A SHAP- and ALE-based interpretation framework for decoding complex influences on asphalt pavement cracking using LTPP data

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.

BackgroundAcute upper gastrointestinal bleeding (AUGIB) is one of the most common critical diseases encountered in the intensive care unit (ICU), with a mortality rate ranging from 15 to 20%. Accurate stratification of acute gastrointestinal bleeding into acute variceal gastrointestinal bleeding (AVGIB) and acute non-variceal gastrointestinal bleeding (ANGIB) subtypes is clinically essential as distinct entities require markedly different therapeutic approaches and even divergent prognostic implications. AUGIB characterized by hemorrhagic shock, hypotension, multiple organ dysfunction (MODS), and even circulatory failure is life-threatening. Machine learning (ML) prediction model can be an effective tool for mortality prediction, enabling the timely identification of high-risk patients and improving outcomes.MethodsA total of 3,050 acute upper gastrointestinal bleeding (AUGIB) patients were included in our research from the MIMIC-IV database, among which 625 patients were classified as AVGIB and 2,425 patients were categorized as ANGIB. Patients’ clinical features, intervention methods, vital signs, scores, and important laboratory results were collected. The Synthetic Minority Over-sampling Technique-Edited Nearest Neighbors (SMOTE-ENN) and Adaptive Synthetic Sampling (ADASYN) were adopted to address the imbalance of the dataset. As many as 12 machine learning (ML) algorithms, namely, logistic regression (LR), decision tree (DT), random forest (RF), gradient boosting (GB), AdaBoost, XGBoost, Naive Bayes (NB), support vector machine (SVM), light gradient-boosting machine (LightGBM), K-nearest neighbors (KNN), extremely randomized trees (ET), and voting classifier (VC), were performed. The model performance was evaluated using accuracy, precision, recall, F1-score, and area under the receiver operating characteristic curve (AUC). Shapley Additive exPlanations (SHAP) analysis was conducted to identify the most influential features contributing to mortality prediction.ResultsIn terms of AVGIB patients, extremely randomized trees model demonstrated excellent predictive value among other ML models, with the AUC of 0.996 ± 0.007, accuracy of 0.996 ± 0.009, precision of 0.957 ± 0.024, recall of 0.988 ± 0.012, and F1 score of 0.972 ± 0.007. The top 10 primary feature variables of ET model were whether combined with acute kidney failure, transfusion of albumin, vasoactive drugs, transfusion of plasma, transfusion of platelet, the max of international normalized ratio (INR), the max of prothrombin time (PT), and the max of activated partial thromboplastin time (APTT). In case of ANGIB patients, gradient boosting model proven to be the optimal machine learning models, with the AUC of 0.985 ± 0.002, accuracy of 0.948 ± 0.009, precision of 0.949 ± 0.009, recall of 0.968 ± 0.009, and F1 score of 0.959 ± 0.007. Similarly, the top 10 feature variables of GB model were Glasgow Coma Scale (GCS) score, vasoactive drugs, acute kidney failure, AIMS65 score, APACHE-II score, mechanical ventilation, the minimum of lactate, chronic liver disease, and the minimum and maximum of APTT. The SHAP visualization shows the weights of two ML models feature variables and the average sharp values of variables. Meanwhile, SHAP waterfall outputs the model prediction process with true positive and negative patients. Most importantly, two website prognostic prediction platforms were developed to enhance clinical accessibility: the ET model for AVGIB patients available at https://10zr656do5281.vicp.fun while the GB model for ANGIB patients accessible at http://10zr656do5281.vicp.fun.ConclusionThe ET model provides a reliable prognostic tool for AVGIB patients, while the GB model serves as a robust tool for ANGIB patients in predicting in-hospital mortality. By systematically integrating clinical features, risk stratification scores, vital signs, and invention measures, the ML models may deliver comprehensive predictions that benefit for clinical decision-making and potentially enhance clinical outcomes in the near future.

