Mass spectrometry imaging (MSI) has become a significant tool for measuring chemical species in biological tissues, where much of the impact of these platforms lies in their capability to report the spatial distribution of analytes for correlation to sample morphology. As a result, enhancement of spatial resolution has become a frontier of innovation in the field, and necessary developments are dependent on the ionization source. More particularly, laser-based imaging sources may require modifications to the optical train or alternative sampling techniques. These challenges are heightened for systems with infrared (IR) lasers, as their operating wavelength generates spot sizes that are inherently larger than their ultraviolet counterparts. Recently, the infrared matrix-assisted laser desorption electrospray ionization (IR-MALDESI) source has shown the utility of a diffractive optical element (DOE) to produce square ablation patterns, termed top-hat IR-MALDESI. If the DOE optic is combined with oversampling methods, smaller ablation volumes can be sampled to render higher spatial resolution imaging experiments. Further, this approach enables reproducible spot sizes and ablation volumes for better comparison between scans. Herein, we investigate the utility of oversampling with top-hat IR-MALDESI to enhance the spatial resolution of measured lipids localized within the head of sectioned zebrafish tissue. Four different spatial resolutions were evaluated for data quality (e.g., mass measurement accuracy, spectral accuracy) and quantity of annotations. Other experimental parameters to consider for high spatial resolution imaging are also discussed. Ultimately, 20 μm spatial resolution was achieved in this work and supports feasibility for use in future IR-MALDESI studies.

In contemporary society, depression has emerged as a prominent mental disorder that exhibits exponential growth and exerts a substantial influence on premature mortality. Although numerous research applied machine learning methods to forecast signs of depression. Nevertheless, only a limited number of research have taken into account the severity level as a multiclass variable. Besides, maintaining the equality of data distribution among all the classes rarely happens in practical communities. So, the inevitable class imbalance for multiple variables is considered a substantial challenge in this domain. Furthermore, this research emphasizes the significance of addressing class imbalance issues in the context of multiple classes. We introduced a new approach Feature group partitioning (FGP) in the data preprocessing phase which effectively reduces the dimensionality of features to a minimum. This study utilized synthetic oversampling techniques, specifically Synthetic Minority Over-sampling Technique (SMOTE) and Adaptive Synthetic (ADASYN), for class balancing. The dataset used in this research was collected from university students by administering the Burn Depression Checklist (BDC). For methodological modifications, we implemented heterogeneous ensemble learning stacking, homogeneous ensemble bagging, and five distinct supervised machine learning algorithms. The issue of overfitting was mitigated by evaluating the accuracy of the training, validation, and testing datasets. To justify the effectiveness of the prediction models, balanced accuracy, sensitivity, specificity, precision, and f1-score indices are used. Overall, comprehensive analysis demonstrates the discrimination between the Conventional Depression Screening (CDS) and FGP approach. In summary, the results show that the stacking classifier for FGP with SMOTE approach yields the highest balanced accuracy, with a rate of 92.81%. The empirical evidence has demonstrated that the FGP approach, when combined with the SMOTE, able to produce better performance in predicting the severity of depression. Most importantly the optimization of the training time of the FGP approach for all of the classifiers is a significant achievement of this research.

Machine learning models are revolutionizing our approaches to discovering and designing bioactive peptides. These models often need protein structure awareness, as they heavily rely on sequential data. The models excel at identifying sequences of a particular biological nature or activity, but they frequently fail to comprehend their intricate mechanism(s) of action. To solve two problems at once, we studied the mechanisms of action and structural landscape of antimicrobial peptides as (i) membrane-disrupting peptides, (ii) membrane-penetrating peptides, and (iii) protein-binding peptides. By analyzing critical features such as dipeptides and physicochemical descriptors, we developed models with high accuracy (86-88%) in predicting these categories. However, our initial models (1.0 and 2.0) exhibited a bias towards α-helical and coiled structures, influencing predictions. To address this structural bias, we implemented subset selection and data reduction strategies. The former gave three structure-specific models for peptides likely to fold into α-helices (models 1.1 and 2.1), coils (1.3 and 2.3), or mixed structures (1.4 and 2.4). The latter depleted over-represented structures, leading to structure-agnostic predictors 1.5 and 2.5. Additionally, our research highlights the sensitivity of important features to different structure classes across models.

