighting possible future directions for data-driven SCI recovery prediction and drawing parallels to other application fields in terms of diverse data types (imaging, tabular, sequential, multimodal), data challenges (limited, missing, longitudinal data), and algorithmic needs (causal inference, robustness)., Competing Interests: Declaration of competing interest None., (Copyright © 2024 The Authors. Published by Elsevier Inc. All rights reserved.)

Stable isotopes and elemental fingerprints were employed as indicators to evaluate the vintage of French wine using climate factors and data-driven models. δ 13 C of wine ethanol and glycine, and δ 18 O of wine water and 16 elements were determined in wine from Bordeaux, Burgundy, and Languedoc-Roussillon. Results revealed that isotopic and elemental signatures from various vintages were influenced by precipitation and temperature. If there was less precipitation and higher temperatures during the grape ripening phase, isotopic and elemental signatures had a positive impact on the grapes, resulting in superior quality French wine. Data-driven models achieved excellent accuracy to identify vintages with the identification accuracy up to 72.0 %, and even higher accuracy (up to 95.0 %) from the Bordeaux region. Explainable methods were employed to select the top-5 and top-10 variables for each region under different data-driven models, yielding results comparable to those from a full set of variables., Competing Interests: Declaration of competing interest The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper., (Copyright © 2024 Elsevier Ltd. All rights reserved.)

A data-driven reduced order model (ROM) based on a proper orthogonal decomposition-radial basis function (POD-RBF) approach is adopted in this paper for the analysis of blood flow dynamics in a patient-specific case of atrial fibrillation (AF). The full order model (FOM) is represented by incompressible Navier-Stokes equations, discretized with a finite volume (FV) approach. Both the Newtonian and the Casson's constitutive laws are employed. The aim is to build a computational tool able to efficiently and accurately reconstruct the patterns of relevant hemodynamics indices related to the stasis of the blood in a physical parametrization framework including the cardiac output in the Newtonian case and also the plasma viscosity and the hematocrit in the non-Newtonian one. Many FOM-ROM comparisons are shown to analyze the performance of our approach as regards errors and computational speed-up., (© 2024. The Author(s).)

Introduction: Type 1 Diabetes (T1D) affects over 9 million worldwide and necessitates meticulous self-management for blood glucose (BG) control. Utilizing BG prediction technology allows for increased BG control and a reduction in the diabetes burden caused by self-management requirements. This paper reviews BG prediction models in T1D, which include nutritional components., Method: A systematic search, utilizing the PRISMA guidelines, identified articles focusing on BG prediction algorithms for T1D that incorporate nutritional variables. Eligible studies were screened and analyzed for model type, inclusion of additional aspects in the model, prediction horizon, patient population, inputs, and accuracy., Results: The study categorizes 138 blood glucose prediction models into data-driven (54%), physiological (14%), and hybrid (33%) types. Prediction horizons of ≤30 min are used in 36% of models, 31-60 min in 34%, 61-90 min in 11%, 91-120 min in 10%, and >120 min in 9%. Neural networks are the most used data-driven technique (47%), and simple carbohydrate intake is commonly included in models (data-driven: 72%, physiological: 52%, hybrid: 67%). Real or free-living data are predominantly used (83%)., Conclusion: The primary goal of blood glucose prediction in T1D is to enable informed decisions and maintain safe BG levels, considering the impact of all nutrients for meal planning and clinical relevance.

Machine learning methodology has recently been considered a smart and reliable way to monitor water quality parameters in aquatic environments like reservoirs and lakes. This study employs both individual and hybrid-based techniques to boost the accuracy of dissolved oxygen (DO) and chlorophyll-a (Chl-a) predictions in the Wadi Dayqah Dam located in Oman. At first, an AAQ-RINKO device (CTD + sensor) was used to collect water quality parameters from different locations and varying depths in the reservoir. Second, the dataset is segmented into homogeneous clusters based on DO and Chl-a parameters by leveraging an optimized K-means algorithm, facilitating precise estimations. Third, ten sophisticated variational-individual data-driven models, namely generalized regression neural network (GRNN), random forest (RF), gaussian process regression (GPR), decision tree (DT), least-squares boosting (LSB), bayesian ridge (BR), support vector regression (SVR), K-nearest neighbors (KNN), multilayer perceptron (MLP), and group method of data handling (GMDH) are employed to estimate DO and Chl-a concentrations. Fourth, to improve prediction accuracy, bayesian model averaging (BMA), entropy weighted (EW), and a new enhanced clustering-based hybrid technique called Entropy-ORNESS are employed to combine model outputs. The Entropy-ORNESS method incorporates a Genetic Algorithm (GA) to determine optimal weights and then combine them with EW weights. Finally, the inclusion of bootstrapping techniques introduces a stochastic assessment of model uncertainty, resulting in a robust estimator model. In the validation phase, the Entropy-ORNESS technique outperforms the independent models among the three fusion-based methods, yielding R 2 values of 0.92 and 0.89 for DO and Chl-a clusters, respectively. The proposed hybrid-based methodology demonstrates reduced uncertainty compared to single data-driven models and two combination frameworks, with uncertainty levels of 0.24% and 1.16% for cluster 1 of DO and cluster 2 of Chl-a parameters. As a highlight point, the spatial analysis of DO and Chl-a concentrations exhibit similar pattern variations across varying depths of the dam according to the comparison of field measurements with the best hybrid technique, in which DO concentration values notably decrease during warmer seasons. These findings collectively underscore the potential of the upgraded weighted-based hybrid approach to provide more accurate estimations of DO and Chl-a concentrations in dynamic aquatic environments., Competing Interests: Declaration of competing interest The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper., (Copyright © 2024 Elsevier Ltd. All rights reserved.)

Recently, there has been a significant advancement in the water quality index (WQI) models utilizing data-driven approaches, especially those integrating machine learning and artificial intelligence (ML/AI) technology. Although, several recent studies have revealed that the data-driven model has produced inconsistent results due to the data outliers, which significantly impact model reliability and accuracy. The present study was carried out to assess the impact of data outliers on a recently developed Irish Water Quality Index (IEWQI) model, which relies on data-driven techniques. To the author's best knowledge, there has been no systematic framework for evaluating the influence of data outliers on such models. For the purposes of assessing the outlier impact of the data outliers on the water quality (WQ) model, this was the first initiative in research to introduce a comprehensive approach that combines machine learning with advanced statistical techniques. The proposed framework was implemented in Cork Harbour, Ireland, to evaluate the IEWQI model's sensitivity to outliers in input indicators to assess the water quality. In order to detect the data outlier, the study utilized two widely used ML techniques, including Isolation Forest (IF) and Kernel Density Estimation (KDE) within the dataset, for predicting WQ with and without these outliers. For validating the ML results, the study used five commonly used statistical measures. The performance metric (R 2 ) indicates that the model performance improved slightly (R 2 increased from 0.92 to 0.95) in predicting WQ after removing the data outlier from the input. But the IEWQI scores revealed that there were no statistically significant differences among the actual values, predictions with outliers, and predictions without outliers, with a 95 % confidence interval at p < 0.05. The results of model uncertainty also revealed that the model contributed <1 % uncertainty to the final assessment results for using both datasets (with and without outliers). In addition, all statistical measures indicated that the ML techniques provided reliable results that can be utilized for detecting outliers and their impacts on the IEWQI model. The findings of the research reveal that although the data outliers had no significant impact on the IEWQI model architecture, they had moderate impacts on the rating schemes' of the model. This finding indicated that detecting the data outliers could improve the accuracy of the IEWQI model in rating WQ as well as be helpful in mitigating the model eclipsing problem. In addition, the results of the research provide evidence of how the data outliers influenced the data-driven model in predicting WQ and reliability, particularly since the study confirmed that the IEWQI model's could be effective for accurately rating WQ despite the presence of the data outliers in the input. It could occur due to the spatio-temporal variability inherent in WQ indicators. However, the research assesses the influence of data input outliers on the IEWQI model and underscores important areas for future investigation. These areas include expanding temporal analysis using multi-year data, examining spatial outlier patterns, and evaluating detection methods. Moreover, it is essential to explore the real-world impacts of revised rating categories, involve stakeholders in outlier management, and fine-tune model parameters. Analysing model performance across varying temporal and spatial resolutions and incorporating additional environmental data can significantly enhance the accuracy of WQ assessment. Consequently, this study offers valuable insights to strengthen the IEWQI model's robustness and provides avenues for enhancing its utility in broader WQ assessment applications. Moreover, the study successfully adopted the framework for evaluating how data input outliers affect the data-driven model, such as the IEWQI model. The current study has been carried out in Cork Harbour for only a single year of WQ data. The framework should be tested across various domains for evaluating the response of the IEWQI model's in terms of the spatio-temporal resolution of the domain. Nevertheless, the study recommended that future research should be conducted to adjust or revise the IEWQI model's rating schemes and investigate the practical effects of data outliers on updated rating categories. However, the study provides potential recommendations for enhancing the IEWQI model's adaptability and reveals its effectiveness in expanding its applicability in more general WQ assessment scenarios., Competing Interests: Declaration of competing interest The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper., (Copyright © 2024 The Author(s). Published by Elsevier Ltd.. All rights reserved.)

