Interpretable Machine Learning Models Research Articles

Accelerating Antimicrobial Peptide Discovery for WHO Priority Pathogens through Predictive and Interpretable Machine Learning Models.

The escalating menace of multidrug-resistant (MDR) pathogens necessitates a paradigm shift from conventional antibiotics to innovative alternatives. Antimicrobial peptides (AMPs) emerge as a compelling contender in this arena. Employing in silico methodologies, we can usher in a new era of AMP discovery, streamlining the identification process from vast candidate sequences, thereby optimizing laboratory screening expenditures. Here, we unveil cutting-edge machine learning (ML) models that are both predictive and interpretable, tailored for the identification of potent AMPs targeting World Health Organization's (WHO) high-priority pathogens. Furthermore, we have developed ML models that consider the hemolysis of human erythrocytes, emphasizing their therapeutic potential. Anchored in the nuanced physical-chemical attributes gleaned from the three-dimensional (3D) helical conformations of AMPs, our optimized models have demonstrated commendable performance-boasting an accuracy exceeding 75% when evaluated against both low-sequence-identified peptides and recently unveiled AMPs. As a testament to their efficacy, we deployed these models to prioritize peptide sequences stemming from PEM-2 and subsequently probed the bioactivity of our algorithm-predicted peptides vis-à-vis WHO's priority pathogens. Intriguingly, several of these new AMPs outperformed the native PEM-2 in their antimicrobial prowess, thereby underscoring the robustness of our modeling approach. To elucidate ML model outcomes, we probe via Shapley Additive exPlanations (SHAP) values, uncovering intricate mechanisms guiding diverse actions against bacteria. Our state-of-the-art predictive models expedite the design of new AMPs, offering a robust countermeasure to antibiotic resistance. Our prediction tool is available to the public at https://ai-meta.chem.ncu.edu.tw/amp-meta.

Multi-scale carbon emission characterization and prediction based on land use and interpretable machine learning model: A case study of the Yangtze River Delta Region, China

Carbon emissions are a significant factor contributing to global climate change, and their characterization and prediction are of great significance for regional sustainable development. This study proposes a novel carbon emission characterization and prediction model based on interpretable machine learning and land use. It does not rely on socio-economic indicators, thus enabling carbon emission predictions after the decoupling effect. It can also reflect spatial distribution characteristics of carbon emissions, and demonstrates high accuracy and interpretability. The Yangtze River Delta (YRD) region serves as the application case for the model. Utilizing GIS-Kernel Density for land-use subdivision and Optimized Extra Tree Regression, the model achieves high precision (R2 = 0.99 for training, R2 = 0.86 for testing). Shapley Additive exPlanations (SHAP) model was employed to interpret the model, revealing the impact curves of different land areas on carbon emissions. Optimized Land Expansion Analysis Strategy (Opti-LEAS) and Cellular Automaton based on Multiple Random Seeds (CARS) models simulated land use under baseline scenarios, confirming an overall accuracy exceeding 85%. The total carbon emissions in the YRD in 2030 are projected to reach 1580.70 million tons, with Shanghai leading at 223.84 million tons, followed by Suzhou at 172.20 million tons. County-level carbon emissions were characterized, and a spatial econometrics model was employed to reveal the spatial distribution characteristics of future carbon emissions, indicating a clustering effect (Moran's I = 0.6076). As industrial land disperses, clustering shifts towards regional centers, with areas like Wuzhong District identified as 99% confident carbon emission hotspots.

Characterizing advanced heart failure risk and hemodynamic phenotypes using interpretable machine learning

