Reassessing Machine Learning Techniques for Electrocatalyst Design: A Call for Robust Methodologies

The interlayer bonding condition in asphalt pavement significantly affects pavement performance. This study employed machine learning techniques to predict interlayer shear strength (ISS). Feed-forward artificial neural networks (ANN) and random forest (RF) models were developed and compared with traditional multiple linear regression (MLR). Utilizing 156 datasets, divided into 70% training and 30% testing, model performance was assessed using R-squared, mean squared error (MSE), root mean squared error (RMSE), and mean absolute error (MAE). SHapley Additive exPlanations (SHAP) was utilized for model interpretation. The results indicated that the ANN and RF models outperformed MLR, explaining over 95% of experimental data. RF exhibited superior performance with lowest MSE, RMSE, and MAE (0.0029, 0.0538, and 0.0376 MPa). SHAP analysis highlighted the significance of temperature, normal stress, shear deformation rate, and curing time as influential variables in ISS prediction. Elevated temperature adversely influenced ISS, while normal stress, shear deformation rate, and curing time positively contributed to ISS.

The accurate detection and assessment of stress play a pivotal role in enhancing individual well-being and healthcare outcomes. Traditional methods of stress detection often grapple with limitations in accuracy and scalability. With the advent of machine learning (ML), the potential to revolutionize stress detection has emerged. This paper presents a comprehensive study on the application of ML algorithms for stress detection, with a focus on physiological and behavioral data analysis. Central to our approach is the integration of SHapley Additive exPlanations (SHAP), an Explainable Artificial Intelligence (XAI) technique, to interpret ML models. SHAP provides a novel lens to understand the impact of individual features in the complex decision-making processes of ML models, thereby enhancing the transparency and reliability of stress predictions. We demonstrate how SHAP not only aids in elucidating model decisions but also contributes to refining the models for greater accuracy. Our results highlight the effectiveness of ML in detecting stress and the pivotal role of XAI in making these models more interpretable and trustworthy. This study underscores the synergy between advanced ML techniques and XAI, paving the way for more nuanced and reliable stress detection methodologies that are essential in diverse settings, from healthcare to workplace environments.

Air pollution in Macau has become a serious problem following the Pearl River Delta’s (PRD) rapid industrialization that began in the 1990s. With this in mind, Macau needs an air quality forecast system that accurately predicts pollutant concentration during the occurrence of pollution episodes to warn the public ahead of time. Five different state-of-the-art machine learning (ML) algorithms were applied to create predictive models to forecast PM2.5, PM10, and CO concentrations for the next 24 and 48 h, which included artificial neural networks (ANN), random forest (RF), extreme gradient boosting (XGBoost), support vector machine (SVM), and multiple linear regression (MLR), to determine the best ML algorithms for the respective pollutants and time scale. The diurnal measurements of air quality data in Macau from 2016 to 2021 were obtained for this work. The 2020 and 2021 datasets were used for model testing, while the four-year data before 2020 and 2021 were used to build and train the ML models. Results show that the ANN, RF, XGBoost, SVM, and MLR models were able to provide good performance in building up a 24-h forecast with a higher coefficient of determination (R2) and lower root mean square error (RMSE), mean absolute error (MAE), and biases (BIAS). Meanwhile, all the ML models in the 48-h forecasting performance were satisfactory enough to be accepted as a two-day continuous forecast even if the R2 value was lower than the 24-h forecast. The 48-h forecasting model could be further improved by proper feature selection based on the 24-h dataset, using the Shapley Additive Explanations (SHAP) value test and the adjusted R2 value of the 48-h forecasting model. In conclusion, the above five ML algorithms were able to successfully forecast the 24 and 48 h of pollutant concentration in Macau, with the RF and SVM models performing the best in the prediction of PM2.5 and PM10, and CO in both 24 and 48-h forecasts.