Single and collective cell migration are fundamental processes critical for physiological phenomena ranging from embryonic development and immune response to wound healing and cancer metastasis. To understand cell migration from a physical perspective, a broad variety of models for the underlying physical mechanisms that govern cell motility have been developed. A key challenge in the development of such models is how to connect them to experimental observations, which often exhibit complex stochastic behaviours. In this review, we discuss recent advances in data-driven theoretical approaches that directly connect with experimental data to infer dynamical models of stochastic cell migration. Leveraging advances in nanofabrication, image analysis, and tracking technology, experimental studies now provide unprecedented large datasets on cellular dynamics. In parallel, theoretical efforts have been directed towards integrating such datasets into physical models from the single cell to the tissue scale with the aim of conceptualising the emergent behaviour of cells. We first review how this inference problem has been addressed in both freely migrating and confined cells. Next, we discuss why these dynamics typically take the form of underdamped stochastic equations of motion, and how such equations can be inferred from data. We then review applications of data-driven inference and machine learning approaches to heterogeneity in cell behaviour, subcellular degrees of freedom, and to the collective dynamics of multicellular systems. Across these applications, we emphasise how data-driven methods can be integrated with physical active matter models of migrating cells, and help reveal how underlying molecular mechanisms control cell behaviour. Together, these data-driven approaches are a promising avenue for building physical models of cell migration directly from experimental data, and for providing conceptual links between different length-scales of description., (Creative Commons Attribution license.)

The abnormal aggregation of extracellular amyloid- β ( A β ) in senile plaques resulting in calcium C a + 2 dyshomeostasis is one of the primary symptoms of Alzheimer's disease (AD). Significant research efforts have been devoted in the past to better understand the underlying molecular mechanisms driving A β deposition and C a + 2 dysregulation. Importantly, synaptic impairments, neuronal loss, and cognitive failure in AD patients are all related to the buildup of intraneuronal A β accumulation. Moreover, increasing evidence show a feed-forward loop between A β and C a + 2 levels, i.e. A β disrupts neuronal C a + 2 levels, which in turn affects the formation of A β . To better understand this interaction, we report a novel stochastic model where we analyze the positive feedback loop between A β and C a + 2 using ADNI data. A good therapeutic treatment plan for AD requires precise predictions. Stochastic models offer an appropriate framework for modelling AD since AD studies are observational in nature and involve regular patient visits. The etiology of AD may be described as a multi-state disease process using the approximate Bayesian computation method. So, utilizing ADNI data from 2-year visits for AD patients, we employ this method to investigate the interplay between A β and C a + 2 levels at various disease development phases. Incorporating the ADNI data in our physics-based Bayesian model, we discovered that a sufficiently large disruption in either A β metabolism or intracellular C a + 2 homeostasis causes the relative growth rate in both C a + 2 and A β , which corresponds to the development of AD. The imbalance of C a + 2 ions causes A β disorders by directly or indirectly affecting a variety of cellular and subcellular processes, and the altered homeostasis may worsen the abnormalities of C a + 2 ion transportation and deposition. This suggests that altering the C a + 2 balance or the balance between A β and C a + 2 by chelating them may be able to reduce disorders associated with AD and open up new research possibilities for AD therapy., Competing Interests: Declarations Competing interests The authors declare no competing interests.

The photoacoustic effect is an attractive tool for diagnosis in several biomedical applications. Analyzing photoacoustic signals, however, is challenging to provide qualitative results in an automated way. In this work, we introduce a dynamic modeling scheme of photoacoustic sensor data to classify blood samples according to their physiological status. Thirty-five whole human blood samples were studied with a state-space model estimated by a subspace method. Furthermore, the samples are classified using the model parameters and the linear discriminant analysis algorithm. The classification performance is compared with time- and frequency-domain features and an autoregressive-moving-average model. As a result, the proposed analysis can predict five blood classes: healthy women and men, microcytic and macrocytic anemia, and leukemia. Our findings indicate that the proposed method outperforms conventional signal processing techniques to analyze photoacoustic data for medical diagnosis. Hence, the method is a promising tool in point-of-care devices to detect hematological diseases in clinical scenarios., (© 2023. The Author(s).)

This research aimed at modelling and predicting the antioxidant activities of Amaranthus viridis seed extract using four (4) data-driven models. Artificial Neural Network (ANN), Support Vector Machine (SVM), k-nearest Neighbour (k-NN), and Decision Tree (DT) were used as modelling algorithms for the construction of a non-linear empirical model to predict the antioxidant properties of Amaranthus viridis seed extract. Datasets for the modelling operation were obtained from a Box Behnken design while the hyperparameters of the ANN, SVM, k-NN and DT were determined using a 10-fold cross-validation technique. Among the Machine Learning algorithms, DT was observed to exhibit excellent performance and outperformed other Machine Learning algorithms in predicting the antioxidant activities of the seed extract, with a sensitivity of 0.867, precision of 0.928, area under the curve of 0.979, root mean square error of 0.184 and correlation coefficient of 0.9878. It was closely followed by ANN which was used to analyze and explain in detail the effect of the independent variables on the antioxidant activities of the seed extracts. This result affirmed the suitability of DT in predicting the antioxidant activities of Amaranthus viridis., Competing Interests: The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper., (© 2024 The Authors.)