BackgroundAlthough previous risk models exist for advanced heart failure with reduced ejection fraction (HFrEF), few integrate invasive hemodynamics or support missing data. This study developed and validated a heart failure (HF) hemodynamic risk and phenotyping score for HFrEF, using Machine Learning (ML). MethodsPrior to modeling, patients in training and validation HF cohorts were assigned to 1 of 5 risk categories based on the composite endpoint of death, left ventricular assist device (LVAD) implantation or transplantation (DeLvTx), and rehospitalization in 6 months of follow-up using unsupervised clustering. The goal of our novel interpretable ML modeling approach, which is robust to missing data, was to predict this risk category (1, 2, 3, 4, or 5) using either invasive hemodynamics alone or a rich and inclusive feature set that included noninvasive hemodynamics (all features). The models were trained using the ESCAPE trial and validated using 4 advanced HF patient cohorts collected from previous trials, then compared with traditional ML models. Prediction accuracy for each of these 5 categories was determined separately for each risk category to generate 5 areas under the curve (AUCs, or C-statistics) for belonging to risk category 1, 2, 3, 4, or 5, respectively. ResultsAcross all outcomes, our models performed well for predicting the risk category for each patient. Accuracies of 5 separate models predicting a patient's risk category ranged from 0.896 +/- 0.074 to 0.969 +/- 0.081 for the invasive hemodynamics feature set and 0.858 +/- 0.067 to 0.997 +/- 0.070 for the all features feature set. ConclusionNovel interpretable ML models predicted risk categories with a high degree of accuracy. This approach offers a new paradigm for risk stratification that differs from prediction of a binary outcome. Prospective clinical evaluation of this approach is indicated to determine utility for selecting the best treatment approach for patients based on risk and prognosis.

Interpretable machine learning model to predict surgical difficulty in laparoscopic resection for rectal cancer.

Laparoscopic total mesorectal excision (LaTME) is standard surgical methods for rectal cancer, and LaTME operation is a challenging procedure. This study is intended to use machine learning to develop and validate prediction models for surgical difficulty of LaTME in patients with rectal cancer and compare these models' performance. We retrospectively collected the preoperative clinical and MRI pelvimetry parameter of rectal cancer patients who underwent laparoscopic total mesorectal resection from 2017 to 2022. The difficulty of LaTME was defined according to the scoring criteria reported by Escal. Patients were randomly divided into training group (80%) and test group (20%). We selected independent influencing features using the least absolute shrinkage and selection operator (LASSO) and multivariate logistic regression method. Adopt synthetic minority oversampling technique (SMOTE) to alleviate the class imbalance problem. Six machine learning model were developed: light gradient boosting machine (LGBM); categorical boosting (CatBoost); extreme gradient boost (XGBoost), logistic regression (LR); random forests (RF); multilayer perceptron (MLP). The area under receiver operating characteristic curve (AUROC), accuracy, sensitivity, specificity and F1 score were used to evaluate the performance of the model. The Shapley Additive Explanations (SHAP) analysis provided interpretation for the best machine learning model. Further decision curve analysis (DCA) was used to evaluate the clinical manifestations of the model. A total of 626 patients were included. LASSO regression analysis shows that tumor height, prognostic nutrition index (PNI), pelvic inlet, pelvic outlet, sacrococcygeal distance, mesorectal fat area and angle 5 (the angle between the apex of the sacral angle and the lower edge of the pubic bone) are the predictor variables of the machine learning model. In addition, the correlation heatmap shows that there is no significant correlation between these seven variables. When predicting the difficulty of LaTME surgery, the XGBoost model performed best among the six machine learning models (AUROC=0.855). Based on the decision curve analysis (DCA) results, the XGBoost model is also superior, and feature importance analysis shows that tumor height is the most important variable among the seven factors. This study developed an XGBoost model to predict the difficulty of LaTME surgery. This model can help clinicians quickly and accurately predict the difficulty of surgery and adopt individualized surgical methods.

Interpretable machine learning model integrating clinical and elastosonographic features to detect renal fibrosis in Asian patients with chronic kidney disease.