Institutional delivery dropout (IDD), defined as delivery outside a health facility despite attending antenatal care (ANC), remains a significant barrier to reducing maternal mortality in Nigeria. Traditional statistical models often fall short of capturing the complex, non-linear interactions among the socio-demographic factors that drive this critical health behavior. Using a comprehensive dataset of 16,100 women from the 2018 Nigeria Demographic and Health Survey (NDHS), we applied and compared seven diverse machine learning (ML) algorithms, including models such as Support Vector Machine (SVM), Gradient Boosting (GB), and Extreme Gradient Boosting (XGBoost). The model performance was systematically evaluated using metrics such as accuracy, Area Under the Receiver Operating Characteristic curve (AUROC), F1-score, and detailed confusion matrices. Furthermore, SHapley Additive explanations (SHAP) were used to provide transparent interpretations of feature importance and predictive contributions. Gradient Boosting was the best-performing model, achieving the highest F1-score (0.755) and AUROC (0.82). SVM achieved the highest accuracy (0.740) and recall (0.780). SHAP identified education level, household wealth, and religion as strong predictors of IDD. The performance metrics reported with confidence intervals showed modest variability across the models. Machine learning approaches were effective in identifying women at an increased risk of institutional delivery dropout. SHAP analysis provides insights into the key sociodemographic predictors of IDD, highlighting the value of interpretable ML methods in maternal health research.

Transverse cracking is one of the major distresses in asphalt pavements. The objective of this research is to establish an effective evaluation method for transverse cracking in asphalt pavements on China's freeways. Two single indicators are presented that assess the key properties of transverse cracking: transverse crack spacing and transverse crack width ratio. The transverse crack condition index (TCCI) is then developed as a comprehensive evaluation index of transverse cracking in this study. The feasibility of this evaluating method was checked with the analysis of field detection data from Wu Xuan freeway in Anhui Province and two other freeways in Jiangsu Province, China. Through the introduction of an expert evaluation, the TCCI was converted to a scale from 0 to 100, and the threshold value was confirmed. Furthermore, the corresponding maintenance treatment method was determined according to the different transverse cracking condition levels. The results showed that the TCCI can make a good assessment of transverse cracking in freeway asphalt pavements. The index value can be correlated with the actual condition of the pavement. Therefore, a scientific and rational evaluating method is established for transverse cracking on freeways.

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

Prediction of gully erosion susceptibility through the lens of the SHapley Additive exPlanations (SHAP) method using a stacking ensemble model.

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.