Climate change caused by CO 2 emissions (CE) has received widespread global concerns. Obtaining precision CE data is necessary for achieving carbon peak and carbon neutrality. Significant deficiencies of existing CE datasets such as coarse spatial resolution and low precision can hardly meet the actual requirements. An enhanced population-light index (RPNTL) was developed in this study, which integrates the Nighttime Light Digital Number (DN) Value from the National Polar-orbiting Partnership (NPP) Visible Infrared Imaging Radiometer Suite (VIIRS) and population density to improve CE estimation accuracy. The CE from the Carbon Emission Accounts & Datasets (CEAD S ) was divided into three sectors, namely urban, industrial, and rural, to differentiate the heterogeneity of CE in each sector. The ordinary least square (OLS), geographically weighted regression (GWR), temporally weighted regression (TWR), and geographically and temporally weighted regression (GTWR) models were employed to establish the quantitative relationship between RPNTL and CE for each sector. The optimal model was determined through model comparison and precision evaluation and was utilized to rasterize CE for urban, industrial, and rural areas. Additionally, hot spot analysis, trend analysis, and standard deviation ellipses were introduced to demonstrate the spatiotemporal dynamic characteristics of CE at multiple scales. The performance of the GTWR outperformed other methods in estimating CE. The enhanced RPNTL demonstrated a higher coefficient of determination (R 2  = 0.95) than the NTL (R 2  = 0.92) in predicting CE, particularly in rural regions where the R 2 value increased from 0.76 to 0.81. From 2013 to 2019, high CE was observed in eastern and northern China, while a decreasing trend was detected in northeastern China and Chengdu-Chongqing. Conversely, the Yangtze River Delta, Pearl River Delta, Fenwei Plain, and Henan Province showed an increasing trend. The center of gravity for industrial and rural CE is shifting towards western regions, whereas that for urban CE is moving northward. This study provides valuable insights for decision-making on CE control., Competing Interests: Declaration of competing interest The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper., (Copyright © 2023 Elsevier B.V. All rights reserved.)

Forecasting environmental hazards is critical in preventing or building resilience to their impacts on human communities and ecosystems. Environmental data science is an emerging field that can be harnessed for forecasting, yet more work is needed to develop methodologies that can leverage increasingly large and complex data sets for decision support. Here, we design a data-driven framework that can, for the first time, forecast bacterial standard exceedances at marine beaches with 3 days lead time. Using historical data sets collected at two California sites, we train nearly 400 forecast models using statistical and machine learning techniques and test forecasts against predictions from both a naive "persistence" model and a baseline nowcast model. Overall, forecast models are found to have similar sensitivities and specificities to the persistence model, but significantly higher areas under the ROC curve (a metric distinguishing a model's ability to effectively parse classes across decision thresholds), suggesting that forecasts can provide enhanced information beyond past observations alone. Forecast model performance at all lead times was similar to that of nowcast models. Together, results suggest that integrating the forecasting framework developed in this study into beach management programs can enable better public notification and aid in proactive pollution and health risk management.

There is a trend in using Artificial Intelligence methods as simulation tools in different aspects of hydrology, including river discharge simulations, drought predictions, and crop yield simulations. The motivation of this work was to assess two various concepts in applying these methods in simulations and projections of hydrological drought. In this study, Standardized Runoff Index (SRI) was simulated and projected using Artificial Neural Networks (ANNs). Maximum and minimum temperature, precipitation, and meteorological drought indicators (the Standardized Precipitation Index (SPI)) were selected as predictors. A direct approach (directly simulating and projecting SRI) and an indirect approach (simulating and projecting river discharge, then calculating SRI) were assessed. Our results show that the indirect approach performs better than the direct approach in simulations of SRI in four discharge stations in the Odra River Basin (a transboundary river basin in Central Europe) from 2000 to 2019. Moreover, a considerable difference between these two approaches was detected in projections of hydrological drought under the RCP8.5 emission scenario for two horizons (near future: 2021-2040, and far future: 2041-2060). Based on the run theory, both approaches show somewhat similar drought conditions for future projections., Competing Interests: Declaration of competing interest The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper., (Copyright © 2023 Elsevier B.V. All rights reserved.)

Nitrous oxide (N 2 O) emissions may account for up to 80 % of a wastewater treatment plant's (WWTP) total carbon footprint. Given the complexity of the pathways involved, estimating N 2 O emissions through mechanistic models still often fails to precisely depict process dynamics. Alternatively, data-driven methods for predicting N 2 O emissions hold substantial potential. However, so far, a comprehensive approach is still overlooked, impeding the advancement of full-scale application. Therefore, this study develops a comprehensive approach for using machine learning to perform online process modeling of N 2 O emissions. The approach is tested on a long-term N 2 O emission dataset from a full-scale WWTP. Uniquely, the proposed approach emphasizes not just model accuracy, but it also considers model complexity, computational speed, and interpretability, equipping operators with the insights needed for informed corrective actions. Algorithms with varying levels of complexity and interpretability including k-Nearest Neighbors (kNN), decision trees, ensemble learning models, and deep neural networks (DNN) were considered. Furthermore, a parametric multivariate outlier removal method was adjusted to account for data statistical distributions, significantly reducing data loss. By employing an effective feature selection methodology, a trade-off between data acquisition, model performance, and complexity was found, reducing the number of features by 40 % and decreasing data collection cost, model complexity and computational burden without significant effect on modeling accuracy. The best performing models are kNN (R 2  = 0.88), AdaBoost (R 2  = 0.94), and DNN (R 2  = 0.90). Feature importance of models was analyzed and compared with process knowledge to test interpretability, guiding N 2 O mitigation decisions., Competing Interests: Declaration of Competing Interest The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper., (Copyright © 2023. Published by Elsevier Ltd.)

Soils are a major source of global nitric oxide (NO) emissions. However, estimates of soil NO emissions have large uncertainties due to limited observations and multifactorial impacts. Here, we mapped global soil NO emissions, integrating 1356 in-situ NO observations from globally distributed sites with high-resolution climate, soil, and management practice data. We then calculated global and national total NO budgets and revealed the contributions of cropland, grassland, and forest to global soil NO emissions at the national level. The results showed that soil NO emissions were explained mainly by N input, water input and soil pH. Total above-soil NO emissions of the three vegetation cover types were 9.4 Tg N year -1 in 2014, including 5.9 Tg N year -1 (1.04, 95% confidence interval [95% CI]: 0.09-1.99 kg N ha -1  year -1 ) emitted from forest, 1.7 Tg N year -1 (0.68, 95% CI: 0.10-1.26 kg N ha -1  year -1 ) from grassland, and 1.8 Tg N year -1 (0.98, 95% CI: 0.42-1.53 kg N ha -1  year -1 ) from cropland. Soil NO emissions in approximately 57% of 213 countries surveyed were dominated by forests. Our results provide updated inventories of global and national soil NO emissions based on robust data-driven models. These estimates are critical to guiding the mitigation of soil NO emissions and can be used in combination with biogeochemical models., (© 2023 John Wiley & Sons Ltd.)

Due to the dynamic and complexity of leachate percolation within municipal solid waste (MSW), planning and operation of solid waste management systems are challenging for decision-makers. In this regard, data-driven methods can be considered robust approaches to modeling this problem. In this paper, three black-box data-driven models, including artificial neural networks (ANN), adaptive neuro-fuzzy inference systems (ANFIS), and support vector regression (SVR), and also three white-box data-driven models, including the M5 model tree (M5MT), classification and regression trees (CART), and group method of data handling (GMDH), were developed for modeling and predicting landfill leachate permeability ([Formula: see text]). Based on a previous study conducted by Ghasemi et al. (2021), [Formula: see text] can be formulated as a function of impermeable sheets ([Formula: see text]) and copper pipes ([Formula: see text]). Hence, in the present study, [Formula: see text] and [Formula: see text] were adopted as input variables for the prediction of [Formula: see text] and evaluated for the performance of the suggested black-box and white-box data-driven models. Scatter plots and statistical indices such as coefficient of determination (R 2 ), root mean square error (RMSE), and mean absolute error (MAE) were used for qualitative and quantitative evaluations of the effectiveness of the suggested methods. The outcomes indicated all of the provided models successfully predicted [Formula: see text]. However, ANN and GMDH had higher accuracy between the proposed black-box and white-box data-driven models. ANN with R 2  = 0.939, RMSE = 0.056, and MAE = 0.017 was marginally better than GMDH with R 2  = 0.857, RMSE = 0.064, and MAE = 0.026 in the testing stage. Nevertheless, an explicit mathematical expression provided by GMDH to predict k was easier and more understandable than ANN., (© 2023. The Author(s), under exclusive licence to Springer Nature Switzerland AG.)