Non-invasive renal fibrosis assessment is critical for tailoring personalized decision-making and managing follow-up in patients with chronic kidney disease (CKD). We aimed to exploit machine learning algorithms using clinical and elastosonographic features to distinguish moderate-severe fibrosis from mild fibrosis among CKD patients. A total of 162 patients with CKD who underwent shear wave elastography examinations and renal biopsies at our institution were prospectively enrolled. Four classifiers using machine learning algorithms, including eXtreme Gradient Boosting (XGBoost), Support Vector Machine (SVM), Light Gradient Boosting Machine (LightGBM), and K-Nearest Neighbor (KNN), which integrated elastosonographic features and clinical characteristics, were established to differentiate moderate-severe renal fibrosis from mild forms. The area under the receiver operating characteristic curve (AUC) and average precision were employed to compare the performance of constructed models, and the SHapley Additive exPlanations (SHAP) strategy was used to visualize and interpret the model output. The XGBoost model outperformed the other developed machine learning models, demonstrating optimal diagnostic performance in both the primary (AUC = 0.97, 95% confidence level (CI) 0.94-0.99; average precision = 0.97, 95% CI 0.97-0.98) and five-fold cross-validation (AUC = 0.85, 95% CI 0.73-0.98; average precision = 0.90, 95% CI 0.86-0.93) datasets. The SHAP approach provided visual interpretation for XGBoost, highlighting the features' impact on the diagnostic process, wherein the estimated glomerular filtration rate provided the largest contribution to the model output, followed by the elastic modulus, then renal length, renal resistive index, and hypertension. This study proposed an XGBoost model for distinguishing moderate-severe renal fibrosis from mild forms in CKD patients, which could be used to assist clinicians in decision-making and follow-up strategies. Moreover, the SHAP algorithm makes it feasible to visualize and interpret the feature processing and diagnostic processes of the model output.

Interpretable prediction model for assessing diabetes complication risks in Chinese sufferers

AimsWith growing concerns over complications in diabetes sufferers, this study sought to develop an interpretable machine learning model to offer enhanced diagnostic and treatment recommendations. MethodsWe assessed coronary heart disease, diabetic nephropathy, diabetic retinopathy, and fatty liver disease using logistic regression, decision tree, random forest, and CatBoost algorithms. The SHAP algorithm was employed to elucidate the model's predictions, offering a more in-depth understanding of influential features. ResultsThe CatBoost model notably outperformed other algorithms in AUC, achieving an average AUC of 90.47 % for the four complications. Through SHAP analysis and visualization, we provided clear and actionable insights into risk factors, enabling better complication risk assessment. ConclusionsWe introduced an innovative, interpretable complication risk model for people with diabetes. This not only offers a potent tool for healthcare professionals but also empowers sufferers with clearer self-assessment capabilities, encouraging earlier preventive actions. Further studies will underscore the model's clinical applicability.

Cell-cell communication network-based interpretable machine learning predicts cancer patient response to immune checkpoint inhibitors.

Immune checkpoint inhibitors (ICIs) have revolutionized cancer treatment. However, only some patients respond to ICIs, and current biomarkers for ICI efficacy have limited performance. Here, we devised an interpretable machine learning (ML) model trained using patient-specific cell-cell communication networks (CCNs) decoded from the patient's bulk tumor transcriptome. The model could (i) predict ICI efficacy for patients across four cancer types (median AUROC: 0.79) and (ii) identify key communication pathways with crucial players responsible for patient response or resistance to ICIs by analyzing more than 700 ICI-treated patient samples from 11 cohorts. The model prioritized chemotaxis communication of immune-related cells and growth factor communication of structural cells as the key biological processes underlying response and resistance to ICIs, respectively. We confirmed the key communication pathways and players at the single-cell level in patients with melanoma. Our network-based ML approach can be used to expand ICIs' clinical benefits in cancer patients.

A Future Direction of Machine Learning for Building Energy Management: Interpretable Models

Machine learning (ML) algorithms are now part of everyday life, as many technological devices use these algorithms. The spectrum of uses is wide, but it is evident that ML represents a revolution that may change almost every human activity. However, as for all innovations, it comes with challenges. One of the most critical of these challenges is providing users with an understanding of how models’ output is related to input data. This is called “interpretability”, and it is focused on explaining what feature influences a model’s output. Some algorithms have a simple and easy-to-understand relationship between input and output, while other models are “black boxes” that return an output without giving the user information as to what influenced it. The lack of this knowledge creates a truthfulness issue when the output is inspected by a human, especially when the operator is not a data scientist. The Building and Construction sector is starting to face this innovation, and its scientific community is working to define best practices and models. This work is intended for developing a deep analysis to determine how interpretable ML models could be among the most promising future technologies for the energy management in built environments.