Macroalgae‐derived hydrogen production is a promising strategy for developing a sustainable energy era. The literature statistical analysis showed that dark fermentation (DF) fed with brown macroalgae species is the most studied due to its operational flexibility, low energy requirement, and high efficiency. Some physics‐based models have been developed to predict this process, but they are limited to a few specific operating conditions. Therefore, this study applied machine learning (ML) techniques based on the Scopus database to predict and optimize the brown macroalgae‐fed DF performance, which depends on substrate properties (e.g., contents of carbohydrates, proteins, lipids, etc.) and operating conditions (e.g., temperature, pH, inoculum amount, etc.). Among 22 proposed models, the artificial neural network (ANN) model was identified as the best model, with a high coefficient of determination value of 0.977 and a low root mean square error (RMSE) value of 5.1. Shapley additive explanations (SHAPs), partial dependence plots (PDPs), and individual conditional expectation (ICE) analyses revealed that the pretreatment application, substrate concentration, and operating time are the most influential factors. Finally, the optimal conditions for the brown macroalgae‐fed DF process were detected by implementing particle swarm optimization (PSO). The optimization results indicated that the maximum hydrogen yield could reach 213.6 mL/g‐VS when Saccharina japonica was used as the substrate, representing an increase of ~20% compared to the highest reported value. However, the optimal conditions vary depending on the performance target (i.e., hydrogen yield or production rate) and feedstock type (i.e., raw or pretreated), suggesting that energy efficiency and economics models need further investigation.

Tree-based machine learning (ML) algorithms, such as Extra Trees (ET), Random Forest (RF), Gradient Boosting Machine (GBM), and XGBoost (XGB) are among the most widely used in early drug discovery, given their versatility and performance. However, models based on these algorithms often suffer from misclassification and reduced interpretability issues, which limit their applicability in practice. To address these challenges, several approaches have been proposed, including the use of SHapley Additive Explanations (SHAP). While SHAP values are commonly used to elucidate the importance of features driving models' predictions, they can also be employed in strategies to improve their prediction performance. Building on these premises, we propose a novel approach that integrates SHAP and features value analyses to reduce misclassification in model predictions. Specifically, we benchmarked classifiers based on ET, RF, GBM, and XGB algorithms using data sets of compounds with known antiproliferative activity against three prostate cancer (PC) cell lines (i.e., PC3, LNCaP, and DU-145). The best-performing models, based on RDKit and ECFP4 descriptors with GBM and XGB algorithms, achieved MCC values above 0.58 and F1-score above 0.8 across all data sets, demonstrating satisfactory accuracy and precision. Analyses of SHAP values revealed that many misclassified compounds possess feature values that fall within the range typically associated with the opposite class. Based on these findings, we developed a misclassification-detection framework using four filtering rules, which we termed "RAW", SHAP, "RAW OR SHAP", and "RAW AND SHAP". These filtering rules successfully identified several potentially misclassified predictions, with the "RAW OR SHAP" rule retrieving up to 21%, 23%, and 63% of misclassified compounds in the PC3, DU-145, and LNCaP test sets, respectively. The developed flagging rules enable the systematic exclusion of likely misclassified compounds, even across progressively higher prediction confidence levels, thus providing a valuable approach to improve classifier performance in virtual screening applications.

Road traffic crash severity is shaped by a complex interplay of human, vehicular, environmental, and infrastructural factors. While machine learning (ML) has shown promise in analyzing crash data, gaps remain in model interpretability and region-specific insights, particularly for the UK context. This study addresses these gaps by evaluating supervised ML models – Decision Tree, Support Vector Machine (SVM), and LightGBM – to predict crash severity using 2022 UK accident data. The research emphasizes interpretability through SHapley Additive exPlanations (SHAP) to identify critical factors influencing severity outcomes. Results demonstrate that LightGBM outperforms other models in predictive performance, with police officer attendance at the scene, speed limits, and the number of vehicles involved emerging as pivotal determinants of severity. The analysis reveals that higher speed limits and single-vehicle collisions correlate with severe outcomes, while police presence may mitigate accident severity. However, the study acknowledges limitations, including dataset constraints. By integrating ML with post-hoc interpretability techniques, this work advances actionable insights for policymakers to prioritize road safety interventions, such as optimizing enforcement strategies and revising speed regulations. The findings underscore the potential of interpretable ML frameworks to enhance understanding of crash dynamics and inform targeted safety measures, contributing to global efforts to reduce traffic-related fatalities and injuries.