In this research, the effect of a submerged multiple-vane system on the dimensions of flow separation zone (DFSZ) is assessed via 192 measured datasets. The vanes' shape comprised two segments, curved and flat plates which are located in the connection of main channel to the lateral intake channel with an angle of 55°. In this direction, a butterfly's array for the vanes' arrangement along with different main controlling factors such as distances of vanes along the flow (δ l ), degree of curvature (β), and angles of attack to the local primary flow direction (θ) is utilized. Through capturing photos and utilizing AutoCAD and SURFER software, maximum relative length and width are calculated. Based on the experimental measurements, maximum percentage reduction of DFSZ, in comparison with the controlled test (without submerged vanes), is obtained with θ = 30°, β = 34°, and δ l  = 10 cm with value of 78 and 76%, respectively. Moreover, several data-driven models, namely, gene expression programming (GEP), support vector regression (SVR), and a robust hybrid SVR with an ant colony optimization algorithm (ACO) (i.e., hybrid SVR-ACO model), are developed in order to predict DFSZ via the operative dimensionless variables realized by Spearman's rho and Pearson's coefficient processes. In accordance with the statistical metrics, model grading process, scatter plot, and the hybrid SVR(RBF)-ACO model are preferred as the best and most precise model to predict maximum relative length and width with a total grade (TG) of 6.75 and 5.8, respectively. The generated algebraic formula for DFSZ under the optimal scenario of GEP is equated with the corresponding measured ones and the results are within 0-10%., (© 2023. The Author(s), under exclusive licence to Springer-Verlag GmbH Germany, part of Springer Nature.)

Machine Learning (ML) techniques can be used to convert Big Data into valuable information for agri-environmental applications, such as predictive pest modeling. Lobesia botrana (Denis & Schiffermüller) 1775 (Lepidoptera: Tortricidae) is one of the main pests of grapevine, causing high productivity losses in some vineyards worldwide. This work focuses on the optimization of the Touzeau model, a classical correlation model between temperature and L. botrana development using data-driven models. Data collected from field observations were combined with 30 GB of registered weather data updated every 30 min to train the ML models and make predictions on this pest's flights, as well as to assess the accuracy of both Touzeau and ML models. The results obtained highlight a much higher F1 score of the ML models in comparison with the Touzeau model. The best-performing model was an artificial neural network of four layers, which considered several variables together and not only the temperature, taking advantage of the ability of ML models to find relationships in nonlinear systems. Despite the room for improvement of artificial intelligence-based models, the process and results presented herein highlight the benefits of ML applied to agricultural pest management strategies.

Anaerobic digestion (AD)-based biogas production mitigates the environmental footprint of organic wastes (e.g., food waste and sewage sludge) and facilitates a circular economy. The work proposed an integrated system where the thermal energy demand of an AD is supplied using an air source heat pump (ASHP). The proposed system is compared to a baseline system, where the thermal energy is supplied by a natural gas-based heating system. Several machine learning models are developed for predicting biogas production, among which the Gaussian Process Regression (GPR) showed a superior performance (R 2  = 0.84 and RMSE = 0.0755 L gVS -1  day -1 ). The GPR model further informed a thermodynamic model of the ASHP, which revealed the maximum biogas yield to be approximately 0.585 L.gVS -1 .day -1 at an optimal temperature of 55 °C (thermophilic). Subsequently, life cycle assessment showed that ASHP-based AD heating systems achieved 28.1 % (thermophilic) and 36.8 % (mesophilic) carbon abatement than the baseline system., Competing Interests: Declaration of Competing Interest The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper., (Copyright © 2022 The Authors. Published by Elsevier Ltd.. All rights reserved.)

Chromatography is the workhorse of biopharmaceutical downstream processing because it can selectively enrich a target product while removing impurities from complex feed streams. This is achieved by exploiting differences in molecular properties, such as size, charge and hydrophobicity (alone or in different combinations). Accordingly, many parameters must be tested during process development in order to maximize product purity and recovery, including resin and ligand types, conductivity, pH, gradient profiles, and the sequence of separation operations. The number of possible experimental conditions quickly becomes unmanageable. Although the range of suitable conditions can be narrowed based on experience, the time and cost of the work remain high even when using high-throughput laboratory automation. In contrast, chromatography modeling using inexpensive, parallelized computer hardware can provide expert knowledge, predicting conditions that achieve high purity and efficient recovery. The prediction of suitable conditions in silico reduces the number of empirical tests required and provides in-depth process understanding, which is recommended by regulatory authorities. In this article, we discuss the benefits and specific challenges of chromatography modeling. We describe the experimental characterization of chromatography devices and settings prior to modeling, such as the determination of column porosity. We also consider the challenges that must be overcome when models are set up and calibrated, including the cross-validation and verification of data-driven and hybrid (combined data-driven and mechanistic) models. This review will therefore support researchers intending to establish a chromatography modeling workflow in their laboratory., Competing Interests: The authors declare that the research was conducted in the absence of any commercial or financial relationships that could be construed as a potential conflict of interest., (Copyright © 2022 Bernau, Knödler, Emonts, Jäpel and Buyel.)

Sustainable operations management will appeal to the post-pandemic world. As the economy recovers, the surging demand for low-carbon bike-sharing has led to exacerbated mismatch in urban transportation. It is a serious challenge to optimize the reallocation schedule of sharing bikes among multiple positions in a network. To address the problem, we develop a novel predict-then-optimize method consisting of a data-driven robust optimization model and a branch-and-price algorithm. The optimization model derives the predicted demand surplus of each position based on historical data, enabling the optimal reallocation schedule in the network at minimum operational costs. Based on the prediction, the branch-and-price algorithm can find out the best routes of assigning bikes to specific positions that further improves transportation efficiency. Finally, we deploy the predict-then-optimize method to a realistic bike-sharing network in one major city of China. The computational results demonstrate that our method can significantly save the cost of operations and reduce the waste of resources. Therefore, the novel predict-then-optimize method has a great potential to facilitate the sustainable development of bike-sharing systems in urban transportation., (© The Author(s), under exclusive licence to Springer Science+Business Media, LLC, part of Springer Nature 2022, Springer Nature or its licensor holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law.)

Droughts are one of the most devastating and recurring natural disaster due to a multitude of reasons. Among the different drought studies, drought forecasting is one of the key aspects of effective drought management. The occurrence of droughts is related to a multitude of factors which is a combination of hydro-meteorological and climatic factors. These variables are non-linear in nature, and neural networks have been found to effectively forecast drought. However, classical neural nets often succumb to over-fitting due to various lag components among the variables and therefore, the emergence of new deep learning and explainable models can effectively solve this problem. The present study uses an Attention-based model to forecast meteorological droughts (Standard Precipitation Index) at short-term forecast range (1-3 months) for five sites situated in Eastern Australia. The main aim of the work is to interpret the model outcomes and examine how a deep neural network achieves the forecasting results. The plots show the importance of the variables along with its short-term and long-term dependencies at different lead times. The results indicate the importance of large-scale climatic indices at different sequence dependencies specific to the study site, thus providing an example of the necessity to build a spatio-temporal explainable AI model for drought forecasting. The use of such interpretable models would help the decision-makers and planners to use data-driven models as an effective measure to forecast droughts as they provide transparency and trust while using these models., Competing Interests: Declaration of Competing Interest The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper., (Copyright © 2022 Elsevier B.V. All rights reserved.)

