Enhancing biomass Pyrolysis: Predictive insights from process simulation integrated with interpretable Machine learning models

Optimisation and interpretation of machine and deep learning models for improved water quality management in Lake Loktak

• ML models for predicting SCM concretes compressive strength developed • Multiple datasets devised from a global dataset were used for training • Multiple ML models used in conjunction with multiple datasets for best results • Accurate prediction results obtained for all SCM concrete types studied • Prediction uncertainty bounds established by conformal prediction analysis Supplementary cementitious materials (SCM) used as partial replacements of cement can reduce carbon emissions and construction costs. The amount and types of SCM used directly influence the compressive strength of concrete, which is a crucial indicator of concrete performance. However, predicting compressive strength is challenging for SCM-based concretes due to their complex compositions, especially when multiple types of SCM are used. This study used five machine learning (ML) models, namely artificial neural network (ANN), random forest (RF), extra trees (ET), extreme gradient boosting (XGB), and adaptive boosting (AdaBoost) to predict the 28-day compressive strength of SCM concretes incorporating fly ash (FA), silica fume (SF), and ground granulated blast furnace slag (GGBFS). Firstly, a global dataset comprising 1456 data points was organized into seven individual and six combined datasets for training of the five ML models. After this, the performances of the ML models’ predictions using individual and combined datasets were compared using root mean squared error (RMSE) and coefficient of determination (R 2 ) to identify the optimal ML model-dataset configurations for each type of SCM-based concrete. It is found that in general, XGB models developed using the combined datasets demonstrated superior prediction accuracy, achieving an R² value exceeding 0.8. Both Shapley Additive Explanation (SHAP) and partial dependence plots (PDPs) were employed to illustrate the effects of input variables on compressive strength. Finally, uncertainty quantification using the Jackknife method combined with a normalized nonconformity measure was employed to provide accurate uncertainty bounds for compressive strength predictions.

This research explores the optimization of mechanical properties and predictive modeling of polylactic acid (PLA) reinforced with boron nitride nanoplatelets (BNNPs) using data-driven machine learning (ML) models. PLA-BNNP composites were fabricated through injection molding, with a focus on how key processing parameters influence their mechanical performance. A Taguchi L27 orthogonal array was applied to assess the effects of BNNP composition (0.02 wt.% and 0.04 wt.%), injection temperature (135–155 °C), injection speed (50–70 mm/s), and pressure (30–50 bar) on properties such as tensile strength, Young’s modulus, and hardness. The results indicated that a 0.04 wt.% BNNP loading improved tensile strength, Young’s modulus, and hardness by 18.6%, 32.7%, and 20.5%, respectively, compared to pure PLA. Taguchi analysis highlighted that higher BNNP concentrations, along with optimal injection temperatures, improved all mechanical properties, although excessive temperatures compromised tensile strength and modulus, while enhancing hardness. Analysis of variance (ANOVA) revealed that injection temperature was the dominant factor for tensile strength (68.88%) and Young’s modulus (86.39%), while BNNP composition played a more significant role in influencing hardness (78.83%). Predictive models were built using machine learning (ML) models such as Random Forest Regression (RFR), Gradient Boosting Regression (GBR), and Extreme Gradient Boosting (XGBoost). Among the ML models, XGBoost demonstrated the highest predictive accuracy, achieving R2 values above 98% for tensile strength, 92–93% for Young’s modulus, and 96% for hardness, with low error metrics i.e., Root Mean Square Error (RMSE), Mean Absolute Error (MAE), Mean Absolute Percentage Error (MAPE). These findings underscore the potential of using BNNP reinforcement and machine learning-driven property prediction to enhance PLA nanocomposites’ mechanical performance, making them viable for applications in lightweight packaging, biomedical implants, consumer electronics, and automotive components, offering sustainable alternatives to petroleum-based plastics.

For effective management of water quantity and quality, it is absolutely essential to estimate the pollution level of the existing surface water. This case study aims to evaluate the performance of twelve machine learning (ML) models, including five boosting-based algorithms (adaptive boosting, gradient boosting, histogram-based gradient boosting, light gradient boosting, and extreme gradient boosting), three decision tree-based algorithms (decision tree, extra trees, and random forest), and four ANN-based algorithms (multilayer perceptron, radial basis function, deep feed-forward neural network, and convolutional neural network), in estimating the surface water quality of the La Buong River in Vietnam. Water quality data at four monitoring stations alongside the La Buong River for the period 2010–2017 were utilized to calculate the water quality index (WQI). Prediction performance of the ML models was evaluated by using two efficiency statistics (i.e., R2 and RMSE). The results indicated that all twelve ML models have good performance in predicting the WQI but that extreme gradient boosting (XGBoost) has the best performance with the highest accuracy (R2 = 0.989 and RMSE = 0.107). The findings strengthen the argument that ML models, especially XGBoost, may be employed for WQI prediction with a high level of accuracy, which will further improve water quality management.

