Quantitative predictions of protein and total flavonoids content in Tartary and common buckwheat using near-infrared spectroscopy and chemometrics.

A rapid method was developed for determining the total flavonoid and protein content in Tartary buckwheat by employing near-infrared spectroscopy (NIRS) and various machine learning algorithms, including partial least squares regression (PLSR), support vector regression (SVR), and backpropagation neural network (BPNN). The RAW-SPA-CV-SVR model exhibited superior predictive accuracy for both Tartary and common buckwheat, with a high coefficient of determination (R2p = 0.9811) and a root mean squared error of prediction (RMSEP = 0.1071) for flavonoids, outperforming both PLSR and BPNN models. Additionally, the MMN-SPA-PSO-SVR model demonstrated exceptional performance in predicting protein content (R2p = 0.9247, RMSEP = 0.3906), enhancing the effectiveness of the MMN preprocessing technique for preserving the original data distribution. These findings indicate that the proposed methodology could efficiently assess buckwheat adulteration analysis. It can also provide new insights for the development of a promising method for quantifying food adulteration and controlling food quality.

AI-Based Prediction of Ultrasonic Vibration-Assisted Milling Performance.

The current study aims to evaluate the performance of the ultrasonic vibration-assisted milling (USVAM) process when machining two different materials with high deviations in mechanical properties, specifically 7075 aluminium alloy and Ti-6Al-4V titanium alloy. Additionally, this study seeks to develop an AI-based model to predict the process performance based on experimental data for the different workpiece characteristics. In this regard, an ultrasonic vibratory setup was designed to provide vibration oscillations at 28 kHz frequency and 8 µm amplitude in the cutting feed direction for the two characterised materials of 7075 aluminium alloy (150 BHN) and Ti-6Al-4V titanium alloy (350 BHN) workpieces. A series of slotting experiments were conducted using both conventional milling (CM) and USVAM techniques. The axial cutting force and machined slot surface roughness were evaluated for each method. Subsequently, Support Vector Regression (SVR) and artificial neural network (ANN) models were built, tested and compared. AI-based models were developed to analyse the experimental results and predict the process performance for both workpieces. The experiments demonstrated a significant reduction in cutting force by up to 30% and an improvement in surface roughness by approximately four times when using USVAM compared to CM for both materials. Validated by the experimental findings, the ANN model accurately and better predicted the performance metrics with RMSE = 0.11 µm and 0.12 N for Al surface roughness and cutting force. Regarding Ti, surface roughness and cutting force were predicted with RMSE of 0.12 µm and 0.14 N, respectively. The results indicate that USVAM significantly enhances milling performance in terms of a reduced cutting force and improved surface roughness for both 7075 aluminium alloy and Ti-6Al-4V titanium alloy. The ANN model proved to be an effective tool for predicting the outcomes of the USVAM process, offering valuable insights for optimising milling operations across different materials.

Prediction of anhedonia in patients with first-episode schizophrenia using a Wavelet-ALFF-based Support vector regression model.

Anhedonia is one of the core features of the negative symptoms of schizophrenia and can be extremely burdensome. Our study applied resting-state functional magnetic resonance imaging (fMRI)-based support vector regression (SVR) to predict anhedonia in patients with first-episode schizophrenia (FES) and analysed the correlation between the wavelet-based amplitude low-frequency fluctuation (wavelet-ALFF) of the main brain region and anhedonia. We recruited 31 patients with FES and 33 healthy controls (HCs) from the Affiliated Brain Hospital of Guangzhou Medical University. All subjects completed the Temporal Experience of Pleasure Scale (TEPS) and received resting-state fMRI (rs-fMRI). We used the wavelet-ALFF method and SVR to analyse the data. Patients with FES had lower consummatory pleasure scores than healthy subjects (t = -2.71, P<0.01). FES displays variable wavelet-ALFF in a wide range of cerebral cortices (P<0.05, GFR corrected). The SVR analysis showed that wavelet-ALFF, based primarily on the right putamen (r = 0.40, P<0.05) and right superior occipital gyrus (r = -0.39, P<0.05), was effective in predicting consummatory pleasure scores with an accuracy of 56.43 %. Our study shows that abnormal spontaneous neural activity in FES may be related to the state of consummatory anhedonia in FES. Wavelet-ALFF changes in the right putamen and superior occipital gyrus may be a biological feature of FES with anhedonia and could serve as a potential biological marker of FES with anhedonia.