To construct machine learning prediction model for sepsis-associated encephalopathy (SAE), and analyze the application value of the model on early identification of SAE risk in elderly septic patients. Patients aged over 60 years with a primary diagnosis of sepsis admitted to intensive care unit (ICU) from 2008 to 2023 were selected from Medical Information Mart for Intensive Care-IV 2.2 (MIMIC-IV 2.2). Demographic variables, disease severity scores, comorbidities, interventions, laboratory indicators, and hospitalization details were collected. Key factors associated with SAE were identified using univariate Logistic regression analysis. The data were randomly divided into training and validation sets in a 7 : 3 ratio. Multivariable Logistic regression analysis was conducted in the training set and visualized using a nomogram model for prediction of SAE. The discrimination of the model was evaluated in the validation set using the receiver operator characteristic curve (ROC curve), and its calibration was assessed using calibration curve. Furthermore, multiple machine learning algorithms, including multi-layer perceptron (MLP), support vector machine (SVM), naive bayes (NB), gradient boosting machine (GBM), random forest (RF), and extreme gradient boosting (XGB), were constructed in the training set. Their predictive performance was subsequently evaluated on the validation set. Taking the XGB model as an example, the interpretability of the model through the SHapley Additive exPlanations (SHAP) algorithm was enhanced to identify the key predictive factors and their contributions. A total of 2 204 septic patients were finally enrolled, of whom 840 developed SAE (38.1%). A total of 21 variables associated with SAE were screened through univariate Logistic regression analysis. Multivariable Logistic regression analysis showed that endotracheal intubation [odds ratio (OR) = 0.40, 95% confidence interval (95%CI) was 0.19-0.88, P < 0.001], oxygen therapy (OR = 0.76, 95%CI was 0.53-0.95, P = 0.023), tracheotomy (OR = 0.20, 95%CI was 0.07-0.53, P < 0.001), continuous renal replacement therapy (CRRT; OR = 0.32, 95%CI was 0.15-0.70, P < 0.001), cerebrovascular disease (OR = 0.31, 95%CI was 0.16-0.60, P < 0.001), rheumatic disease (OR = 0.44, 95%CI was 0.19-0.99, P < 0.001), male (OR = 0.68, 95%CI was 0.54-0.86, P = 0.001), and maximum anion gap (AG; OR = 0.95, 95%CI was 0.93-0.97, P < 0.001) were associated with an decreased probability of SAE, and age (OR = 1.05, 95%CI was 1.03-1.06, P < 0.001), acute physiology score III (APSIII; OR = 1.02, 95%CI was 1.01-1.02, P < 0.001), Oxford acute severity of illness score (OASIS; OR = 1.04, 95%CI was 1.03-1.06, P < 0.001), and length of hospital stay (OR = 1.01, 95%CI was 1.01-1.02, P < 0.001) were associated with an increased probability of SAE. A nomogram model was constructed based on these variables. In the validation set, ROC curve analysis showed that the model achieved an area under the ROC curve (AUC) of 0.723, and the calibration curve showed good consistency between the predicted probability of the model and the observed probability. Among the machine learning algorithms, including MLP, SVM, NB, GBM, RF, and XGB, the SVM model and RF model demonstrated relatively good predictive performance, with AUC of 0.748 and 0.739, respectively, and the sensitivity was both exceeding 85%. The predictive performance of the XGB model was explained through SHAP analysis, and the results indicated that APSIII score (SHAP value was 0.871), age (SHAP value was 0.521), and OASIS score (SHAP value was 0.443) were important factors affecting the predictive performance of the model. The machine learning-based SAE prediction model exhibits good predictive capability and holds significant application value for the early identification of SAE risk in elderly septic patients.

Objective: This study aims to utilize an explainable machine learning framework to identify and rank the critical protective factors that buffer against the deleterious effects of specific childhood trauma subtypes on adolescent resilience within low-socioeconomic Iraqi contexts. Methods and Materials: A cross-sectional design was employed with a sample of adolescents (mean age years; female) from low-socioeconomic districts in Iraq. Data were collected using culturally adapted and validated instruments, including the Childhood Trauma Questionnaire-Short Form (CTQ-SF), the Connor-Davidson Resilience Scale (CD-RISC), and the Resilience Scale for Adolescents (READ). To analyze the complex, non-linear relationships between variables, an eXtreme Gradient Boosting (XGBoost) machine learning model was developed. The model’s interpretability was enhanced using SHapley Additive exPlanations (SHAP) to calculate the global predictive importance and interaction effects of specific risk and protective factors. Findings: The XGBoost model demonstrated robust predictive performance, explaining a significant portion of the variance in adolescent resilience ( , ). SHAP value analysis revealed that Family Cohesion emerged as the paramount protective factor (SHAP ), while Emotional Abuse (SHAP ) and Emotional Neglect (SHAP ) were identified as the most detrimental risk factors, surpassing physical and sexual abuse in predictive weight. Furthermore, a critical non-linear threshold effect was discovered: the protective utility of peer support increased significantly only when emotional neglect scores were below a specific clinical threshold (CTQ-SF ). Conclusion: Explainable machine learning provides granular insights into trauma recovery, highlighting that emotional maltreatment profoundly damages adolescent adaptation. Interventions in low-resource settings must prioritize systemic family-based therapies to foster cohesion and adopt a phased clinical approach that addresses foundational emotional neglect before introducing peer-based support systems.