Development and internal validation of machine learning models for personalized survival predictions in spinal cord glioma patients

BACKGROUND CONTEXTNumerous factors have been associated with the survival outcomes in patients with spinal cord gliomas (SCG). Recognizing these specific determinants is crucial, yet it is also vital to establish a reliable and precise prognostic model for estimating individual survival outcomes. OBJECTIVEThe objectives of this study are twofold: first, to create an array of interpretable machine learning (ML) models developed for predicting survival outcomes among SCG patients; and second, to integrate these models into an easily navigable online calculator to showcase their prospective clinical applicability. STUDY DESIGNThis was a retrospective, population-based cohort study aiming to predict the outcomes of interest, which were binary categorical variables, in SCG patients with ML models. PATIENT SAMPLEThe National Cancer Database (NCDB) was utilized to identify adults aged 18 years or older who were diagnosed with histologically confirmed SCGs between 2010 and 2019. OUTCOME MEASURESThe outcomes of interest were survival outcomes at three specific time points postdiagnosis: 1, 3, and 5 years. These outcomes were formed by combining the “Vital Status” and “Last Contact or Death (Months from Diagnosis)” variables. Model performance was evaluated visually and numerically. The visual evaluation utilized receiver operating characteristic (ROC) curves, precision-recall curves (PRCs), and calibration curves. The numerical evaluation involved metrics such as sensitivity, specificity, accuracy, area under the PRC (AUPRC), area under the ROC curve (AUROC), and Brier Score. METHODSWe employed five ML algorithms—TabPFN, CatBoost, XGBoost, LightGBM, and Random Forest—along with the Optuna library for hyperparameter optimization. The models that yielded the highest AUROC values were chosen for integration into the online calculator. To enhance the explicability of our models, we utilized SHapley Additive exPlanations (SHAP) for assessing the relative significance of predictor variables and incorporated partial dependence plots (PDPs) to delineate the influence of singular variables on the predictions made by the top performing models. RESULTSFor the 1-year survival analysis, 4,913 patients [5.6% with 1-year mortality]; for the 3-year survival analysis, 4,027 patients (11.5% with 3-year mortality]; and for the 5-year survival analysis, 2,854 patients (20.4% with 5-year mortality) were included. The top models achieved AUROCs of 0.938 for 1-year mortality (TabPFN), 0.907 for 3-year mortality (LightGBM), and 0.902 for 5-year mortality (Random Forest). Global SHAP analyses across survival outcomes at different time points identified histology, tumor grade, age, surgery, radiotherapy, and tumor size as the most significant predictor variables for the top-performing models. CONCLUSIONSThis study demonstrates ML techniques can develop highly accurate prognostic models for SCG patients with excellent discriminatory ability. The interactive online calculator provides a tool for assessment by physicians (https://huggingface.co/spaces/MSHS-Neurosurgery-Research/NCDB-SCG). Local interpretability informs prediction influences for a given individual. External validation across diverse datasets could further substantiate potential utility and generalizability. This robust, interpretable methodology aligns with the goals of precision medicine, establishing a foundation for continued research leveraging ML's predictive power to enhance patient counseling.

A Review of Machine Learning Technologies in Multiple Sclerosis Disease Detection

Abstract: Multiple sclerosis (MS) is a complex neurological disorder affecting the central nervous system, presenting challenges in accurate and timely diagnosis. This review paper provides a comprehensive overview of the evolving landscape of machine learning (ML) technologies employed in the detection and diagnosis of multiple sclerosis. Spanning the period from 2011 to 2022, the review synthesizes findings from a myriad of studies utilizing diverse data sources, including magnetic resonance imaging (MRI) and clinical data. The paper discusses various ML models and techniques applied in MS detection, with a focus on their strengths, limitations, and comparative performances. Key areas of exploration include the utilization of convolutional neural networks (CNN), support vector machines (SVM), and random forests (RF), among other approaches. The integration of advanced ML architectures, data augmentation strategies, and the incorporation of diverse data modalities are examined for their impact on diagnostic accuracy. Challenges such as distinguishing MS from diseases with similar symptoms, ensuring patient data confidentiality, and developing interpretable ML models are explored, along with proposed solutions. The review identifies promising opportunities for future research, including the implementation of secure platforms, the development of improved disease prognosis systems, and the combination of multiple data types for enhanced predictive capabilities. Additionally, the review emphasizes the potential for larger, multi-center datasets to bolster model reliability and advocates for the commercialization of ML solutions in MS diagnosis. In conclusion, this review consolidates current knowledge, highlights trends in ML applications for MS detection, and offers valuable insights to guide further advancements in this critical domain.