Estimating pollutant loads from developed watersheds is vitally important to reduce nonpoint source pollution from urban areas, as a key tool in meeting water quality goals is the implementation of Stormwater Control Measures (SCMs). SCMs are selected and sized based on influent pollutant loads. A common method used to estimate pollutant loads in urban runoff is the Event Mean Concentration (EMC) method. In this study, we develop and apply data-driven models using Random Forest (RF), a machine learning approach, to predict Total Nitrogen (TN), Total Phosphorus (TP), Total Suspended Solids (TSS), and Ortho-Phosphorus (Ortho-P) EMCs in urban runoff. The parameters considered in this study were climatological characteristics (i.e., Antecedent Dry Period or ADP, Precipitation Depth or P, Duration or D, and Intensity or I) and catchment characteristics including land use-related parameters including Imperviousness or Imp, Saturated Hydraulic Conductivity or K sat , and Available Water Capacity or AWC), and site-specific parameters including Slope (S), and Catchment Size (A). Stormwater quality data for this study were obtained from the National Stormwater Quality Database (NSQD), which is the largest repository of stormwater quality data in the U.S. Results demonstrate that land use-related characteristics (i.e., Imp, K sat , and AWC) were the most effective variables for predicting all EMCs. For TP, TSS, and Ortho-P, site-specific characteristics (S and A) had a greater effect than climatological characteristics (i.e., ADP, P, D, and I). However, for TN, climatological characteristics had a greater effect than site-specific characteristics (S and A). In addition, for TN, TP, and TSS, precipitation characteristics (P, D, and I) were found to be more effective parameters for estimating EMCs than ADP. This study highlights the most influential parameters affecting EMCs which can be used by stakeholders and SCMs designers to improve estimates of nutrients and sediment EMCs. The selection and design of the highest performing SCMs is essential in achieving effective treatment of stormwater, attaining water quality goals, and protecting downstream waterbodies., (Copyright © 2022. Published by Elsevier Ltd.)

Van der Waals (vdW) heterostructures are constructed by different two-dimensional (2D) monolayers vertically stacked and weakly coupled by van der Waals interactions. VdW heterostructures often possess rich physical and chemical properties that are unique to their constituent monolayers. As many 2D materials have been recently identified, the combinatorial configuration space of vdW-stacked heterostructures grows exceedingly large, making it difficult to explore through traditional experimental or computational approaches in a trial-and-error manner. Here, we present a computational framework that combines first-principles electronic structure calculations, 2D material database, and supervised machine learning methods to construct efficient data-driven models capable of predicting electronic and structural properties of vdW heterostructures from their constituent monolayer properties. We apply this approach to predict the band gap, band edges, interlayer distance, and interlayer binding energy of vdW heterostructures. Our data-driven model will open avenues for efficient screening and discovery of low-dimensional vdW heterostructures and moiré superlattices with desired electronic and optical properties for targeted device applications.

A genome-wide association study (GWAS) is currently one of the most recommended approaches for discovering marker-trait associations (MTAs) for complex traits in plant species. Insufficient statistical power is a limiting factor, especially in narrow genetic basis species, that conventional GWAS methods are suffering from. Using sophisticated mathematical methods such as machine learning (ML) algorithms may address this issue and advance the implication of this valuable genetic method in applied plant-breeding programs. In this study, we evaluated the potential use of two ML algorithms, support-vector machine (SVR) and random forest (RF), in a GWAS and compared them with two conventional methods of mixed linear models (MLM) and fixed and random model circulating probability unification (FarmCPU), for identifying MTAs for soybean-yield components. In this study, important soybean-yield component traits, including the number of reproductive nodes (RNP), non-reproductive nodes (NRNP), total nodes (NP), and total pods (PP) per plant along with yield and maturity, were assessed using a panel of 227 soybean genotypes evaluated at two locations over two years (four environments). Using the SVR-mediated GWAS method, we were able to discover MTAs colocalized with previously reported quantitative trait loci (QTL) with potential causal effects on the target traits, supported by the functional annotation of candidate gene analyses. This study demonstrated the potential benefit of using sophisticated mathematical approaches, such as SVR, in a GWAS to complement conventional GWAS methods for identifying MTAs that can improve the efficiency of genomic-based soybean-breeding programs.

Mathematical modelling is increasingly used to improve the design, understanding, and operation of water systems. Two modelling paradigms, i.e., mechanistic and data-driven modelling, are dominant in the water sector, both with their advantages and drawbacks. Hybrid modelling aims to combine the strengths of both paradigms. Here, we introduce a novel framework that incorporates a data-driven component into an existing activated sludge model of a water resource recovery facility. In contrast to previous efforts, we tightly integrate both models by incorporating a neural differential equation into an existing mechanistic ODE model. This machine learning component fills in the knowledge gaps of the mechanistic model. We show that this approach improves the predictive capabilities of the mechanistic model and is able to extrapolate to unseen conditions, a problematic task for data-driven models. This approach holds tremendous potential for systems that are difficult to model using the mechanistic paradigm only., (Copyright © 2022 Elsevier Ltd. All rights reserved.)

Data-driven models are important to predict groundwater quality which is controlling human health. The water quality index (WQI) has been developed based on the physicochemical parameters of water samples. In this area, water quality is medium to poor and is found in saline zones; very high pH ranges are directly affected on the water quality in this study area. Conventional WQI computation demands more time and is often observed with enormous errors during the calculation of sub-indices. In the present work, four standalone methods such as additive regression (AR), M5P tree model (M5P), random subspace (RSS), and support vector machine (SVM) were employed to predict WQI based on variable elimination technique. The groundwater samples were collected from the Akot basin area, located in the Akola district, Maharashtra, in India. A total of nine different input combinations were developed in this study. The datasets were demarcated into two classes (ratio 80:20) for model construction (training dataset) and model verification (testing dataset) using a fivefold cross-validation approach. The models were assessed using statistical and graphical appraisal metrics. The best input combinations varied among the model, generally, the optimal input variables (EC, pH, TDS, Ca, Mg, and Cl) during the training and validation stages. Results show that AR outperformed the other data-driven models (R 2 = 0.9993, MAE = 0.5243, RMSE = 0.0.6356, %RAE = 3.8449, and RRSE% = 3.9925). The AR is proposed as an ideal model with satisfactory results due to enhanced prediction precision with the minimum number of input parameters and can thus act as the reliable and precise method in the prediction of WQI at the Akot basin., (© 2021. The Author(s), under exclusive licence to Springer-Verlag GmbH Germany, part of Springer Nature.)

The emergence of new variants of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) is a major concern given their potential impact on the transmissibility and pathogenicity of the virus as well as the efficacy of therapeutic interventions. Here, we predict the mutability of all positions in SARS-CoV-2 protein domains to forecast the appearance of unseen variants. Using sequence data from other coronaviruses, preexisting to SARS-CoV-2, we build statistical models that not only capture amino acid conservation but also more complex patterns resulting from epistasis. We show that these models are notably superior to conservation profiles in estimating the already observable SARS-CoV-2 variability. In the receptor binding domain of the spike protein, we observe that the predicted mutability correlates well with experimental measures of protein stability and that both are reliable mutability predictors (receiver operating characteristic areas under the curve ∼0.8). Most interestingly, we observe an increasing agreement between our model and the observed variability as more data become available over time, proving the anticipatory capacity of our model. When combined with data concerning the immune response, our approach identifies positions where current variants of concern are highly overrepresented. These results could assist studies on viral evolution and future viral outbreaks and, in particular, guide the exploration and anticipation of potentially harmful future SARS-CoV-2 variants., Competing Interests: The authors declare no competing interest., (Copyright © 2022 the Author(s). Published by PNAS.)

