Enhancing flood mapping through ensemble machine learning in the Gamasyab watershed, Western Iran.

Floods are among the natural hazards that have seen a rapid increase in frequency in recent decades. The damage caused by floods, including human and financial losses, poses a serious threat to human life. This study evaluates two machine learning (ML) techniques for flood susceptibility mapping (FSM) in the Gamasyab watershed in Iran. We utilized random forest (RF), support vector machine (SVM), ensemble models, and a geographic information system (GIS) to predict FSM. The application of these models involved 10 effective factors in flooding, as well as 82 flood locations integrated into the GIS. The SVM and RF models were trained and tested, followed by the implementation of resampling techniques (RT) using bootstrap and subsampling methods in three repetitions. The results highlighted the importance of elevation, slope, and precipitation as primary factors influencing flood occurrence. Additionally, the ensemble model outperformed both the RF and SVM models, achieving an area under the curve (AUC) of 0.9, a correlation coefficient (COR) of 0.79, a true skill statistic (TSS) of 0.83, and a standard deviation (SD) of 0.71 in the test phase. The tested models were adapted to available input data to map the FSM across the study watershed. These findings underscore the potential of integrating an ensemble model with GIS as an effective tool for flood susceptibility mapping.

Comparison between Three Radiomics Models and Clinical Nomograms for Prediction of Lymph Node Involvement in PCa Patients Combining Clinical and Radiomic Features.

PURPOSE: We aim to compare the performance of three different radiomics models (logistic regression (LR), random forest (RF), and support vector machine (SVM)) and clinical nomograms (Briganti, MSKCC, Yale, and Roach) for predicting lymph node involvement (LNI) in prostate cancer (PCa) patients. MATERIALS AND METHODS: The retrospective study includes 95 patients who underwent mp-MRI and radical prostatectomy for PCa with pelvic lymphadenectomy. Imaging data (intensity in T2, DWI, ADC, and PIRADS), clinical data (age and pre-MRI PSA), histological data (Gleason score, TNM staging, histological type, capsule invasion, seminal vesicle invasion, and neurovascular bundle involvement), and clinical nomograms (Yale, Roach, MSKCC, and Briganti) were collected for each patient. Manual segmentation of the index lesions was performed for each patient using an open-source program (3D SLICER). Radiomic features were extracted for each segmentation using the Pyradiomics library for each sequence (T2, DWI, and ADC). The features were then selected and used to train and test three different radiomics models (LR, RF, and SVM) independently using ChatGPT software (v 4o). The coefficient value of each feature was calculated (significant value for coefficient ≥ ±0.5). The predictive performance of the radiomics models and clinical nomograms was assessed using accuracy and area under the curve (AUC) (significant value for p ≤ 0.05). Thus, the diagnostic accuracy between the radiomics and clinical models were compared. RESULTS: This study identified 343 features per patient (330 radiomics features and 13 clinical features). The most significant features were T2_nodulofirstordervariance and T2_nodulofirstorderkurtosis. The highest predictive performance was achieved by the RF model with DWI (accuracy 86%, AUC 0.89) and ADC (accuracy 89%, AUC 0.67). Clinical nomograms demonstrated satisfactory but lower predictive performance compared to the RF model in the DWI sequences. CONCLUSIONS: Among the prediction models developed using integrated data (radiomics and semantics), RF shows slightly higher diagnostic accuracy in terms of AUC compared to clinical nomograms in PCa lymph node involvement prediction.

Texture-based speciation of otitis media-related bacterial biofilms from optical coherence tomography images using supervised classification.

Otitis media (OM), a highly prevalent inflammatory middle-ear disease in children worldwide, is commonly caused by an infection, and can lead to antibiotic-resistant bacterial biofilms in recurrent/chronic OM cases. A biofilm related to OM typically contains one or multiple bacterial species. OCT has been used clinically to visualize the presence of bacterial biofilms in the middle ear. This study used OCT to compare microstructural image texture features from bacterial biofilms. The proposed method applied supervised machine-learning-based frameworks (SVM, random forest, and XGBoost) to classify multiple species bacterial biofilms from in vitro cultures and clinically-obtained in vivo images from human subjects. Our findings show that optimized SVM-RBF and XGBoost classifiers achieved more than 95% of AUC, detecting each biofilm class. These results demonstrate the potential for differentiating OM-causing bacterial biofilms through texture analysis of OCT images and a machine-learning framework, offering valuable insights for real-time in vivo characterization of ear infections.