Machine learning in cybersecurity: A review of threat detection and defense mechanisms

The cybersecurity concerns get increasingly intricate as the digital world progresses. In light of the increasing complexity of cyber threats, it is imperative to develop and implement advanced and flexible security strategies. Machine Learning (ML) has become a potent tool in strengthening cybersecurity, providing the capacity to scrutinise extensive information, recognise trends, and improve threat detection and defence methods. This paper examines the significance of ML in the field of cybersecurity, with a special emphasis on the identification of threats and the implementation of protective measures. By incorporating ML algorithms into cybersecurity frameworks, organisations may automate decision-making processes, facilitating prompt responses to ever-changing threats. The initial segment explores the terrain of cyber threats, highlighting the necessity for dynamic and aggressive security methods. Conventional solutions that rely on signatures are frequently inadequate when it comes to handling sophisticated, shape-shifting attacks. ML algorithms, in contrast, have exceptional proficiency in identifying nuanced patterns and irregularities within extensive datasets, therefore offering a more efficient method of detecting potential threats. The second section delves into several ML methodologies utilised in cybersecurity, including supervised and unsupervised learning, deep learning, and reinforcement learning. Every approach is assessed based on its suitability for threat detection, demonstrating its advantages and constraints. Furthermore, the relevance of feature engineering and data pretreatment in improving machine learning models for cybersecurity applications. The versatility of ML algorithms allows them to grow with emerging threats, making them a useful tool in the ever-changing arena of cyber warfare. The final segment focuses on real-world applications of machine learning in cybersecurity, presenting successful use cases across sectors. From anomaly detection to behavior analysis, ML algorithms contribute to the discovery of dangerous activity, lowering false positives and strengthening the overall security posture. Lastly, the paper covers the obstacles and ethical issues related to the adoption of ML in cybersecurity. Issues like as adversarial assaults, skewed datasets, and the interpretability of ML models are examined, highlighting the necessity for a holistic strategy that integrates modern technology with ethical considerations. The fusion of human expertise and machine intelligence offers a formidable defense against evolving cyber threats, paving the way for a more resilient and secure digital future.

Wildfire risk exploration: leveraging SHAP and TabNet for precise factor analysis

BackgroundUnderstanding the intricacies of wildfire impact across diverse geographical landscapes necessitates a nuanced comprehension of fire dynamics and areas of vulnerability, particularly in regions prone to high wildfire risks. Machine learning (ML) stands as a formidable ally in addressing the complexities associated with predicting and mapping these risks, offering advanced analytical capabilities. Nevertheless, the reliability of such ML approaches is heavily contingent on the integrity of data and the robustness of training protocols. The scientific community has raised concerns about the transparency and interpretability of ML models in the context of wildfire management, recognizing the need for these models to be both accurate and understandable. The often-opaque nature of complex ML algorithms can obscure the rationale behind their outputs, making it imperative to prioritize clarity and interpretability to ensure that model predictions are not only precise but also actionable. Furthermore, a thorough evaluation of model performance must account for multiple critical factors to ensure the utility and dependability of the results in practical wildfire suppression and management strategies.ResultsThis study unveils a sophisticated spatial deep learning framework grounded in TabNet technology, tailored specifically for delineating areas susceptible to wildfires. To elucidate the predictive interplay between the model’s outputs and the contributing variables across a spectrum of inputs, we embark on an exhaustive analysis using SHapley Additive exPlanations (SHAP). This approach affords a granular understanding of how individual features sway the model’s predictions. Furthermore, the robustness of the predictive model is rigorously validated through 5-fold cross-validation techniques, ensuring the dependability of the findings. The research meticulously investigates the spatial heterogeneity of wildfire susceptibility within the designated study locale, unearthing pivotal insights into the nuanced fabric of fire risk that is distinctly local in nature.ConclusionUtilizing SHapley Additive exPlanations (SHAP) visualizations, this research meticulously identifies key variables, quantifies their importance, and demystifies the decision-making mechanics of the model. Critical factors, including temperature, elevation, the Normalized Difference Vegetation Index (NDVI), aspect, and wind speed, are discerned to have significant sway over the predictions of wildfire susceptibility. The findings of this study accentuate the criticality of transparency in modeling, which facilitates a deeper understanding of wildfire risk factors. By shedding light on the significant predictors within the models, this work enhances our ability to interpret complex predictive models and drives forward the field of wildfire risk management, ultimately contributing to the development of more effective prevention and mitigation strategies.