During their evolution, proteins explore sequence space via an interplay between random mutations and phenotypic selection. Here, we build upon recent progress in reconstructing data-driven fitness landscapes for families of homologous proteins, to propose stochastic models of experimental protein evolution. These models predict quantitatively important features of experimentally evolved sequence libraries, like fitness distributions and position-specific mutational spectra. They also allow us to efficiently simulate sequence libraries for a vast array of combinations of experimental parameters like sequence divergence, selection strength, and library size. We showcase the potential of the approach in reanalyzing two recent experiments to determine protein structure from signals of epistasis emerging in experimental sequence libraries. To be detectable, these signals require sufficiently large and sufficiently diverged libraries. Our modeling framework offers a quantitative explanation for different outcomes of recently published experiments. Furthermore, we can forecast the outcome of time- and resource-intensive evolution experiments, opening thereby a way to computationally optimize experimental protocols., (© The Author(s) 2021. Published by Oxford University Press on behalf of the Society for Molecular Biology and Evolution.)

Understanding of flood dynamics forms the basis for the leading water resource management and flood risk mitigation practices. In particular, accurate prediction of river flow during massive flood events and capturing the hysteretic behavior of river stage-discharge are among the key interests in hydrological research. The literature demonstrates that data-driven models are significant in identifying complex and hidden relationships among dependent variables, without considering explicit physical schemes. In this regard, we aim to discover the extent to which data-driven models can recognize the hidden relationships among different hydrological variables, in order to generate accurate predictions of the river flow. A secondary aim involves the detection of whether data-driven models can digest the internal features of training inputs to extrapolate severe flood records beyond the training domain. To achieve these aims, we developed a recurrent neural network (RNN) model of two hidden layers to capture the hidden relationships among the inputs, and investigated the model's predictive capability using quantitative and qualitative analyses. The quantitative analysis comprised of a comparison between model predictions, and another set of precise independent records obtained through an advanced hydroacoustic system for reference. A qualitative approach was adopted to visualize the hysteretic behavior of the stage-discharge relations of the model records, with the high-resolution records of the hydroacoustic system. The findings display the potential of data-driven models for accurately predicting river flow. Consequently, the qualitative analysis revealed moderate correlations of stage-discharge loops as compared to the reference records. Additionally, the model was tested against severe destructive flood records generated from the East Asian monsoon and tropical cyclones. Its findings suggest that data-driven models cannot extrapolate new features beyond their training dataset. Overall, this study discusses the competence of RNNs in providing reliable and accurate river flow predictions during floods., (© 2021. The Author(s), under exclusive licence to Springer Nature Switzerland AG.)

Nanoparticle drug delivery vehicles introduce multiple pharmacokinetic processes, with the delivery, accumulation, and stability of the therapeutic molecule influenced by nanoscale processes. Therefore, considering the complexity of the multiple interactions, the use of data-driven models has critical importance in understanding the interplay between controlling processes. We demonstrate data simulation techniques to reproduce the time-dependent dose of trimethyl chitosan nanoparticles in an ND7/23 neuronal cell line, used as an in vitro model of native peripheral sensory neurons. Derived analytical expressions of the mean dose per cell accurately capture the pharmacokinetics by including a declining delivery rate and an intracellular particle degradation process. Comparison with experiment indicates a supply time constant, τ = 2 h. and a degradation rate constant, b = 0.71 h -1 . Modeling the dose heterogeneity uses simulated data distributions, with time dependence incorporated by transforming data-bin values. The simulations mimic the dynamic nature of cell-to-cell dose variation and explain the observed trend of increasing numbers of high-dose cells at early time points, followed by a shift in distribution peak to lower dose between 4 to 8 h and a static dose profile beyond 8 h.

Wastewater-based epidemiology (WBE) has been regarded as a potential tool for the prevalence estimation of coronavirus disease 2019 (COVID-19) in the community. However, the application of the conventional back-estimation approach is currently limited due to the methodological challenges and various uncertainties. This study systematically performed meta-analysis for WBE datasets and investigated the use of data-driven models for the COVID-19 community prevalence in lieu of the conventional WBE back-estimation approach. Three different data-driven models, i.e. multiple linear regression (MLR), artificial neural network (ANN), and adaptive neuro fuzzy inference system (ANFIS) were applied to the multi-national WBE dataset. To evaluate the robustness of these models, predictions for sixteen scenarios with partial inputs were compared against the actual prevalence reports from clinical testing. The performance of models was further validated using unseen data (data sets not included for establishing the model) from different stages of the COVID-19 outbreak. Generally, ANN and ANFIS models showed better accuracy and robustness over MLR models. Air and wastewater temperature played a critical role in the prevalence estimation by data-driven models, especially MLR models. With unseen datasets, ANN model reasonably estimated the prevalence of COVID-19 (cumulative cases) at the initial phase and forecasted the upcoming new cases in 2-4 days at the post-peak phase of the COVID-19 outbreak. This study provided essential information about the feasibility and accuracy of data-driven estimation of COVID-19 prevalence through the WBE approach., Competing Interests: Declaration of competing interest The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper., (Copyright © 2021 Elsevier B.V. All rights reserved.)

The increasing amount of data on biofilter treatment performance over the past decade has made it possible to use data-driven approaches to explore the relationships between biofilter performance and a range of input variables. The knowledge gap lies in lack of models to predict the biofilter performance considering both design and operational variables, especially for heavy metals. In this study, we tested three machine learning (ML) approaches, namely multilinear regression (MLR), artificial neural network (NN), and random forest (RF), to predict biofilter outflow concentrations of heavy metals (Cd, Cr, Cu, Fe, Ni, Pb and Zn) using a range of design and operational factors as input variables. The results show that RF performed relatively better than other two models, with median Nash-Sutcliffe Efficiency (NSE) values of 0.995, 0.317, 0.762, 0.636, 0.726, 0.896 and 0.656 for Cd, Cr, Cu, Fe, Ni, Pb and Zn, respectively during model training. However, all the models were less accurate during model validation, with the better performance found for Cd (average NSE=0.964), Zn (0.530) and Ni (0.393) and poorer performance observed for Cu (0.219), Pb (0.058), Fe (-0.054) and Cr (-0.062). Infiltration rate (IR) and inflow concentration (C in ) were sensitive to all pollutants' removal in biofilters. The ratio of system size to catchment size was also found to be important for Zn, Ni and Cd, while ponding depth was an important variable for Cd. Based on thousands of hypothetical design and operational scenarios (generated using raw data), the best ML models were used to predict the biofilter outflow concentrations and estimate the risk quotient (RQ) values with regards to reuse of treated stormwater for various purposes. Results suggest that biofilters were able to reduce health risks associated with heavy metals in stormwater and therefore produce reliable water fit for reuses such as irrigation, swimming, and toilet flushing. Modelling results showed that biofiltration did not meet the requirements for drinking when Cd contamination exists. Explorative analysis also demonstrated how the key operational and design variables can be optimised to further reduce the health risks that can be fit for drinking purposes (i.e., RQ value <1)., (Copyright © 2021. Published by Elsevier Ltd.)