BackgroundOpioid use disorder (OUD) remains a critical public health crisis in the United States. Despite widespread policy and clinical interventions, early identification of individuals at risk for developing OUD remains challenging due to limitations in traditional screening approaches and a lack of individualized risk stratification methods. Machine learning (ML) methods offer an opportunity to develop timely, high-performing, and explainable predictive models that can enhance OUD prevention strategies in clinical settings.ObjectiveThis study aims to develop and validate an ML model using electronic health record (EHR) data to predict the 3-month risk of incident OUD among adults initiating opioid therapy and to stratify patients into clinically actionable risk groups.MethodsThis prognostic modeling study used 2017‐2022 OneFlorida+ EHR data to develop and validate ML algorithms predicting 3-month incident OUD risk. We included 182,083 adults (≥18 y) without cancer, overdose, or OUD or hospice history who received ≥1 outpatient, noninjectable opioid prescription. Using 183 predictors measured in sequential 3-month intervals, we developed an elastic net, least absolute shrinkage and selection operator, gradient boosting machine (GBM), and random forest models on randomly split training, testing, and validation sets. Model performance was assessed using C-statistics, predictive values, and number needed to evaluate, with patients stratified into risk deciles for clinical applicability. Model explainability was assessed using Shapley additive explanations, and fairness was evaluated using standard metrics. We externally validated the best-performing model using an independent cohort from the 2018‐2020 UPMC (formerly University of Pittsburgh Medical Center) health system.ResultsIn the validation sample (n=60,694), GBM (C-statistics=0.879, 95% CI 0.874‐0.884) and elastic net (C-statistics=0.872, 95% CI 0.867‐0.877) outperformed least absolute shrinkage and selection operator (C-statistics=0.846, 95% CI 0.840‐0.851) and random forest (C-statistics=0.798, 95% CI 0.792‐0.804), with GBM model requiring the fewest predictors (n=75) for predicting 3-month incident OUD. Using the GBM algorithm to predict the subsequent 3-month OUD risk, the top decile subgroup had a positive predictive value of 3.26%, a negative predictive value of 99.8%, and a number needed to evaluate of 31. The top decile (n=6696) captured ~68% of patients with OUD. Shapley additive explanations analysis identified age, number of outpatient visits, history of back and other pain conditions, comorbidity burden, and opioid prescribing patterns as the strongest predictors of incident OUD. Fairness assessment showed an acceptable false negative rate parity across race, age, and sex. In external validation on the UPMC cohort, the GBM model maintained good discrimination (C-statistics=0.756, 95% CI 0.750‐0.762) and effective risk stratification.ConclusionsAn ML algorithm predicting incident OUD derived from OneFlorida+ EHR data performed well in external validation with data using UPMC. The algorithm might be valuable for incident OUD risk prediction and stratification across health systems, with potential to inform early intervention.

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.

The optimal design of prestressed concrete cylindrical walls is greatly beneficial for economic and environmental impact. However, the lack of the available big enough datasets for the training of robust machine learning models is one of the factors that prevents wide adoption of machine learning techniques in structural design. The current study demonstrates the application of the well-established harmony search methodology to create a large database of optimal design configurations. The unit costs of concrete and steel used in the construction, the specific weight of the stored fluid, and the height of the cylindrical wall are the input variables whereas the optimum thicknesses of the wall with and without post-tensioning are the output variables. Based on this database, some of the most efficient ensemble learning techniques like the Extreme Gradient Boosting (XGBoost), Light Gradient Boosting Machine (LightGBM), Categorical Gradient Boosting (CatBoost) and Random Forest algorithms have been trained. An R2 score greater than 0.98 could be achieved by all of the ensemble learning models. Furthermore, the impacts of different input features on the predictions of different machine learning models have been analyzed using the SHapley Additive exPlanations (SHAP) methodology. The height of the cylindrical wall was found to have the greatest impact on the optimal wall thickness, followed by the specific weight of the stored fluid. Also, with the help of individual conditional expectation (ICE) plots the variations of predictive model outputs with respect to each input feature have been visualized. By using the genetic programming methodology, predictive equations have been obtained for the optimal wall thickness.