Developing a Semi-Supervised Approach Using a PU-Learning-Based Data Augmentation Strategy for Multitarget Drug Discovery.

Multifactorial diseases demand therapeutics that can modulate multiple targets for enhanced safety and efficacy, yet the clinical approval of multitarget drugs remains rare. The integration of machine learning (ML) and deep learning (DL) in drug discovery has revolutionized virtual screening. This study investigates the synergy between ML/DL methodologies, molecular representations, and data augmentation strategies. Notably, we found that SVM can match or even surpass the performance of state-of-the-art DL methods. However, conventional data augmentation often involves a trade-off between the true positive rate and false positive rate. To address this, we introduce Negative-Augmented PU-bagging (NAPU-bagging) SVM, a novel semi-supervised learning framework. By leveraging ensemble SVM classifiers trained on resampled bags containing positive, negative, and unlabeled data, our approach is capable of managing false positive rates while maintaining high recall rates. We applied this method to the identification of multitarget-directed ligands (MTDLs), where high recall rates are critical for compiling a list of interaction candidate compounds. Case studies demonstrate that NAPU-bagging SVM can identify structurally novel MTDL hits for ALK-EGFR with favorable docking scores and binding modes, as well as pan-agonists for dopamine receptors. The NAPU-bagging SVM methodology should serve as a promising avenue to virtual screening, especially for the discovery of MTDLs.

Machine learning approaches to predict whether MEPs can be elicited via TMS.

BACKGROUND: Transcranial magnetic stimulation (TMS) is a valuable technique for assessing the function of the motor cortex and cortico-muscular pathways. TMS activates the motoneurons in the cortex, which after transmission along cortico-muscular pathways can be measured as motor-evoked potentials (MEPs). The position and orientation of the TMS coil and the intensity used to deliver a TMS pulse are considered central TMS setup parameters influencing the presence/absence of MEPs. NEW METHOD: We sought to predict the presence of MEPs from TMS setup parameters using machine learning. We trained different machine learners using either within-subject or between-subject designs. RESULTS: We obtained prediction accuracies of on average 77% and 65% with maxima up to up to 90% and 72% within and between subjects, respectively. Across the board, a bagging ensemble appeared to be the most suitable approach to predict the presence of MEPs. CONCLUSIONS: Although within a subject the prediction of MEPs via TMS setup parameter-based machine learning might be feasible, the limited accuracy between subjects suggests that the transfer of this approach to experimental or clinical research comes with significant challenges.

A m6A regulators-related classifier for prognosis and tumor microenvironment characterization in hepatocellular carcinoma.

Background: Increasing evidence have highlighted the biological significance of mRNA N6-methyladenosine (m6A) modification in regulating tumorigenicity and progression. However, the potential roles of m6A regulators in tumor microenvironment (TME) formation and immune cell infiltration in liver hepatocellular carcinoma (LIHC or HCC) requires further clarification. Method: RNA sequencing data were obtained from TCGA-LIHC databases and ICGC-LIRI-JP databases. Consensus clustering algorithm was used to identify m6A regulators cluster subtypes. Weighted gene co-expression network analysis (WGCNA), LASSO regression, Random Forest (RF), and Support Vector Machine-Recursive Feature Elimination (SVM-RFE) were applied to identify candidate biomarkers, and then a m6Arisk score model was constructed. The correlations of m6Arisk score with immunological characteristics (immunomodulators, cancer immunity cycles, tumor-infiltrating immune cells (TIICs), and immune checkpoints) were systematically evaluated. The effective performance of nomogram was evaluated using concordance index (C-index), calibration plots, decision curve analysis (DCA), and receiver operating characteristic curve (ROC). Results: Two distinct m6A modification patterns were identified based on 23 m6A regulators, which were correlated with different clinical outcomes and biological functions. Based on the constructed m6Arisk score model, HCC patients can be divided into two distinct risk score subgroups. Further analysis indicated that the m6Arisk score showed excellent prognostic performance. Patients with a high m6Arisk score was significantly associated with poorer clinical outcome, lower drug sensitivity, and higher immune infiltration. Moreover, we developed a nomogram model by incorporating the m6Arisk score and clinicopathological features. The application of the m6Arisk score for the prognostic stratification of HCC has good clinical applicability and clinical net benefit. Conclusion: Our findings reveal the crucial role of m6A modification patterns for predicting HCC TME status and prognosis, and highlight the good clinical applicability and net benefit of m6Arisk score in terms of prognosis, immunophenotype, and drug therapy in HCC patients.