Modeling of necking area reduction of carbon steel in hydrogen environment using machine learning approach

Chronic pain around the temporomandibular joint (TMJ) and masticatory muscles is a primary symptom of temporomandibular disorders (TMD). However, the clinical significance of magnetic resonance imaging (MRI) features in predicting TMD-related pain remains unclear. This study aimed to develop and interpret machine learning (ML) models based on MRI characteristics for predicting pain severity in patients with TMD. The present retrospective study included 584 patients with TMD between January 2022 and December 2024, yielding a total of 755 TMJ MRI data sets. Pain severity was classified using the visual analogue scale (VAS). Demographic variables (age, sex) and MRI features-including lesion side, disc position, disc morphology, disc signal, disc perforation, bilaminar zone tear, joint space, joint effusion, condylar movement, bony changes and morphology/signal of the lateral pterygoid muscle-were collected. Eleven ML models based on demographic and MRI features were developed: logistic regression (LR), support vector machine (SVM), random forest (RF), extreme gradient boosting (XGBoost), light gradient boosting machine (LightGBM), adaptive boosting (AdaBoost), gradient boosting classifier (GBC), bagging classifier (BC), extremely randomised trees (ETC), decision tree classifier (DTC) and multilayer perceptron (MLP). Model performance was evaluated using multiple metrics, including the area under the receiver operating characteristic curve (AUC), accuracy, sensitivity, specificity and F1 score. Precision-recall (PR) curves and calibration curves were plotted to assess discrimination and model calibration. Decision curve analysis (DCA) was conducted to evaluate the clinical net benefit across a range of threshold probabilities. Model interpretability was enhanced using Shapley Additive Explanations (SHAP), which quantified the contribution of each feature to individual predictions. Feature selection was conducted based on mean SHAP values, and separate LightGBM models were constructed using the Top 3, 5, and 9 most important features, as well as the full-feature set, for performance comparison. The data set was randomly divided into a training set (n = 604) and a test set (n = 151). Among the 11 ML models, the LightGBM model demonstrated the best predictive performance, with an AUC of 0.899, and was therefore identified as the optimal model. SHAP analysis identified age, disc position and condylar movement as the top three contributing features. Feature selection analysis indicated that selecting the top nine SHAP-ranked variables led to the highest diagnostic performance, with an AUC of 0.829. This study developed an interpretable, high-performing MRI-based ML model incorporating SHAP analysis to integrate imaging and clinical features for objective pain assessment, which may help identify high-risk TMD patients and guide personalised treatment strategies.

Interpretable vs. noninterpretable machine learning models for data-driven hydro-climatological process modeling

This study focuses on using various machine learning (ML) models to evaluate the shear behaviors of ultra-high-performance concrete (UHPC) beams reinforced with glass fiber-reinforced polymer (GFRP) bars. The main objective of the study is to predict the shear strength of UHPC beams reinforced with GFRP bars using ML models. We use four different ML models: support vector machine (SVM), artificial neural network (ANN), random forest (R.F.), and extreme gradient boosting (XGBoost). The experimental database used in the study is acquired from various literature sources and comprises 54 test observations with 11 input features. These input features are likely parameters related to the composition, geometry, and properties of the UHPC beams and GFRP bars. To ensure the ML models' generalizability and scalability, random search methods are utilized to tune the hyperparameters of the algorithms. This tuning process helps improve the performance of the models when predicting the shear strength. The study uses the ACI318M-14 and Eurocode 2 standard building codes to predict the shear capacity behavior of GFRP bars-reinforced UHPC I-shaped beams. The ML models' predictions are compared to the results obtained from these building code standards. According to the findings, the XGBoost model demonstrates the highest predictive test performance among the investigated ML models. The study employs the SHAP (SHapley Additive exPlanations) analysis to assess the significance of each input parameter in the ML models' predictive capabilities. A Taylor diagram is used to statistically compare the accuracy of the ML models. This study concludes that ML models, particularly XGBoost, can effectively predict the shear capacity behavior of GFRP bars-reinforced UHPC I-shaped beams.

Predicting thermal conductivity in Enhanced Geothermal Systems (EGS) is a complex challenge due to the dynamic interplay of thermal, hydraulic, mechanical, and geological factors that vary significantly with depth. Traditional approaches such as core-based measurements and numerical simulations, while effective, are often constrained by high costs, limited spatial coverage, and computational intensity. This challenge is especially apparent at the Utah FORGE site, where no field-wide thermal conductivity profile currently exists—data is only available from the 58-32 pilot well. However, an accurate understanding of thermal properties and heat extraction across the entire field is essential for effective reservoir characterization, stimulation design, and long-term energy extraction planning. To fill this gap, this study presents a validated machine learning (ML) framework that integrates drilling and petrophysical log data to predict thermal conductivity at scale and can be useful for the entire structure. Five ML models were developed and evaluated: Random Forest (RF), Extreme Gradient Boosting (XGBoost), Decision Tree (DT), Artificial Neural Network (ANN), and a Hybrid ensemble combining DT, RF, and XGBoost. Input features included petrophysical logs—gamma ray, porosity, sonic velocity—and drilling data such as weight on bit, rate of penetration, rotary speed, and fluid flow rate. The dataset comprised information from three wells: 58-32 pilot and water, 16A (78)-32, and 16B (78)-32. Models were trained and validated using an 80:20 train-test split and optimized via cross-validation to ensure robust generalization. Among all models, Random Forest delivered the best performance with an R² of 0.994 and RMSE of 0.0355, exhibiting smooth prediction profiles and strong alignment with experimental values. The Hybrid ensemble model further enhanced prediction stability, particularly at greater depths. In contrast, XGBoost performed well in data-dense regions but introduced noise in deeper zones. Decision Tree showed acceptable results near the surface but suffered from overfitting, and ANN, while able to model complex relationships, showed higher residual variance. Feature importance and SHAP analysis revealed that engineered parameters—such as gamma ray–porosity interactions (GR-SPHI-Interaction) and porosity-to-sonic ratios (SPHI/DTCO)— contributed significantly to model performance. These results highlight the value of AI-driven tools in enhancing geothermal reservoir characterization and supporting future field-scale planning. Overall, this study highlights how scalable and interpretable ML models—particularly Random Forest and Hybrid ensembles—can bridge critical data gaps and support high-resolution thermal characterization for geothermal field development and stimulation planning at Utah FORGE.