São Paulo is the most populous state in Brazil, home to around 22% of the country's population. The total number of Covid-19-infected people in São Paulo has reached more than 1 million, while its total death toll stands at 25% of all the country's fatalities. Joining the Brazilian academia efforts in the fight against Covid-19, in this paper we describe a unified framework for monitoring and forecasting the Covid-19 progress in the state of São Paulo. More specifically, a freely available, online platform to collect and exploit Covid-19 time-series data is presented, supporting decision-makers while still allowing the general public to interact with data from different regions of the state. Moreover, a novel forecasting data-driven method has also been proposed, by combining the so-called Susceptible-Infectious-Recovered-Deceased model with machine learning strategies to better fit the mathematical model's coefficients for predicting Infections, Recoveries, Deaths, and Viral Reproduction Numbers. We show that the obtained predictor is capable of dealing with badly conditioned data samples while still delivering accurate 10-day predictions. Our integrated computational system can be used for guiding government actions mainly in two basic aspects: real-time data assessment and dynamic predictions of Covid-19 curves for different regions of the state. We extend our analysis and investigation to inspect the virus spreading in Brazil in its regions. Finally, experiments involving the Covid-19 advance in other countries are also given.

Medicine is, in its essence, decision making under uncertainty; the decisions are made about tests to be performed and treatments to be administered. Traditionally, the uncertainty in decision making was handled using expertise collected by individual providers and, more recently, systematic appraisal of research in the form of evidence-based medicine. The traditional approach has been used successfully in medicine for a very long time. However, it has substantial limitations because of the complexity of the system of the human body and healthcare. The complex systems are a network of highly coupled components intensely interacting with each other. These interactions give those systems redundancy and thus robustness to failure and, at the same time, equifinality, that is, many different causative pathways leading to the same outcome. The equifinality of the complex systems of the human body and healthcare system demand the individualization of medical care, medicine, and medical decision making. Computational models excel in modeling complex systems and, consequently, enabling individualization of medical decision making and medicine. Computational models are theory- or knowledge-based models, data-driven models, or models that combine both approaches. Data are essential, although to a different degree, for computational models to successfully represent complex systems. The individualized decision making, made possible by the computational modeling of complex systems, has the potential to revolutionize the entire spectrum of medicine from individual patient care to policymaking. This approach allows applying tests and treatments to individuals who receive a net benefit from them, for whom benefits outweigh the risk, rather than treating all individuals in a population because, on average, the population benefits. Thus, the computational modeling-enabled individualization of medical decision making has the potential to both improve health outcomes and decrease the costs of healthcare., (Copyright © 2020 Elsevier Inc. All rights reserved.)

Stroke, if not lethal, is a primary cause of disability. Early assessment of markers of recovery can allow personalized interventions; however, it is difficult to deliver indexes in the acute phase able to predict recovery. In this perspective, evaluation of electrical brain activity may provide useful information. A machine learning approach was explored here to predict post-stroke recovery relying on multi-channel electroencephalographic (EEG) recordings of few minutes performed at rest. A data-driven model, based on partial least square (PLS) regression, was trained on 19-channel EEG recordings performed within 10 days after mono-hemispheric stroke in 101 patients. The band-wise (delta: 1-4[Formula: see text]Hz, theta: 4-7[Formula: see text]Hz, alpha: 8-14[Formula: see text]Hz and beta: 15-30[Formula: see text]Hz) EEG effective powers were used as features to predict the recovery at 6 months (based on clinical status evaluated through the NIH Stroke Scale, NIHSS) in an optimized and cross-validated framework. In order to exploit the multimodal contribution to prognosis, the EEG-based prediction of recovery was combined with NIHSS scores in the acute phase and both were fed to a nonlinear support vector regressor (SVR). The prediction performance of EEG was at least as good as that of the acute clinical status scores. A posteriori evaluation of the features exploited by the analysis highlighted a lower delta and higher alpha activity in patients showing a positive outcome, independently of the affected hemisphere. The multimodal approach showed better prediction capabilities compared to the acute NIHSS scores alone ([Formula: see text] versus [Formula: see text], AUC = 0.80 versus AUC = 0.70, [Formula: see text]). The multimodal and multivariate model can be used in acute phase to infer recovery relying on standard EEG recordings of few minutes performed at rest together with clinical assessment, to be exploited for early and personalized therapies. The easiness of performing EEG may allow such an approach to become a standard-of-care and, thanks to the increasing number of labeled samples, further improving the model predictive power.

In climate science, climate models are one of the main tools for understanding phenomena. Here, we develop a framework to assess the fitness of a climate model for providing understanding. The framework is based on three dimensions: representational accuracy, representational depth, and graspability. We show that this framework does justice to the intuition that classical process-based climate models give understanding of phenomena. While simple climate models are characterized by a larger graspability, state-of-the-art models have a higher representational accuracy and representational depth. We then compare the fitness-for-providing understanding of process-based to data-driven models that are built with machine learning. We show that at first glance, data-driven models seem either unnecessary or inadequate for understanding. However, a case study from atmospheric research demonstrates that this is a false dilemma. Data-driven models can be useful tools for understanding, specifically for phenomena for which scientists can argue from the coherence of the models with background knowledge to their representational accuracy and for which the model complexity can be reduced such that they are graspable to a satisfactory extent., (Copyright © 2020 The Authors. Published by Elsevier Ltd.. All rights reserved.)

Alzheimer's disease (AD) is an age-specific neurodegenerative disease that compromises cognitive functioning and impacts the quality of life of an individual. Pathologically, AD is characterised by abnormal accumulation of beta-amyloid (Aβ) and hyperphosphorylated tau protein. Despite research advances over the last few decades, there is currently still no cure for AD. Although, medications are available to control some behavioural symptoms and slow the disease's progression, most prescribed medications are based on cholinesterase inhibitors. Over the last decade, there has been increased attention towards novel drugs, targeting alternative neurotransmitter pathways, particularly those targeting serotonergic (5-HT) system. In this review, we focused on 5-HT receptor (5-HTR) mediated signalling and drugs that target these receptors. These pathways regulate key proteins and kinases such as GSK-3 that are associated with abnormal levels of Aβ and tau in AD. We then review computational studies related to 5-HT signalling pathways with the potential for providing deeper understanding of AD pathologies. In particular, we suggest that multiscale and multilevel modelling approaches could potentially provide new insights into AD mechanisms, and towards discovering novel 5-HTR based therapeutic targets., (Crown Copyright © 2020. Published by Elsevier Ltd. All rights reserved.)

Infant mortality is an important health measure in a population as a crude indicator of the poverty and socioeconomic level. It also shows the availability and quality of health services and medical technology in a specific region. Although improvements have been observed in the last decades, the implementation of actions to reduce infant mortality is still a concern in many countries. To address such an important problem, this paper proposes a new support decision approach to classify newborns according to their neonatal mortality risk. Using features related to mother, newborn, and socio-demographic, we model the problem using a data-driven classification model able to provide the probability of a newborn dying until 28 t h days of life. More than a theoretical study, decision support tools as the one proposed here is relevant in countries in development as Brazil, because it aims at identifying risky neonates that may die to raise the attention of medical practitioners so that they can work harder to reduce the overall neonatal mortality. Overcoming an AUC of 96%, the proposed method is able to provide not just the probability of death risk but also an explicable interpretation of most important features for model decision, which is paramount in public health applications. Furthermore, we provide an extensive analysis across different rounds of experiments, including an analysis of pre and post partum features influence over data-driven model. Finally, different from previously conducted studies which rely on databases with less than 100,000 samples, our model takes advantage from a new proposed database, constructed using more than 1,400,000 samples comprising births and deaths extracted from public records in São Paulo-Brazil from 2012 to 2018., Competing Interests: The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper, (© 2020 The Authors.)