Prediction of wheat SPAD using integrated multispectral and support vector machines.

Rapidly obtaining the chlorophyll content of crop leaves is of great significance for timely diagnosis of crop health and effective field management. Multispectral imagery obtained from unmanned aerial vehicles (UAV) is being used to remotely sense the SPAD (Soil and Plant Analyzer Development) values of wheat crops. However, existing research has not yet fully considered the impact of different growth stages and crop populations on the accuracy of SPAD estimation. In this study, 300 materials from winter wheat natural populations in Xinjiang, collected between 2020 to 2022, were analyzed. UAV multispectral images were obtained in the experimental area, and vegetation indices were extracted to analyze the correlation between the selected vegetation indices and SPAD values. The input variables for the model were screened, and a support vector machine (SVM) model was constructed to estimate SPAD values during the heading, flowering, and filling stages under different water stresses. The aim was to provide a method for the rapid acquisition of winter wheat SPAD values. The results showed that the SPAD values under normal irrigation were higher than those under water restriction. Multiple vegetation indices were significantly correlated with SPAD values. In the prediction model construction of SPAD, the different models had high estimation accuracy under both normal irrigation and water limitation treatments, with correlation coefficients of predicted and measured values under normal irrigation in different environments the value of r from 0.59 to 0.81 and RMSE from 2.15 to 11.64, compared to RE from 0.10% to 1.00%; and under drought stress in different environments, correlation coefficients of predicted and measured values of r was 0.69-0.79, RMSE was 2.30-12.94, and RE was 0.10%-1.30%. This study demonstrated that the optimal combination of feature selection methods and machine learning algorithms can lead to a more accurate estimation of winter wheat SPAD values. In summary, the SVM model based on UAV multispectral images can rapidly and accurately estimate winter wheat SPAD value.

TO-LAB model: Real time Touchless Lung Abnormality detection model using USRP based machine learning algorithm.

BACKGROUND: Due to the increasing prevalence of respiratory diseases and the importance of early diagnosis. The need for non-invasive and touchless medical diagnostic solutions has become increasingly crucial in modern healthcare to detect lung abnormalities. OBJECTIVE: Existing methods for lung abnormality detection often rely on invasive and time-consuming procedures limiting their effectiveness in real-time diagnosis. This work introduces a novel Touchless Lung Abnormality (TO-LAB) detection model utilizing universal software radio peripherals (USRP) and machine learning algorithms. METHODS: The TO-LAB model integrates a blood pressure meter and an RGB-D depth-sensing camera to gather individual data without physical contact. Heart rate (HR) is analyzed through image conversion to IPPG signals, while blood pressure (BP) is obtained via analog conversion from the blood pressure meter. This touchless imaging setup facilitates the extraction of essential signal features crucial for respiratory pattern analysis. Advanced computer vision algorithms like Mel-frequency cepstral coefficients (MFCC) and Principal Component Analysis (PCA) process the acquired data to focus on breathing abnormalities. These features are then combined and inputted into a machine learning-based Multi-class SVM for breathing activity analysis. The Multi-class SVM categorizes breathing abnormalities as normal, shallow, or elevated based on the fused features. The efficiency of this TO-LAB model is evaluated with the simulated and real-time data. RESULTS: According to the findings, the proposed TO-LAB model attains the maximum accuracy of 96.15% for real time data; however, the accuracy increases to 99.54% for simulated data for the efficient classification of breathing abnormalities. CONCLUSION: From this analysis, our model attains better results in simulated data but it declines the accuracy while processing with real-time data. Moreover, this work has a significant medical impact since it presents a solution to the problem of gathering enough data during the epidemic to create a realistic model with a large dataset.

Automated sentiment analysis of visually impaired students' audio feedback in virtual learning environments.