Inverse design of chemoenzymatic epoxidation of soyabean oil through artificial intelligence-driven experimental approach.

This paper presents an inverse design methodology that utilizes artificial intelligence (AI)-driven experiments to optimize the chemoenzymatic epoxidation of soyabean oil using hydrogen peroxide and lipase (Novozym 435). First, experiments are conducted using a systematic 3-level, 5-factor Box-Behnken design to explore the effect of input parameters on oxirane oxygen content (OOC (%)). Based on these experiments, various AI models are trained, with the support vector regression (SVR) model being found to be the most accurate. SVR is then used as a fitness function in particle swarm optimization, and the suggested optimal conditions, upon experimental validation, resulted in a maximum OOC of 7.19 % (∼98.5 % relative conversion of oil to epoxy). The results demonstrate the superiority of the proposed approach over existing methods. This framework offers a general intensified process optimization strategy with minimal resource utilization that can be applied to any other process.

Prediction of protein content in paddy rice (Oryza sativa L.) combining near-infrared spectroscopy and deep-learning algorithm.

Rice is a staple crop in Asia, with more than 400 million tons consumed annually worldwide. The protein content of rice is a major determinant of its unique structural, physical, and nutritional properties. Chemical analysis, a traditional method for measuring rice's protein content, demands considerable manpower, time, and costs, including preprocessing such as removing the rice husk. Therefore, of the technology is needed to rapidly and nondestructively measure the protein content of paddy rice during harvest and storage stages. In this study, the nondestructive technique for predicting the protein content of rice with husks (paddy rice) was developed using near-infrared spectroscopy and deep learning techniques. The protein content prediction model based on partial least square regression, support vector regression, and deep neural network (DNN) were developed using the near-infrared spectrum in the range of 950 to 2200 nm. 1800 spectra of the paddy rice and 1200 spectra from the brown rice were obtained, and these were used for model development and performance evaluation of the developed model. Various spectral preprocessing techniques was applied. The DNN model showed the best results among three types of rice protein content prediction models. The optimal DNN model for paddy rice was the model with first-order derivative preprocessing and the accuracy was a coefficient of determination for prediction, Rp 2 = 0.972 and root mean squared error for prediction, RMSEP = 0.048%. The optimal DNN model for brown rice was the model applied first-order derivative preprocessing with Rp 2 = 0.987 and RMSEP = 0.033%. These results demonstrate the commercial feasibility of using near-infrared spectroscopy for the non-destructive prediction of protein content in both husked rice seeds and paddy rice.

Machine learning-based energy management and power forecasting in grid-connected microgrids with multiple distributed energy sources.

The growing integration of renewable energy sources into grid-connected microgrids has created new challenges in power generation forecasting and energy management. This paper explores the use of advanced machine learning algorithms, specifically Support Vector Regression (SVR), to enhance the efficiency and reliability of these systems. The proposed SVR algorithm leverages comprehensive historical energy production data, detailed weather patterns, and dynamic grid conditions to accurately forecast power generation. Our model demonstrated significantly lower error metrics compared to traditional linear regression models, achieving a Mean Squared Error of 2.002 for solar PV and 3.059 for wind power forecasting. The Mean Absolute Error was reduced to 0.547 for solar PV and 0.825 for wind scenarios, and the Root Mean Squared Error (RMSE) was 1.415 for solar PV and 1.749 for wind power, showcasing the model's superior accuracy. Enhanced predictive accuracy directly contributes to optimized resource allocation, enabling more precise control of energy generation schedules and reducing the reliance on external power sources. The application of our SVR model resulted in an 8.4% reduction in overall operating costs, highlighting its effectiveness in improving energy management efficiency. Furthermore, the system's ability to predict fluctuations in energy output allowed for adaptive real-time energy management, reducing grid stress and enhancing system stability. This approach led to a 10% improvement in the balance between supply and demand, a 15% reduction in peak load demand, and a 12% increase in the utilization of renewable energy sources. Our approach enhances grid stability by better balancing supply and demand, mitigating the variability and intermittency of renewable energy sources. These advancements promote a more sustainable integration of renewable energy into the microgrid, contributing to a cleaner, more resilient, and efficient energy infrastructure. The findings of this research provide valuable insights into the development of intelligent energy systems capable of adapting to changing conditions, paving the way for future innovations in energy management. Additionally, this work underscores the potential of machine learning to revolutionize energy management practices by providing more accurate, reliable, and cost-effective solutions for integrating renewable energy into existing grid infrastructures.