A study on road accident prediction and contributing factors using explainable machine learning models: analysis and performance

Prediction of axial load capacity of cold formed lipped channel section using machine learning

Accurately predicting thermophysical properties across various physical states is essential for both industrial and scientific applications. However, experimental data often exhibit variability and noise, requiring robust modeling approaches. In this work, we employ machine learning (ML) techniques to predict methane's thermophysical properties in liquid, vapor, and supercritical phases, including isobaric and isochoric heat capacities, density, specific volume, Joule-Thomson coefficients, enthalpies, sound speed, and shear viscosities, applying an approach recently developed [ACS Eng. Au 5, 226 (2025)10.1021/acsengineeringau.5c00001]. We explore various ML algorithms, including Adaptive Boosting, Bagging, Decision Trees, Extra Trees, Gradient Boosting, Histogram-based Gradient Boosting Regression Tree, K-Nearest Neighbors, Light Gradient Boosting Machine, Nu-Support Vector Regression, Random Forest, Extreme Gradient Boosting, and Artificial Neural Networks. The ML models, which use raw experimental data without removing outliers, produce predictions that are closer to those obtained from the equations of state (EOS) employed by the National Institute of Standards and Technology than to the same raw experimental data used as input for developing the EOS. These results highlight ML's potential to identify and generalize complex patterns, smooth inherent noise, and manage the variability of different thermophysical properties. They indicate that ML models, particularly Extra Trees and Gradient Boosting, can offer a scalable alternative for thermophysical property predictions, offering consistency and efficiency over traditional methods. Although our approach does not eliminate preprocessing, it demonstrates that ML can effectively manage noisy data independently, offering a more efficient and cost-effective alternative to conventional pre- and postprocessing techniques.

Prediction of rockhead using a hybrid N-XGBoost machine learning framework

Annual burned areas in the United States have increased twofold during the past decades. With more large fires resulting in more emissions of fine particulate matter, an accurate prediction of fire emissions is critical for quantifying the impacts of fires on air quality, human health, and climate. This study aims to construct a machine learning (ML) model with game-theory interpretation to predict monthly fire emissions over the contiguous US and to understand the controlling factors of fire emissions. By comparing the predicted fire PM2.5 emissions from the interpretable ML model with the Global Fire Emissions Database (GFED) observations and predictions from process-based models in the Fire Modeling Intercomparison Project (FireMIP), the ML model is also used to diagnose the process-based models to inform future development. Results show promising performance for the ML model, Community Land Model (CLM), and Joint UK Land Environment Simulator-Interactive Fire And Emission Algorithm For Natural Environments (JULES-INFERNO) in reproducing the spatial distributions, seasonality, and interannual variability of fire emissions over CONUS. Regional analysis shows that only the ML model and CLM simulate the realistic interannual variability of fire emissions for most of the subregions (r > 0.95 for ML and r = 0.14 ~ 0.70 for CLM), except for Mediterranean California, where all the models perform poorly (r = 0.74 for ML and r < 0.30 for the FireMIP models). Regarding seasonality, most models capture the peak emission in July over western US. However, all models except for the ML model fail to reproduce the bimodal peaks in July and October over Mediterranean California, which may be explained by the coarse spatial resolutions of the processed-based models or atmospheric forcing data or limitations in model parameterizations for capturing the effects of Santa Ana winds on fire activity. Furthermore, most models struggle to capture the spring peak in emissions in southeastern US, probably due to underrepresentation of human effects and the influences of winter dryness on fires in the models. As for extreme events, both the ML model and CLM successfully reproduce the frequency map of extreme emission occurrence but overestimate the number of months with extremely large fire emissions. Comparing the fire PM2.5 emissions from the interpretable ML model with process-based fire models highlights their strengths and uncertainties for regional analysis and prediction and provides useful insights on future directions for model improvements.

Accurate leaf area index estimation in sorghum using high-resolution UAV data and machine learning models