This research introduces an innovative intelligent model developed for predicting and analyzing sentiment responses regarding audio feedback from students with visual impairments in a virtual learning environment. Sentiment is divided into five types: high positive, positive, neutral, negative, and high negative. The model sources data from post-COVID-19 outbreak educational platforms (Microsoft Teams) and offers automated evaluation and visualization of audio feedback, which enhances students' performances. It also offers better insight into the sentiment scenarios of e-learning visually impaired students to educators. The sentiment responses from the assessment to point out deficiencies in computer literacy and forecast performance were pretty successful with the support vector machine (SVM) and artificial neural network (ANN) algorithms. The model performed well in predicting student performance using ANN algorithms on structured and unstructured data, especially by the 9th week against unstructured data only. In general, the research findings provide an inclusive policy implication that ought to be followed to provide education to students with a visual impairment and the role of technology in enhancing the learning experience for these students.

Enhancing autonomous vehicle navigation using SVM-based multi-target detection with photonic radar in complex traffic scenarios.

Efficient transportation systems are essential for the development of smart cities. Autonomous vehicles and Intelligent Transportation Systems (ITS) are crucial components of such systems, contributing to safe, reliable, and sustainable transportation. They can reduce traffic congestion, improve traffic flow, and enhance road safety, thereby making urban transportation more efficient and environmentally friendly. We present an innovative combination of photonic radar technology and Support Vector Machine classification, aimed at improving multi-target detection in complex traffic scenarios. Central to our approach is the Frequency-Modulated Continuous-Wave photonic radar, augmented with spatial multiplexing, enabling the identification of multiple targets in various environmental conditions, including challenging weather. Notably, our system achieves an impressive range resolution of 7 cm, even under adverse weather conditions, utilizing an operating bandwidth of 4 GHz. This feature is particularly crucial for precise detection and classification in dynamic traffic environments. The radar system's low power requirement and compact design enhance its suitability for deployment in autonomous vehicles. Through comprehensive numerical simulations, our system demonstrated its capability to accurately detect targets at varying distances and movement states, achieving classification accuracies of 75% for stationary and 33% for moving targets. This research substantially contributes to ITS by offering a sophisticated solution for obstacle detection and classification, thereby improving the safety and efficiency of autonomous vehicles navigating through urban environments.

Aberrant Neurovascular Coupling in Diabetic Retinopathy Using Arterial Spin Labeling (ASL) and Functional Magnetic Resonance Imaging (fMRI) methods.

Background: Previous imaging studies have demonstrated that diabetic retinopathy (DR) is linked to structural and functional abnormalities in the brain. However, the extent to which DR patients exhibit abnormal neurovascular coupling remains largely unknown. Methods: Thirty-one patients with DR and 31 sex- and age-matched healthy controls underwent resting-state functional magnetic resonance imaging (rs-fMRI) to calculate functional connectivity strength (FCS) and arterial spin-labeling imaging (ASL) to calculate cerebral blood flow (CBF). The study compared CBF-FCS coupling across the entire grey matter and CBF/FCS ratios (representing blood supply per unit of connectivity strength) per voxel between the two groups. Additionally, a support vector machine (SVM) method was employed to differentiate between diabetic retinopathy (DR) patients and healthy controls (HC). Results: In DRpatients compared to healthy controls, there was a reduction in CBF-FCS coupling across the entire grey matter. Specifically, DR patients exhibited elevated CBF/FCS ratios primarily in the primary visual cortex, including the right calcarine fissure and surrounding cortex. On the other hand, reduced CBF/FCS ratios were mainly observed in premotor and supplementary motor areas, including the left middle frontal gyrus. Conclusion: An elevated CBF/FCS ratio suggests that patients with DR may have a reduced volume of gray matter in the brain. A decrease in its ratio indicates a decrease in regional CBF in patients with DR. These findings suggest that neurovascular decoupling in the visual cortex, as well as in the supplementary motor and frontal gyrus, may represent a neuropathological mechanism in diabetic retinopathy.

Non-smooth optimization algorithm to solve the LINEX soft support vector machine.