Acupuncture Modulation of Chronic Neuropathic Pain and Its Association With Brain Functional Properties.

Chronic neuropathic pain has been one of the prominent causes of disability, and acupuncture has shown promise in treatment. The present study aimed to characterize acupuncture modulation of chronic neuropathic pain and explore the related functional brain changes. Sixty chronic sciatica patients were divided into acupuncture- or sham acupuncture groups and received 10 sessions of treatment during 4 weeks. The visual analog scale for leg pain, oswestry disability index (ODI), and resting-state functional magnetic resonance images were assessed at baseline and after treatment. Then, fractional amplitudes of low-frequency fluctuations (fALFF) and support vector regression analyses were performed. Compared with sham acupuncture, acupuncture significantly improved symptoms, including visual analog scale for leg pain and ODI. In addition, acupuncture exhibited increased fALFF of the right superior parietal lobule (SPL) and right postcentral gyrus. Furthermore, the actual 4-week ODI values were positively correlated with the support vector regression-predicted values based on the right SPL fALFF and baseline clinical measurements. These results indicate that the spontaneous neural activity of the right SPL and right postcentral gyrus may be involved in the modulation of acupuncture in chronic neuropathic pain. In addition, the spontaneous neural activity of the right SPL might be used as the predictor of response to acupuncture therapy. PERSPECTIVE: This clinical neuroimaging study elucidated the neural basis of acupuncture in chronic sciatica. Neurological indicators and clinical measurements could be used as potential predictors of acupuncture response. This study combines neuroimaging and artificial intelligence techniques to highlight the potential of acupuncture for the treatment of chronic neuropathic pain. TRIAL REGISTRATION NUMBER: Chinese Clinical Trial Registry, ChiCTR2100044585, http://www.chictr.org.cn.

Modeling and predicting meat yield and growth performance using morphological features of narrow-clawed crayfish with machine learning techniques.

In recent studies, artificial intelligence and machine learning methods give higher accuracy than other prediction methods in large data sets with complex structures. Instead of statistical methods, artificial intelligence, and machine learning are used due to the difficulty of constructing mathematical models in multi-parameter and multivariate problems. In this study, predictions of length-weight relationships and meat productivity were generated by machine learning models using measurement data of male and female crayfish in the narrow-clawed crayfish population living in Apolyont Lake. The data set was created using the growth performance and morphometric characters from 1416 crayfish in different years to determine the length-weight relationship and length-meat yield. Statistical methods, artificial intelligence, and machine learning are used due to the difficulty of constructing mathematical models in multi-parameter and multivariate problems. The analysis results show that most models designed as an alternative to traditional estimation methods in future planning studies in sustainable fisheries, aquaculture, and natural sources management are valid for machine learning and artificial intelligence. Seven different machine learning algorithms were applied to the data set and the length-weight relationships and length-meat yields were evaluated for both male and female individuals. Support vector regression (SVR) has achieved the best prediction performance accuracy with 0.996 and 0.992 values for the length-weight of males and females, with 0.996 and 0.995 values for the length-meat yield of males and females. The results showed that the SVR outperforms the others for all scenarios regarding the accuracy, sensitivity, and specificity metrics.