BACKGROUND: Bronchopulmonary dysplasia-associated pulmonary hypertension (BPD-PH) remains a devastating clinical complication seriously affecting the therapeutic outcome of preterm infants. Hence, early prevention and timely diagnosis prior to pathological change is the key to reducing morbidity and improving prognosis. Our primary objective is to utilize machine learning techniques to build predictive models that could accurately identify BPD infants at risk of developing PH.
METHODS: The data utilized in this study were collected from neonatology departments of four tertiary-level hospitals in China. To address the issue of imbalanced data, oversampling algorithms synthetic minority over-sampling technique (SMOTE) was applied to improve the model.
RESULTS: Seven hundred sixty one clinical records were collected in our study. Following data pre-processing and feature selection, 5 of the 46 features were used to build models, including duration of invasive respiratory support (day), the severity of BPD, ventilator-associated pneumonia, pulmonary hemorrhage, and early-onset PH. Four machine learning models were applied to predictive learning, and after comprehensive selection a model was ultimately selected. The model achieved 93.8% sensitivity, 85.0% accuracy, and 0.933 AUC. A score of the logistic regression formula greater than 0 was identified as a warning sign of BPD-PH.
CONCLUSIONS: We comprehensively compared different machine learning models and ultimately obtained a good prognosis model which was sufficient to support pediatric clinicians to make early diagnosis and formulate a better treatment plan for pediatric patients with BPD-PH.

The Coronavirus Disease (COVID-19) was declared a pandemic disease by the World Health Organization (WHO), and it has not ended so far. Since the infection rate of the COVID-19 increases, the computational approach is needed to predict patients infected with COVID-19 in order to speed up the diagnosis time and minimize human error compared to conventional diagnoses. However, the number of negative data that is higher than positive data can result in a data imbalance situation that affects the classification performance, resulting in a bias in the model evaluation results. This study proposes a new oversampling technique, i.e., TRIM-SBR, to generate the minor class data for diagnosing patients infected with COVID-19. It is still challenging to develop the oversampling technique due to the data\'s generalization issue. The proposed method is based on pruning by looking for specific minority areas while retaining data generalization, resulting in minority data seeds that serve as benchmarks in creating new synthesized data using bootstrap resampling techniques. Accuracy, Specificity, Sensitivity, F-measure, and AUC are used to evaluate classifier performance in data imbalance cases. The results show that the TRIM-SBR method provides the best performance compared to other oversampling techniques.

In order to improve the accuracy of transformer fault diagnosis and improve the influence of unbalanced samples on the low accuracy of model identification caused by insufficient model training, this paper proposes a transformer fault diagnosis method based on SMOTE and NGO-GBDT. Firstly, the Synthetic Minority Over-sampling Technique (SMOTE) was used to expand the minority samples. Secondly, the non-coding ratio method was used to construct multi-dimensional feature parameters, and the Light Gradient Boosting Machine (LightGBM) feature optimization strategy was introduced to screen the optimal feature subset. Finally, Northern Goshawk Optimization (NGO) algorithm was used to optimize the parameters of Gradient Boosting Decision Tree (GBDT), and then the transformer fault diagnosis was realized. The results show that the proposed method can reduce the misjudgment of minority samples. Compared with other integrated models, the proposed method has high fault identification accuracy, low misjudgment rate and stable performance.

Class imbalance problem (CIP) in a dataset is a major challenge that significantly affects the performance of Machine Learning (ML) models resulting in biased predictions. Numerous techniques have been proposed to address CIP, including, but not limited to, Oversampling, Undersampling, and cost-sensitive approaches. Due to its ability to generate synthetic data, oversampling techniques such as the Synthetic Minority Oversampling Technique (SMOTE) are the most widely used methodology by researchers. However, one of SMOTE\'s potential disadvantages is that newly created minor samples overlap with major samples. Therefore, the probability of ML models\' biased performance toward major classes increases. Generative adversarial network (GAN) has recently garnered much attention due to their ability to create real samples. However, GAN is hard to train even though it has much potential. Considering these opportunities, this work proposes two novel techniques: GAN-based Oversampling (GBO) and Support Vector Machine-SMOTE-GAN (SSG) to overcome the limitations of the existing approaches. The preliminary results show that SSG and GBO performed better on the nine imbalanced benchmark datasets than several existing SMOTE-based approaches. Additionally, it can be observed that the proposed SSG and GBO methods can accurately classify the minor class with more than 90% accuracy when tested with 20%, 30%, and 40% of the test data. The study also revealed that the minor sample generated by SSG demonstrates Gaussian distributions, which is often difficult to achieve using original SMOTE and SVM-SMOTE.