The Support Vector Machine (SVM) is a cornerstone of machine learning algorithms. This paper proposes a novel cost-sensitive model to address the challenges of class-imbalanced datasets inherent to SVMs. Integrating soft-margin SVM with the asymmetric LINEX loss function, this approach effectively tackles issues in scenarios with noisy data or overlapping classes. The LINEX loss function, which resembles the hinge and square loss functions, facilitates efficient model training with reduced sample penalties. Despite the resulting model's nonsmooth nature due to a constraint inequality, optimization is achieved using a Primal-Dual method, capitalizing on the convexity of the optimization function. This method enhances the model's noise robustness while preserving its original form. Extensive experiments validate the model's effectiveness, showcasing its superiority over traditional methods. Statistical tests further corroborate these findings.

Machine learning-based prediction of construction and demolition waste generation in developing countries: a case study.

Data is needed for making informed decisions regarding managing waste in the time of construction and demolition phases of buildings. However, data availability is very limited in most developing countries in the area of waste generation. The objective of this study is to employ an artificial intelligence (AI)-based approach to develop a reliable model for forecasting monthly construction and demolition waste (C&DW) generation in the case study of Tehran, Iran. We have trained different prediction models using various AI algorithms, including multilayer perceptron neural network, radial basis function neural network, support vector machines, and adaptive neuro-fuzzy inference system (ANFIS). According to the findings, all employed AI algorithms demonstrated high prediction performance for C&DW forecasting models. The ANFIS model, with R2 = 0.96 and RMSE = 0.04209, was identified as the model that better represented the observed values of C&DW generation. The better efficiency of the ANFIS model could be due to its effective enhancement of neural networks to model subjective variables based on fuzzy logic capabilities. The developed prediction model can be employed as an efficient tool for policy and decision-making for C&DW management by predicting waste quantities in the future.

Metaheuristic integrated machine learning classification of colon cancer using STFT LASSO and EHO feature extraction from microarray gene expressions.

The microarray gene expression data poses a tremendous challenge due to their curse of dimensionality problem. The sheer volume of features far surpasses available samples, leading to overfitting and reduced classification accuracy. Thus the dimensionality of microarray gene expression data must be reduced with efficient feature extraction methods to reduce the volume of data and extract meaningful information to enhance the classification accuracy and interpretability. In this research, we discover the uniqueness of applying STFT (Short Term Fourier Transform), LASSO (Least Absolute Shrinkage and Selection Operator), and EHO (Elephant Herding Optimisation) for extracting significant features from lung cancer and reducing the dimensionality of the microarray gene expression database. The classification of lung cancer is performed using the following classifiers: Gaussian Mixture Model (GMM), Particle Swarm Optimization (PSO) with GMM, Detrended Fluctuation Analysis (DFA), Naive Bayes classifier (NBC), Firefly with GMM, Support Vector Machine with Radial Basis Kernel (SVM-RBF) and Flower Pollination Optimization (FPO) with GMM. The EHO feature extraction with the FPO-GMM classifier attained the highest accuracy in the range of 96.77, with an F1 score of 97.5, MCC of 0.92 and Kappa of 0.92. The reported results underline the significance of utilizing STFT, LASSO, and EHO for feature extraction in reducing the dimensionality of microarray gene expression data. These methodologies also help in improved and early diagnosis of lung cancer with enhanced classification accuracy and interpretability.

ViT-PSO-SVM: Cervical Cancer Predication Based on Integrating Vision Transformer with Particle Swarm Optimization and Support Vector Machine.

Cervical cancer (CCa) is the fourth most prevalent and common cancer affecting women worldwide, with increasing incidence and mortality rates. Hence, early detection of CCa plays a crucial role in improving outcomes. Non-invasive imaging procedures with good diagnostic performance are desirable and have the potential to lessen the degree of intervention associated with the gold standard, biopsy. Recently, artificial intelligence-based diagnostic models such as Vision Transformers (ViT) have shown promising performance in image classification tasks, rivaling or surpassing traditional convolutional neural networks (CNNs). This paper studies the effect of applying a ViT to predict CCa using different image benchmark datasets. A newly developed approach (ViT-PSO-SVM) was presented for boosting the results of the ViT based on integrating the ViT with particle swarm optimization (PSO), and support vector machine (SVM). First, the proposed framework extracts features from the Vision Transformer. Then, PSO is used to reduce the complexity of extracted features and optimize feature representation. Finally, a softmax classification layer is replaced with an SVM classification model to precisely predict CCa. The models are evaluated using two benchmark cervical cell image datasets, namely SipakMed and Herlev, with different classification scenarios: two, three, and five classes. The proposed approach achieved 99.112% accuracy and 99.113% F1-score for SipakMed with two classes and achieved 97.778% accuracy and 97.805% F1-score for Herlev with two classes outperforming other Vision Transformers, CNN models, and pre-trained models. Finally, GradCAM is used as an explainable artificial intelligence (XAI) tool to visualize and understand the regions of a given image that are important for a model's prediction. The obtained experimental results demonstrate the feasibility and efficacy of the developed ViT-PSO-SVM approach and hold the promise of providing a robust, reliable, accurate, and non-invasive diagnostic tool that will lead to improved healthcare outcomes worldwide.