Coupling of Solidification and Heat Transfer Simulations with Interpretable Machine Learning Algorithms to Predict Transverse Cracks in Continuous Casting of Steel

The formation of defects such as cracks in continuous casting deteriorates the quality of cast products and efficiency of steelmaking. To evaluate the risks and identify the root causes of defect formation, phenomenological quality criteria computed with a solidification and microstructure model known as InterDendritic Solidification (IDS) have previously been applied. This approach is computationally efficient and provides a fundamental perspective to defect formation in continuous casting. The aim of this work is to study the capabilities of these criteria as features in predicting transverse cracking with interpretable machine learning models. IDS is coupled with a heat transfer model known as Tempsimu to simulate the continuous casting process. Measured compositions are utilized in the simulations and defects reported at a steelmaking plant are used as labels in classification. Logistic regression, decision tree, and Gaussian Naïve Bayes classifiers are developed to predict transverse cracking in peritectic C–Mn, low‐carbon B–Ti microalloyed, and peritectic Nb‐microalloyed steels. The corresponding balanced accuracies of the best classifiers from cross‐validation are 92%, 94.6%, and 82.8%. Due to the good performance and the interpretability of the developed classifiers, the fundamental causes of transverse cracking and possibilities of avoiding it by changes in the compositions are identified.

Interpretable machine learning model for prediction of overall survival in laryngeal cancer

Background: The mortality rates of laryngeal squamous cell carcinoma cancer (LSCC) have not significantly decreased in the last decades. Objectives: We primarily aimed to compare the predictive performance of DeepTables with the state-of-the-art machine learning (ML) algorithms (Voting ensemble, Stack ensemble, and XGBoost) to stratify patients with LSCC into chance of overall survival (OS). In addition, we complemented the developed model by providing interpretability using both global and local model-agnostic techniques. Methods: A total of 2792 patients in the Surveillance, Epidemiology, and End Results (SEER) database diagnosed with LSCC were reviewed. The global model-agnostic interpretability was examined using SHapley Additive exPlanations (SHAP) technique. Likewise, individual interpretation of the prediction was made using Local Interpretable Model Agnostic Explanations (LIME). Results: The state-of-the-art ML ensemble algorithms outperformed DeepTables. Specifically, the examined ensemble algorithms showed comparable weighted area under receiving curve of 76.9, 76.8, and 76.1 with an accuracy of 71.2%, 70.2%, and 71.8%, respectively. The global methods of interpretability (SHAP) demonstrated that the age of the patient at diagnosis, N-stage, T-stage, tumor grade, and marital status are among the prominent parameters. Conclusions: A ML model for OS prediction may serve as an ancillary tool for treatment planning of LSCC patients.

Constructing transferable and interpretable machine learning models for black carbon concentrations

Black carbon (BC) has received increasing attention from researchers due to its adverse health effects. However, in-situ BC measurements are often not included as a regulated variable in air quality monitoring networks. Machine learning (ML) models have been studied extensively to serve as virtual sensors to complement the reference instruments. This study evaluates and compares three white-box (WB) and four black-box (BB) ML models to estimate BC concentrations, with the focus to show their transferability and interpretability. We train the models with the long-term air pollutant and weather measurements in Barcelona urban background site, and test them in other European urban and traffic sites. Despite the difference in geographical locations and measurement sites, BC correlates the strongest with particle number concentration of accumulation mode (PNacc, r = 0.73–0.85) and nitrogen dioxide (NO2, r = 0.68–0.85) and the weakest with meteorological parameters. Due to its similarity of correlation behaviour, the ML models trained in Barcelona performs prominently at the traffic site in Helsinki (R2 = 0.80–0.86; mean absolute error MAE = 3.90–4.73 %) and at the urban background site in Dresden (R2 = 0.79–0.84; MAE = 4.23–4.82 %). WB models appear to explain less variability of BC than BB models, long short-term memory (LSTM) model of which outperforms the rest of the models. In terms of interpretability, we adopt several methods for individual model to quantify and normalize the relative importance of each input feature. The overall static relative importance commonly used for WB models demonstrate varying results from the dynamic values utilized to show local contribution used for BB models. PNacc and NO2 on average have the strongest absolute static contribution; however, they simultaneously impact the estimation positively and negatively at different sites. This comprehensive analysis demonstrates that the possibility of these interpretable air pollutant ML models to be transfered across space and time.