River inflow prediction plays an important role in water resources management and power-generating systems. But the noises and multi-scale nature of river inflow data adds an extra layer of complexity towards accurate predictive model. To overcome this issue, we proposed a hybrid model, Variational Mode Decomposition (VMD), based on a singular spectrum analysis (SSA) denoising technique. First, SSA his applied to denoise the river inflow data. Second, VMD, a signal processing technique, is employed to decompose the denoised river inflow data into multiple intrinsic mode functions (IMFs), each with a relative frequency scale. Third, Empirical Bayes Threshold (EBT) is applied on non-linear IMF to smooth out. Fourth, predicted models of denoised and decomposed IMFs are established by learning the feature values of the Support Vector Machine (SVM). Finally, the ensemble predicted results are formulated by adding the predicted IMFs. The proposed model is demonstrated using daily river inflow data from four river stations of the Indus River Basin (IRB) system, which is the largest water system in Pakistan. To fully illustrate the superiority of our proposed approach, the SSA-VMD-EBT-SVM hybrid model was compared with SSA-VMD-SVM, VMD-SVM, Empirical Mode Decomposition (EMD) based i.e., EMD-SVM, SSA-EMD-SVM, Ensemble EMD (EEMD) based i.e., EEMD-SVM and SSA-EEMD-SVM. We found that our proposed hybrid SSA-EBT-VMD-SVM model outperformed than others based on following performance measures: the Nash-Sutcliffe Efficiency (NSE), Mean Absolute Percentage Error (MAPE) and Root Mean Square Error (RMSE). Therefore, SSA-VMD-EBT-SVM model can be used for water resources management and power-generating systems using non-linear time series data., Competing Interests: The authors declare there are no competing interests., (©2019 Nazir et al.)

Introduction: Chronic obstructive pulmonary disease (COPD) is the fourth leading cause of death in the United States, with high associated costs. Most of the cost burden results from acute exacerbations of COPD (AE-COPD), events associated with heightened symptoms and mortality. Cellular mechanisms underlying AE-COPD are poorly understood, likely because they arise from dysregulation of complex immune networks across multiple tissue compartments., Methods: To gain systems-level insight into cellular environments relevant to exacerbation, we applied data-driven modeling approaches to measurements of immune factors (cytokines and flow cytometry) measured previously in two different human tissue environments (sputum and peripheral blood) during the stable and exacerbated state., Results: Using partial least squares discriminant analysis, we identified a unique signature of cytokines in serum that differentiated stable and AE-COPD better than individual measurements. Furthermore, we found that models integrating data across tissue compartments (serum and sputum) trended towards being more accurate. The resulting paracrine signature defining AE-COPD events combined elevations of proteins associated with cell adhesion (sVCAM-1, sICAM-1) and increased levels of neutrophils and dendritic cells in blood with elevated chemoattractants (IP-10 and MCP-2) in sputum., Conclusions: Our results supported a new hypothesis that AE-COPD is driven by immune cell trafficking into the lung, which requires expression of cell adhesion molecules and raised levels of innate immune cells in blood, with parallel upregulated expression of specific chemokines in pulmonary tissue. Overall, this work serves as a proof-of-concept for using data-driven modeling approaches to generate new insights into cellular processes involved in complex pulmonary diseases., (© Biomedical Engineering Society 2019.)

Concrete corrosion is one of the most significant failure mechanisms of sewer pipes, and can reduce the sewer service life significantly. To facilitate the management and maintenance of sewers, it is essential to obtain reliable prediction of the expected service life of sewers, especially if that is based on limited environmental conditions. Recently, a long-term study was performed to identify the controlling factors of concrete sewer corrosion using well-controlled laboratory-scale corrosion chambers to vary levels of H 2 S concentration, relative humidity, temperature and in-sewer location. Using the results of the long-term study, three different data-driven models, i.e. multiple linear regression (MLR), artificial neural network (ANN), and adaptive neuro fuzzy inference system (ANFIS), as well as the interaction between environmental parameters, were assessed for predicting the corrosion initiation time (t i ) and corrosion rate (r). This was performed using the sewer environmental factors as the input under 12 different scenarios after allowing for an initiation corrosion period. ANN and ANFIS models showed better performance than MLR models, with or without considering the interactions between environmental factors. With the limited input data available, it was observed that t i prediction by these models is quite sensitive, however, they are more robust for predicting r as long as the H 2 S concentration is available. Using the H 2 S concentration as a single input, all three data driven models can reasonably predict the sewer service life., (Copyright © 2018 Elsevier Ltd. All rights reserved.)

The optimization of biological nitrogen removal (BNR) in sequencing batch reactors has become the aim of researchers worldwide in order to increase efficiency and reduce energy and operating costs. This research has focused on the nitrification phase as the limiting reaction rate of BNR. This paper analyzes different strategies and discusses different tools such as: factors for achieving partial nitrification, real-time control and monitoring for detecting characteristic patterns of nitrification/denitrification as end-points, use of modeling based on activated sludge models, and the use of data-driven modeling for estimating variables that cannot be easily measured experimentally or online. The discussion of this paper highlight the properties and scope of each of these strategies, as well as their advantages and disadvantages, which can be integrated into future works using these strategies according to legal and economic restrictions for a more stable and efficient BNR process in the long-term., (Copyright © 2018 Elsevier Ltd. All rights reserved.)

Perceptions of criminality and remorse are critical for legal decision-making. While faces perceived as criminal are more likely to be selected in police lineups and to receive guilty verdicts, faces perceived as remorseful are more likely to receive less severe punishment recommendations. To identify the information that makes a face appear criminal and/or remorseful, we successfully used two different data-driven computational approaches that led to convergent findings: one relying on the use of computer-generated faces, and the other on photographs of people. In addition to visualising and validating the perceived looks of criminality and remorse, we report correlations with earlier face models of dominance, threat, trustworthiness, masculinity/femininity, and sadness. The new face models of criminal and remorseful appearance contribute to our understanding of perceived criminality and remorse. They can be used to study the effects of perceived criminality and remorse on decision-making; research that can ultimately inform legal policies.

The development of adequate mathematical models for blood glucose dynamics may improve early diagnosis and control of diabetes mellitus (DM). We have developed a stochastic nonlinear second order differential equation to describe the response of blood glucose concentration to food intake using continuous glucose monitoring (CGM) data. A variational Bayesian learning scheme was applied to define the number and values of the system's parameters by iterative optimisation of free energy. The model has the minimal order and number of parameters to successfully describe blood glucose dynamics in people with and without DM. The model accounts for the nonlinearity and stochasticity of the underlying glucose-insulin dynamic process. Being data-driven, it takes full advantage of available CGM data and, at the same time, reflects the intrinsic characteristics of the glucose-insulin system without detailed knowledge of the physiological mechanisms. We have shown that the dynamics of some postprandial blood glucose excursions can be described by a reduced (linear) model, previously seen in the literature. A comprehensive analysis demonstrates that deterministic system parameters belong to different ranges for diabetes and controls. Implications for clinical practice are discussed. This is the first study introducing a continuous data-driven nonlinear stochastic model capable of describing both DM and non-DM profiles., (Copyright © 2015 The Authors. Published by Elsevier Ireland Ltd.. All rights reserved.)

Epidemic trajectories and associated social responses vary widely between populations, with severe reactions sometimes observed. When confronted with fatal or novel pathogens, people exhibit a variety of behaviours from anxiety to hoarding of medical supplies, overwhelming medical infrastructure and rioting. We developed a coupled network approach to understanding and predicting social response. We couple the disease spread and panic spread processes and model them through local interactions between agents. The social contagion process depends on the prevalence of the disease, its perceived risk and a global media signal. We verify the model by analysing the spread of disease and social response during the 2009 H1N1 outbreak in Mexico City and 2003 severe acute respiratory syndrome and 2009 H1N1 outbreaks in Hong Kong, accurately predicting population-level behaviour. This kind of empirically validated model is critical to exploring strategies for public health intervention, increasing our ability to anticipate the response to infectious disease outbreaks., (© 2015 The Author(s) Published by the Royal Society. All rights reserved.)