Fast prediction of personalized abdominal organ doses from CT examinations by radiomics feature-based machine learning models.

The X-rays emitted during CT scans can increase solid cancer risks by damaging DNA, with the risk tied to patient-specific organ doses. This study aims to establish a new method to predict patient specific abdominal organ doses from CT examinations using minimized computational resources at a fast speed. The CT data of 247 abdominal patients were selected and exported to the auto-segmentation software named DeepViewer to generate abdominal regions of interest (ROIs). Radiomics feature were extracted based on the selected CT data and ROIs. Reference organ doses were obtained by GPU-based Monte Carlo simulations. The support vector regression (SVR) model was trained based on the radiomics features and reference organ doses to predict abdominal organ doses from CT examinations. The prediction performance of the SVR model was tested and verified by changing the abdominal patients of the train and test sets randomly. For the abdominal organs, the maximal difference between the reference and the predicted dose was less than 1 mGy. For the body and bowel, the organ doses were predicted with a percentage error of less than 5.2%, and the coefficient of determination (R2) reached up to 0.9. For the left kidney, right kidney, liver, and spinal cord, the mean absolute percentage error ranged from 5.1 to 8.9%, and the R2 values were more than 0.74. The SVR model could be trained to achieve accurate prediction of personalized abdominal organ doses in less than one second using a single CPU core.

Statistical and machine learning models for location-specific crop yield prediction using weather indices.

Crop yield prediction gains growing importance for all stakeholders in agriculture. Since the growth and development of crops are fully connected with many weather factors, it is inevitable to incorporate meteorological information into yield prediction mechanism. The changes in climate-yield relationship are more pronounced at a local level than across relatively large regions. Hence, district or sub-region-level modeling may be an appropriate approach. To obtain a location- and crop-specific model, different models with different functional forms have to be explored. This systematic review aims to discuss research papers related to statistical and machine-learning models commonly used to predict crop yield using weather factors. It was found that Artificial Neural Network (ANN) and Multiple Linear Regression were the most applied models. Support Vector Regression (SVR) model has a high success ratio as it performed well in most of the cases. The optimization options in ANN and SVR models allow us to tune models to specific patterns of association between weather conditions of a location and crop yield. ANN model can be trained using different activation functions with optimized learning rate and number of hidden layer neurons. Similarly, the SVR model can be trained with different kernel functions and various combinations of hyperparameters. Penalized regression models namely, LASSO and Elastic Net are better alternatives to simple linear regression. The nonlinear machine learning models namely, SVR and ANN were found to perform better in most of the cases which indicates there exists a nonlinear complex association between crop yield and weather factors.

A novel framework for crash frequency prediction: Geographic support vector regression based on agent-based activity models in Greater Melbourne.

The field of spatial analysis in traffic crash studies can often enhance predictive performance by addressing the inherent spatial dependence and heterogeneity in crash data. This research introduces the Geographical Support Vector Regression (GSVR) framework, which incorporates generated distance matrices, to assess spatial variations and evaluate the influence of a wide range of factors, including traffic, infrastructure, socio-demographic, travel demand, and land use, on the incidence of total and fatal-or-serious injury (FSI) crashes across Greater Melbourne's zones. Utilizing data from the Melbourne Activity-Based Model (MABM), the study examines 50 indicators related to peak hour traffic and various commuting modes, offering a detailed analysis of the multifaceted factors affecting road safety. The study shows that active transportation modes such as walking and cycling emerge as significant indicators, reflecting a disparity in safety that heightens the vulnerability of these road users. In contrast, car commuting, while a consistent factor in crash risks, has a comparatively lower impact, pointing to an inherent imbalance in the road environment. This could be interpreted as an unequal distribution of risk and safety measures among different types of road users, where the infrastructure and policies may not adequately address the needs and vulnerabilities of pedestrians and cyclists compared to those of car drivers. Public transportation generally offers safer travel, yet associated risks near train stations and tram stops in city center areas cannot be overlooked. Tram stops profoundly affect total crashes in these areas, while intersection counts more significantly impact FSI crashes in the broader metropolitan area. The study also uncovers the contrasting roles of land use mix in influencing FSI versus total crashes. The proposed framework presents an approach for dynamically extracting distance matrices of varying sizes tailored to the specific dataset, providing a fresh method to incorporate spatial impacts into the development of machine learning models. Additionally, the framework extends a feature selection technique to enhance machine learning models that typically lack comprehensive feature selection capabilities.