Background: Stroke remains a critical global health concern, disproportionately affecting individuals with hypertension which is a well-established, modifiable risk factor. Traditional risk scoring systems often fall short in accurately predicting stroke onset due to their reliance on fixed clinical thresholds and limited variable interaction modeling. As the complexity of health data increases, machine learning (ML) and explainable artificial intelligence (XAI) present powerful tools to uncover hidden patterns and enable precision risk stratification. Objectives: This study proposes a novel, interpretable machine learning framework that uses ensemble learning and SHapley Additive exPlanations (SHAP) to enhance stroke risk prediction in hypertensive patients. The objective is twofold: to improve the predictive power of stroke models and to provide clinically relevant insights that support real-time, data-driven decisions in preventive care. Methods: We utilized a real-world clinical dataset encompassing demographic, physiological, and behavioral variables associated with stroke. Data preprocessing included k-nearest neighbor imputation for missing values, normalization of continuous features, and class balancing via Synthetic Minority Oversampling Technique (SMOTE). A hybrid feature selection pipeline, combining the sparsityenforcing capabilities of LASSO regression with the iterative refinement of Recursive Feature Elimination (RFE), was employed to identify the most salient predictors. Multiple ML models, including logistic regression, deep neural networks, random forests, and gradient boosting machines, were trained and validated using cross-validation. SHAP values were computed post-training to enable individualized, interpretable model outputs. Results: Ensemble models, particularly Gradient Boosting and Random Forest, demonstrated superior discriminative performance, achieving AUC-ROC scores above 0.78 following class balancing. The integrated LASSO-RFE approach revealed age, hypertension status, and average glucose levels as dominant predictors across models. SHAP visualizations confirmed the influence of these features, while also highlighting nuanced interactions involving lifestyle and socioeconomic variables. Logistic Regression, when optimized for recall, achieved the highest balanced accuracy (0.77), reinforcing the clinical utility of simpler models when interpretability is paramount. Conclusion: This study introduces a transparent and high-performing machine learning framework for stroke risk prediction in hypertensive individuals. By integrating ensemble learning, hybrid feature selection, and explainable AI, the framework bridges the gap between predictive modeling and clinical applicability. These findings support the deployment of interpretable ML tools in routine care, enabling proactive interventions, personalized patient education, and ultimately, reduced stroke incidence.

Utilizing an intelligent machine learning strategy for predicting the tensile strength and ductility properties of nitrogen doped CoCrFeMnNi based high entropy alloys

Background: Breast cancer is the most common malignancy among women worldwide, underscoring the importance of early detection and accurate prognostication. Machine learning (ML) has emerged as a promising approach, offering powerful tools for analyzing complex datasets in breast cancer prediction and diagnosis. Objective: This study evaluates the predictive performance of diverse ML algorithms for breast cancer classification using publicly available datasets, focusing on accuracy, interpretability, and generalizability. Methods: The dataset included clinical and demographic variables such as age, menopausal status, tumor size, and lymph node involvement. Data preprocessing addressed missing values and class imbalance, with the Synthetic Minority Oversampling Technique (SMOTE) applied to improve sensitivity for the minority class. Feature engineering involved interaction terms and scaling of numerical variables. Multiple ML models—Logistic Regression, Decision Tree, Random Forest, Gradient Boosting, Support Vector Machine (SVM), Naive Bayes, K-Nearest Neighbors (KNN), and Neural Networks—were trained and evaluated. Performance was measured using sensitivity, F1-score, and AUC-ROC. Model interpretability was enhanced with SHapley Additive exPlanations (SHAP). Results: Random Forest achieved the best performance with an AUC-ROC of 0.9751, followed by Gradient Boosting (0.9242) and Neural Networks (0.9254). Logistic Regression and SVM yielded comparable results (0.9005 and 0.9344). Ensemble models showed higher accuracy and generalizability, particularly on external validation. Tumor size and lymph node involvement emerged as key predictors. SMOTE improved sensitivity across models. Conclusion: This study demonstrates the potential of ML in breast cancer prediction, emphasizing the effectiveness of ensemble methods and interpretability tools. Future work should focus on integrating ML into clinical practice for earlier detection and personalized treatment.