Data‐Driven Decoupling Structural Feature Correlation for Harnessing Anionic Capacity in Na Layered Oxide

AbstractA data‐driven understanding of the reaction mechanism of the O3‐type Na[Li1/3Mn2/3]O2‐layered cathode model is systematically performed to decouple the complex correlations of covariate scale‐dependent variables in diagnosing and solving structural problems for facilitating nonhysteretic and reversible (nHR) oxygen capacities using interpretable machine learning (ML) assisted by density functional theory. A large dataset of vacancy formation energies depending on the desodiation mode for the oxide is investigated in detail, and it provides two numerical principles: i) linearizing the energy landscape and ii) steepening its slope to reach the ideal reaction. The heatmaps comprising Pearson coefficient correlation values are broken down into two‐scale components: i) macroscopic and ii) local structure features. Deriving the overall mitigation of scale‐dependent covariate variables in negative correlation potentially leads to nHR anionic redox upon (dis)charging. Containing the scale‐dependent features, the interpretable ML model based on a gradient‐boosting machine predicts each formation energy well. With data‐driven comprehension, honeycomb‐ and turtle‐type superstructures (TS) have been suggested depending on the thermodynamic (un)favorable pathways during desodiation from a local structural perspective, and the dangling O2– in the TS is a critical origin leading to the formation of O2 molecules trapped in the bulk.

Predicting systemic financial risk with interpretable machine learning

Predicting systemic financial risk is essential for understanding the financial system's stability and early warning of financial crises. In this research, we use the financial stress index to measure systemic financial risk. We construct the stress index for five financial submarkets and composite stress index, employ the Markov regime switching model to identify the systemic financial risk stress state. On this basis, we use interpretable machine learning models to forecast systemic financial risk, analyze and compare the results of the intrinsic interpretable machine learning models and the post-hoc explainable methods. The results indicate that systemic financial risk can be effectively predicted using both the submarket stress index and the feature variables, with the submarket stress index as the independent variable providing relatively higher accuracy. There is a linearly positive relationship between the stress index of each submarket and systemic financial risk, with financial stress in the stock and money markets having the greatest impact on systemic financial risk. For each feature variable, stock–bond correlation coefficient, stock valuation risk, the maximum cumulative loss of the SSE Composite Index (SSE CMAX), and loan-deposit ratio have strong predictive power. Our research can provide reference for government to construct prediction model and indicator monitoring platform of systemic financial crisis.

Transparency in AI Decision Making: A Survey of Explainable AI Methods and Applications

Artificial Intelligence (AI) systems have become pervasive in numerous facets of modern life, wielding considerable influence in critical decision-making realms such as healthcare, finance, criminal justice, and beyond. Yet, the inherent opacity of many AI models presents significant hurdles concerning trust, accountability, and fairness. To address these challenges, Explainable AI (XAI) has emerged as a pivotal area of research, striving to augment the transparency and interpretability of AI systems. This survey paper serves as a comprehensive exploration of the state-of-the-art in XAI methods and their practical applications. We delve into a spectrum of techniques, spanning from model-agnostic approaches to interpretable machine learning models, meticulously scrutinizing their respective strengths, limitations, and real-world implications. The landscape of XAI is rich and varied, with diverse methodologies tailored to address different facets of interpretability. Model-agnostic approaches offer versatility by providing insights into model behavior across various AI architectures. In contrast, interpretable machine learning models prioritize transparency by design, offering inherent understandability at the expense of some predictive performance. Layer-wise Relevance Propagation (LRP) and attention mechanisms delve into the inner workings of neural networks, shedding light on feature importance and decision processes. Additionally, counterfactual explanations open avenues for exploring what-if scenarios, elucidating the causal relationships between input features and model outcomes. In tandem with methodological exploration, this survey scrutinizes the deployment and impact of XAI across multifarious domains. Successful case studies showcase the practical utility of transparent AI in healthcare diagnostics, financial risk assessment, criminal justice systems, and more. By elucidating these use cases, we illuminate the transformative potential of XAI in enhancing decision-making processes while fostering accountability and fairness. Nevertheless, the journey towards fully transparent AI systems is fraught with challenges and opportunities. As we traverse the current landscape of XAI, we identify pressing areas for further research and development. These include refining interpretability metrics, addressing the scalability of XAI techniques to complex models, and navigating the ethical dimensions of transparency in AI decision-making.Through this survey, we endeavor to cultivate a deeper understanding of transparency in AI decision-making, empowering stakeholders to navigate the intricate interplay between accuracy, interpretability, and ethical considerations. By fostering interdisciplinary dialogue and inspiring collaborative innovation, we aspire to catalyze future advancements in Explainable AI, ultimately paving the way towards more accountable and trustworthy AI systems.