A data-driven approach for rail temperature estimation from air temperature, solar irradiation, and land surface temperature

Purpose This study aims to examine the potential effect that corporate social responsibility (CSR) practices in general and business ethics, more specifically, can exert on the financial performance of companies using advanced machine learning (ML) techniques. Design/methodology/approach Based on a sample of 523 international firms headquartered in North America and Western Europe between 2005 and 2019, the research design employs advanced machine learning algorithms including LightGBM, CatBoost, XGBoost, NGBoost, Support Vector Machine, and Random Forest to assess the relationship between business ethics, CSR practices, and financial performance. In addition, the SHapley Additive exPlanations (SHAP) technique was used to provide comprehensive insights into feature contributions to individual predictions. Findings Findings indicate a growing interest in business ethics and societal practices over the past decade. The results have revealed that the adoption of an ethical and socially responsible approach is associated with financial performance. Practical implications This study provides actionable insights for multinational companies, emphasizing the role of business ethics and social responsibility practices in enhancing financial performance. It also holds significance for practitioners aiming to improve financial efficiency. By exploring the relationship between social effectiveness and financial efficiency, this research leverages ML techniques to offer a deeper understanding of this critical connection. Originality/value This study contributes to the field by using advanced ML techniques, including SHAP, to explore the relationship between business ethics and CSR practices on Financial Performance. The findings, particularly the superior accuracy of XGBoost among algorithms, provide valuable insights into the implications of business ethics and social practices on firm financial performance.

This study utilizes advanced machine learning (ML) algorithms to assess the influence of external weather-related factors on the energy efficiency (EE) of residential buildings. Two deep neural network (DNN) models were developed: a standard DNN and an enhanced one incorporating residual layers and attention mechanisms. The models were trained using a dataset comprising historical meteorological data and energy performance data from residential homes in York, UK. The investigation indicated that energy consumption is substantially influenced by meteorological factors including temperature (denoted as heating degree days (HDD) and cooling degree days (CDD)), humidity, wind velocity, and sun radiation. The random forest model surpassed previous models, attaining root mean square error (RMSE) of 0.0819 and a R 2 score of 1.0000, underscoring its exceptional capacity to represent the intricate interactions between meteorological factors and energy usage.The advanced deep neural network demonstrated favourable outcomes with an RMSE of 4.12 and a R 2 of 0.878, underscoring the significance of employing complicated architectures to represent intricate relationships. The results underscore the need of integrating ML for EE forecasting and identify critical domains for enhancing household energy consumption. The study compared multiple ML models, highlighting their benefits and weaknesses for prediction accuracy and resilience. This is followed by the application of SHAP (SHapley Additive exPlanations) to interpret model outputs and obtain an understanding of the significance of these weather features.

Machine learning assisted axial strength prediction models for concrete filled stainless steel tubular columns

Significant advancements have been achieved recently in the use of artificial intelligence (AI) to solve healthcare-related problems. A potential method for identifying and treating many illnesses is machine learning (ML). The “Breast Cancer Dataset” was used in this work to perform classification tasks using ML techniques including Support Vector Machine (SVM), Random Forest (RF) and MultiLayer Perceptron (MLP) for identifying the forms of breast cancer, either Benign or Malignant. The SVM, RF, and MLP achieved impressive PR scores exceeding 0.98. However, MLP exhibited superior performance among these algorithms, achieving an exceptional AUC value of 99.71. Conversely, SVM slightly outperformed the other algorithms in terms of training accuracy, with a value of 97.90%. This work used shapley additive explanations (SHAP) and local interpretable model-agnostic explanations (LIME) to shed light on how these categorization algorithms made judgments. These interpretability methodologies showed that the majority of characteristics consistently predicted the presence of malignant or benign cancer types. This study demonstrates how ML algorithms' decision-making procedures may be understood, possibly promoting the use of ML in clinical settings for medical diagnosis.