BACKGROUND: Genome-wide association studies have successfully identified genetic variants associated with human disease. Various statistical approaches based on penalized and machine learning methods have recently been proposed for disease prediction. In this study, we evaluated the performance of several such methods for predicting asthma using the Korean Chip (KORV1.1) from the Korean Genome and Epidemiology Study (KoGES).
RESULTS: First, single-nucleotide polymorphisms were selected via single-variant tests using logistic regression with the adjustment of several epidemiological factors. Next, we evaluated the following methods for disease prediction: ridge, least absolute shrinkage and selection operator, elastic net, smoothly clipped absolute deviation, support vector machine, random forest, boosting, bagging, naïve Bayes, and k-nearest neighbor. Finally, we compared their predictive performance based on the area under the curve of the receiver operating characteristic curves, precision, recall, F1-score, Cohen\'s Kappa, balanced accuracy, error rate, Matthews correlation coefficient, and area under the precision-recall curve. Additionally, three oversampling algorithms are used to deal with imbalance problems.
CONCLUSIONS: Our results show that penalized methods exhibit better predictive performance for asthma than that achieved via machine learning methods. On the other hand, in the oversampling study, randomforest and boosting methods overall showed better prediction performance than penalized methods.

Histone deacetylase 8 (HDAC8) is a zinc-dependent HDAC that catalyzes the deacetylation of nonhistone proteins. It is involved in cancer development and HDAC8 inhibitors are promising candidates as anticancer agents. However, most reported HDAC8 inhibitors contain a hydroxamic acid moiety, which often causes mutagenicity. Therefore, we used machine learning for drug screening and attempted to identify non-hydroxamic acids as HDAC8 inhibitors. In this study, we established a prediction model based on the random forest (RF) algorithm for screening HDAC8 inhibitors because it exhibited the best predictive accuracy in the training dataset, including data generated by the synthetic minority over-sampling technique (SMOTE). Using the trained RF-SMOTE model, we screened the Osaka University library for compounds and selected 50 virtual hits. However, the 50 hits in the first screening did not show HDAC8-inhibitory activity. In the second screening, using the RF-SMOTE model, which was established by retraining the dataset including 50 inactive compounds, we identified non-hydroxamic acid 12 as an HDAC8 inhibitor with an IC50 of 842 nM. Interestingly, its IC50 values for HDAC1 and HDAC3-inhibitory activity were 38 and 12 µM, respectively, showing that compound 12 has high HDAC8 selectivity. Using machine learning, we expanded the chemical space for HDAC8 inhibitors and identified non-hydroxamic acid 12 as a novel HDAC8 selective inhibitor.

Data imbalance is a challenging problem in classification tasks, and when combined with class overlapping, it further deteriorates classification performance. However, existing studies have rarely addressed both issues simultaneously. In this article, we propose a novel quantum-based oversampling method (QOSM) to effectively tackle data imbalance and class overlapping, thereby improving classification performance. QOSM utilizes the quantum potential theory to calculate the potential energy of each sample and selects the sample with the lowest potential as the center of each cover generated by a constructive covering algorithm. This approach optimizes cover center selection and better captures the distribution of the original samples, particularly in the overlapping regions. In addition, oversampling is performed on the samples of the minority class covers to mitigate the imbalance ratio (IR). We evaluated QOSM using three traditional classifiers (support vector machines [SVM], k-nearest neighbor [KNN], and naive Bayes [NB] classifier) on 10 publicly available KEEL data sets characterized by high IRs and varying degrees of overlap. Experimental results demonstrate that QOSM significantly improves classification accuracy compared to approaches that do not address class imbalance and overlapping. Moreover, QOSM consistently outperforms existing oversampling methods tested. With its compatibility with different classifiers, QOSM exhibits promising potential to improve the classification performance of highly imbalanced and overlapped data.