Facts and Hopes in Using Omics to Advance Combined Immunotherapy Strategies.

The field of oncology has been transformed by immune checkpoint inhibitors (ICI) and other immune-based agents; however, many patients do not receive a durable benefit. While biomarker assessments from pivotal ICI trials have uncovered certain mechanisms of resistance, results thus far have only scraped the surface. Mechanisms of resistance are as complex as the tumor microenvironment (TME) itself, and the development of effective therapeutic strategies will only be possible by building accurate models of the tumor-immune interface. With advancement of multi-omic technologies, high-resolution characterization of the TME is now possible. In addition to sequencing of bulk tumor, single-cell transcriptomic, proteomic, and epigenomic data as well as T-cell receptor profiling can now be simultaneously measured and compared between responders and nonresponders to ICI. Spatial sequencing and imaging platforms have further expanded the dimensionality of existing technologies. Rapid advancements in computation and data sharing strategies enable development of biologically interpretable machine learning models to integrate data from high-resolution, multi-omic platforms. These models catalyze the identification of resistance mechanisms and predictors of benefit in ICI-treated patients, providing scientific foundation for novel clinical trials. Moving forward, we propose a framework by which in silico screening, functional validation, and clinical trial biomarker assessment can be used for the advancement of combined immunotherapy strategies.

The interpretable machine learning model associated with metal mixtures to identify hypertension via EMR mining method.

There are limited data available regarding the connection between hypertension and heavy metal exposure. The authors intend to establish an interpretable machine learning (ML) model with high efficiency and robustness that identifies hypertension based on heavy metal exposure. Our datasets were obtained from the US National Health and Nutrition Examination Survey (NHANES, 2013-2020.3). The authors developed 5 ML models for hypertension identification by heavy metal exposure, and tested them by 10 discrimination characteristics. Further, the authors chose the optimally performing model after parameter adjustment by Genetic Algorithm (GA) for identification. Finally, in order to visualize the model's ability to make decisions, the authors used SHapley Additive exPlanation (SHAP) and Local Interpretable Model-Agnostic Explanations (LIME) algorithm to illustrate the features. The study included 19368 participants in total. A best-performing eXtreme Gradient Boosting (XGB) with GA for hypertension identification by 16 heavy metals was selected (AUC: 0.774; 95% CI: 0.772-0.776; accuracy: 87.7%). According to SHAP values, Barium (0.02), Cadmium (0.017), Lead (0.017), Antimony (0.008), Tin (0.007), Manganese (0.006), Thallium (0.004), Tungsten (0.004) in urine, and Lead (0.048), Mercury (0.035), Selenium (0.05), Manganese (0.007) in blood positively influenced the model, while Cadmium (-0.001) in urine negatively influenced the model. Study participants' hypertension associated with heavy metal exposure was identified by an efficient, robust, and interpretable GA-XGB model with SHAP and LIME. Barium, Cadmium, Lead, Antimony, Tin, Manganese, Thallium, Tungsten in urine, and Lead, Mercury, Selenium, Manganese in blood are positively correlated with hypertension, while Cadmium in blood is negatively correlated with hypertension.