Machine Learning (ML) is becoming increasingly popular in fluid dynamics. Powerful ML algorithms such as neural networks or ensemble methods are notoriously difficult to interpret. Here, we introduce the novel Shapley additive explanations (SHAP) algorithm (Lundberg & Lee, Advances in Neural Information Processing Systems, 2017, pp. 4765–4774), a game-theoretic approach that explains the output of a given ML model in the fluid dynamics context. We give a proof of concept concerning SHAP as an explainable artificial intelligence method providing useful and human-interpretable insight for fluid dynamics. To show that the feature importance ranking provided by SHAP can be interpreted physically, we first consider data from an established low-dimensional model based on the self-sustaining process (SSP) in wall-bounded shear flows, where each data feature has a clear physical and dynamical interpretation in terms of known representative features of the near-wall dynamics, i.e. streamwise vortices, streaks and linear streak instabilities. SHAP determines consistently that only the laminar profile, the streamwise vortex and a specific streak instability play a major role in the prediction. We demonstrate that the method can be applied to larger fluid dynamics datasets by a SHAP evaluation on plane Couette flow in a minimal flow unit focussing on the relevance of streaks and their instabilities for the prediction of relaminarisation events. Here, we find that the prediction is based on proxies for streak modulations corresponding to linear streak instabilities within the SSP. That is, the SHAP analysis suggests that the break-up of the self-sustaining cycle is connected with a suppression of streak instabilities.

The issue of weak interpretability in geological disaster susceptibility assessments using machine learning models has been a long-standing concern. Although SHAP (Shapley Additive Explanations) models have been extensively used in recent years to interpret the decision-making details of models, the specialized skills required and the non-intuitiveness of SHAP plots make their application challenging in practical decision-making environments. In response, our study introduces a map-based SHAP visualization framework to enhance the interpretability of susceptibility assessment results. Utilizing Optuna for hyperparameter tuning, we developed a high-performance XGBoost model to assess the susceptibility of the most impactful disaster in Hangzhou: urban road collapses. In addition to interpreting the contributions of evaluation factors through traditional SHAP summaries and bar plots, we displayed the SHAP values for each evaluation factor using map visualizations, and discussed the model’s sensitivity to different values. To validate the alignment between model predictions and physical collapse mechanisms, our study selected typical collapse cases, interpreted these cases combining map visualizations, SHAP force plots at collapse points, and the physical mechanisms of collapse. Our research improves the interpretability of susceptibility assessments with machine learning by using map visualizations, providing new insights into spatial effects and robust support for urban decision-making applications.

Explainable artificial intelligence-machine learning models to estimate overall scores in tertiary preparatory general science course

This study aims to develop and evaluate an obesity classification model using an Artificial Neural Network (ANN) combined with Explainable Artificial Intelligence (XAI) techniques based on SHAP (SHapley Additive exPlanations). The model was trained and tested using two different optimizers, Adaptive Moment Estimation (Adam) and Stochastic Gradient Descent (SGD), across multiple train-test ratios and epoch variations. The experimental results indicate that the Adam optimizer consistently outperformed SGD in terms of accuracy, loss value, and stability of evaluation metrics. The best performance was achieved with a 90:10 train-test ratio at 100 epochs, yielding an accuracy of 94.74%, a loss of 0.1899, precision, recall, and an f1-score of 0.95. To improve interpretability, SHAP was applied to identify the most influential features in the classification process. The analysis revealed that features such as Weight, Height, Gender, and Age significantly contribute to the model's predictions. Based on the SHAP interpretation, feature selection was conducted using the top nine features with the highest SHAP values. Retraining the ANN with these selected features resulted in improved performance, achieving 98.56% accuracy, a loss of 0.0638, and a precision, recall, and F1-score of 0.99 . These findings demonstrate that integrating XAI with ANN not only enhances transparency and interpretability but also boosts classification performance and computational efficiency. This approach shows strong potential for supporting decision-making in healthcare, particularly for early detection and intervention in cases related to obesity.