Development of a System for Predicting Hospitalization Time for Patients With Traumatic Brain Injury Based on Machine Learning Algorithms: User-Centered Design Case Study.

Background: Currently, the treatment and care of patients with traumatic brain injury (TBI) are intractable health problems worldwide and greatly increase the medical burden in society. However, machine learning-based algorithms and the use of a large amount of data accumulated in the clinic in the past can predict the hospitalization time of patients with brain injury in advance, so as to design a reasonable arrangement of resources and effectively reduce the medical burden of society. Especially in China, where medical resources are so tight, this method has important application value. Objective: We aimed to develop a system based on a machine learning model for predicting the length of hospitalization of patients with TBI, which is available to patients, nurses, and physicians. Methods: We collected information on 1128 patients who received treatment at the Neurosurgery Center of the Second Affiliated Hospital of Anhui Medical University from May 2017 to May 2022, and we trained and tested the machine learning model using 5 cross-validations to avoid overfitting; 28 types of independent variables were used as input variables in the machine learning model, and the length of hospitalization was used as the output variables. Once the models were trained, we obtained the error and goodness of fit (R2) of each machine learning model from the 5 rounds of cross-validation and compared them to select the best predictive model to be encapsulated in the developed system. In addition, we externally tested the models using clinical data related to patients treated at the First Affiliated Hospital of Anhui Medical University from June 2021 to February 2022. Results: Six machine learning models were built, including support vector regression machine, convolutional neural network, back propagation neural network, random forest, logistic regression, and multilayer perceptron. Among them, the support vector regression has the smallest error of 10.22% on the test set, the highest goodness of fit of 90.4%, and all performances are the best among the 6 models. In addition, we used external datasets to verify the experimental results of these 6 models in order to avoid experimental chance, and the support vector regression machine eventually performed the best in the external datasets. Therefore, we chose to encapsulate the support vector regression machine into our system for predicting the length of stay of patients with traumatic brain trauma. Finally, we made the developed system available to patients, nurses, and physicians, and the satisfaction questionnaire showed that patients, nurses, and physicians agreed that the system was effective in providing clinical decisions to help patients, nurses, and physicians. Conclusions: This study shows that the support vector regression machine model developed using machine learning methods can accurately predict the length of hospitalization of patients with TBI, and the developed prediction system has strong clinical use.

A Fast Survival Support Vector Regression Approach to Large Scale Credit Scoring via Safe Screening.

Survival models have found wider and wider applications in credit scoring recently due to their ability to estimate the dynamics of risk over time. In this research, we propose a Buckley-James safe sample screening support vector regression (BJS4VR) algorithm to model large-scale survival data by combing the Buckley-James transformation and support vector regression. Different from previous support vector regression survival models, censored samples here are imputed using a censoring unbiased Buckley-James estimator. Safe sample screening is then applied to discard samples that guaranteed to be non-active at the final optimal solution from the original data to improve efficiency. Experimental results on the large-scale real lending club loan data have shown that the proposed BJS4VR model outperforms existing popular survival models such as RSFM, CoxRidge and CoxBoost in terms of both prediction accuracy and time efficiency. Important variables highly correlated with credit risk are also identified with the proposed method.

Multi-kernel support vector regression with improved moth-flame optimization algorithm for software effort estimation.