Prediction of arsenic concentration in groundwater of Chapainawabganj, Bangladesh: machine learning-based approach to spatial modeling.

Groundwater in northwestern parts of Bangladesh, mainly in the Chapainawabganj District, has been contaminated by arsenic. This research documents the geographical distribution of arsenic concentrations utilizing machine learning techniques. The study aims to enhance the accuracy of model predictions by precisely identifying occurrences of groundwater arsenic, enabling effective mitigation actions and yielding more beneficial results. The reductive dissolution of arsenic-rich iron oxides/hydroxides is identified as the primary mechanism responsible for the release of arsenic from sediment into groundwater. The study reveals that in the research region, alongside elevated arsenic concentrations, significant levels of sodium (Na), iron (Fe), manganese (Mn), and calcium (Ca) were present. Statistical analysis was employed for feature selection, identifying pH, electrical conductivity (EC), sulfate (SO4), nitrate (NO3), Fe, Mn, Na, K, Ca, Mg, bicarbonate (HCO3), phosphate (PO4), and As as features closely associated with arsenic mobilization. Subsequently, various machine learning models, including Naïve Bayes, Random Forest, Support Vector Machine, Decision Tree, and logistic regression, were employed. The models utilized normalized arsenic concentrations categorized as high concentration (HC) or low concentration (LC), along with physiochemical properties as features, to predict arsenic occurrences. Among all machine learning models, the logistic regression and support vector machine models demonstrated high performance based on accuracy and confusion matrix analysis. In this study, a spatial distribution prediction map was generated to identify arsenic-prone areas. The prediction map also displays that Baroghoria Union and Rajarampur region under Chapainawabganj municipality are high-risk areas and Maharajpur Union and Baliadanga Union are comparatively low-risk areas of the research area. This map will facilitate researchers and legislators in implementing mitigation strategies. Logistic regression (LR) and support vector machine (SVM) models will be utilized to monitor arsenic concentration values continuously.

Neural substrates of predicting anhedonia symptoms in major depressive disorder via connectome-based modeling.

MAIN PROBLEM: Anhedonia is a critical diagnostic symptom of major depressive disorder (MDD), being associated with poor prognosis. Understanding the neural mechanisms underlying anhedonia is of great significance for individuals with MDD, and it encourages the search for objective indicators that can reliably identify anhedonia. METHODS: A predictive model used connectome-based predictive modeling (CPM) for anhedonia symptoms was developed by utilizing pre-treatment functional connectivity (FC) data from 59 patients with MDD. Node-based FC analysis was employed to compare differences in FC patterns between melancholic and non-melancholic MDD patients. The support vector machines (SVM) method was then applied for classifying these two subtypes of MDD patients. RESULTS: CPM could successfully predict anhedonia symptoms in MDD patients (positive network: r = 0.4719, p < 0.0020, mean squared error = 23.5125, 5000 iterations). Compared to non-melancholic MDD patients, melancholic MDD patients showed decreased FC between the left cingulate gyrus and the right parahippocampus gyrus (p_bonferroni = 0.0303). This distinct FC pattern effectively discriminated between melancholic and non-melancholic MDD patients, achieving a sensitivity of 93.54%, specificity of 67.86%, and an overall accuracy of 81.36% using the SVM method. CONCLUSIONS: This study successfully established a network model for predicting anhedonia symptoms in MDD based on FC, as well as a classification model to differentiate between melancholic and non-melancholic MDD patients. These findings provide guidance for clinical treatment.

Interpretable machine learning for dermatological disease detection: Bridging the gap between accuracy and explainability.

Research on disease detection by leveraging machine learning techniques has been under significant focus. The use of machine learning techniques is important to detect critical diseases promptly and provide the appropriate treatment. Disease detection is a vital and sensitive task and while machine learning models may provide a robust solution, they can come across as complex and unintuitive. Therefore, it is important to gauge a better understanding of the predictions and trust the results. This paper takes up the crucial task of skin disease detection and introduces a hybrid machine learning model combining SVM and XGBoost for the detection task. The proposed model outperformed the existing machine learning models - Support Vector Machine (SVM), decision tree, and XGBoost with an accuracy of 99.26%. The increased accuracy is essential for detecting skin disease due to the similarity in the symptoms which make it challenging to differentiate between the different conditions. In order to foster trust and gain insights into the results we turn to the promising field of Explainable Artificial Intelligence (XAI). We explore two such frameworks for local as well as global explanations for these machine learning models namely, SHapley Additive exPlanations (SHAP) and Local Interpretable Model-agnostic Explanations (LIME).

Potential Shared Mitochondrial-Related Gene Signatures and Molecular Mechanisms Between Polycystic Ovary Syndrome (PCOS) and Major Depressive Disorder (MDD): Evidence from Transcriptome Data and Machine Learning.

Polycystic ovary syndrome (PCOS) is strongly associated with major depressive disorder (MDD), but the shared pathophysiological mechanisms between them are ambiguous, and the aim of this study was to explore the shared genetic features and associated pathways between these two disorders. MDD-related genes and mitochondrial function genes were downloaded from the GeneCards database. Weighted gene co-expression network analysis of Merge Cohort (GSE80432 and GSE34526) was performed to identify PCOS-related genes. Overlaps between PCOS-related genes, MDD-related genes, and mitochondrial function genes were defined as mitochondrial function-related shared genes. Functional enrichment analysis and protein-protein interaction (PPI) network analysis were performed on the shared genes. Functional genes were then identified using Last Absolute Shrinkage and Selection Operator Regression (LASSO), and a support vector machine (SVM-RFE) was constructed to measure the accuracy of the calculations. Finally, the results were tested using the whole blood datasets GSE54250 (for PCOS) and GSE98793 (for MDD) as external validation sets. A total of 498 PCOS-related genes, 5909 MDD-related genes, and 7232 mitochondrial function genes were acquired, and totally, 40 shared genes were obtained from the overlap of the above three. The shared mitochondrial function genes were enriched for biological processes mainly involving cholesterol biosynthetic process, lipid metabolic process, triglyceride biosynthetic process, response to drug phosphatidic acid biosynthetic process, and endoplasmic reticulum membrane. Based on LASSO regression and SVM-RFE model, NPAS2 and NTS were identified as characteristic genes shared by two disorders. According to two external validation sets for PCOS and MDD, NPAS2 was finally identified as a key shared gene. Our analysis identified a mitochondrial functional gene-NPAS2-as the most critical candidate for linking PCOS and MDD. The present findings may provide new insights into the diagnosis and treatment of PCOS and MDD comorbidities.

Accelerating NMR Shielding Calculations Through Machine Learning Methods: Application to Magnesium Sodium Silicate Glasses.

In this work, we have applied the Kernel Ridge Regression (KRR) method using a Least Square Support Vector Regression (LSSVR) approach for the prediction of the NMR isotropic magnetic shielding (σiso) of active nuclei (17O, 23Na, 25Mg, and 29Si) in a series of (Mg, Na) - silicate glasses. The Machine Learning (ML) algorithm has been trained by mapping the local environment of each atom described by the Smooth Overlap of Atomic Position (SOAP) descriptor with isotropic chemical shielding values computed with DFT using the Gauge-Included-Projector-Augmented-Wave (GIPAW) approach. The influence of different training datasets generated through molecular dynamics simulations at various temperatures and with different inter-atomic potentials has been tested and we demonstrate the importance of a wide exploration of the configurational space to enhance the transferability of the ML-regressor.  Finally, the trained ML-regressor has been used to simulate the 29Si MAS NMR spectra of systems containing up to 20000 atoms by averaging hundreds of configurations extracted from classical MD simulations to account for thermal vibrations. This ML approach is a powerful tool for the interpretation of NMR spectra using relatively large systems at a fraction of the computational time required by quantum mechanical calculations which are of high computational cost.