In this paper, a novel Moth-Flame Optimization (MFO) algorithm, namely MFO algorithm enhanced by Multiple Improvement Strategies (MISMFO) is proposed for solving parameter optimization in Multi-Kernel Support Vector Regressor (MKSVR), and the MISMFO-MKSVR model is further employed to deal with the software effort estimation problems. In MISMFO, the logistic chaotic mapping is applied to increase initial population diversity, while the mutation and flame number phased reduction mechanisms are carried out to improve the search efficiency, as well the adaptive weight adjustment mechanism is used to accelerate convergence and balance exploration and exploitation. The MISMFO model is verified on fifteen benchmark functions and CEC 2020 test set. The results show that the MISMFO has advantages over other meta-heuristic algorithms and MFO variants in terms of convergence speed and accuracy. Additionally, the MISMFO-MKSVR model is tested by simulations on five software effort datasets and the results demonstrate that the proposed model has better performance in software effort estimation problem. The Matlab code of MISMFO can be found at https://github.com/loadstar1997/MISMFO .

Comparative Analysis of Machine Learning Models for Predicting the Mechanical Behavior of Bio-Based Cellular Composite Sandwich Structures.

The growing demand for sustainable materials has significantly increased interest in biocomposites, which are made from renewable raw materials and have excellent mechanical properties. The use of machine learning (ML) can improve our understanding of their mechanical behavior while saving costs and time. In this study, the mechanical behavior of innovative biocomposite sandwich structures under quasi-static out-of-plane compression was investigated using ML algorithms to analyze the effects of geometric variations on load-bearing capacities. A comprehensive dataset of experimental mechanical tests focusing on compression loading was employed, evaluating three ML models-generalized regression neural networks (GRNN), extreme learning machine (ELM), and support vector regression (SVR). Performance indicators such as R-squared (R2), mean absolute error (MAE), and root mean square error (RMSE) were used to compare the models. It was shown that the GRNN model with an RMSE of 0.0301, an MAE of 0.0177, and R2 of 0.9999 in the training dataset, and an RMSE of 0.0874, MAE of 0.0489, and R2 of 0.9993 in the testing set had a higher predictive accuracy. In contrast, the ELM model showed moderate performance, while the SVR model had the lowest accuracy with RMSE, MAE, and R2 values of 0.5769, 0.3782, and 0.9700 for training, and RMSE, MAE, and R2 values of 0.5980, 0.3976 and 0.9695 for testing, suggesting that it has limited effectiveness in predicting the mechanical behavior of the biocomposite structures. The nonlinear load-displacement behavior, including critical peaks and fluctuations, was effectively captured by the GRNN model for both the training and test datasets. The progressive improvement in model performance from SVR to ELM to GRNN was illustrated, highlighting the increasing complexity and capability of machine learning models in capturing detailed nonlinear relationships. The superior performance and generalization ability of the GRNN model were confirmed by the Taylor diagram and Williams plot, with the majority of testing samples falling within the applicability domain, indicating strong generalization to new, unseen data. The results demonstrate the potential of using advanced ML models to accurately predict the mechanical behavior of biocomposites, enabling more efficient and cost-effective development and optimization processes in the field of sustainable materials.

Prediction of Geometric Characteristics of Laser Cladding Layer Based on Least Squares Support Vector Regression and Crested Porcupine Optimization.

The morphology size of laser cladding is a crucial parameter that significantly impacts the quality and performance of the cladding layer. This study proposes a predictive model for the cladding morphology size based on the Least Squares Support Vector Regression (LSSVR) and the Crowned Porcupine Optimization (CPO) algorithm. Specifically, the proposed model takes three key parameters as inputs: laser power, scanning speed, and powder feeding rate, with the width and height of the cladding layer as outputs. To further enhance the predictive accuracy of the LSSVR model, a CPO-based optimization strategy is applied to adjust the penalty factor and kernel parameters. Consequently, the CPO-LSSVR model is established and evaluated against the LSSVR model and the Genetic Algorithm-optimized Backpropagation Neural Network (GA-BP) model in terms of relative error metrics. The experimental results demonstrate that the CPO-LSSVR model can achieve a significantly improved relative error of no more than 2.5%, indicating a substantial enhancement in predictive accuracy compared to other methods and showcasing its superior predictive performance. The high accuracy of the CPO-LSSVR model can effectively guide the selection of laser cladding process parameters and thereby enhance the quality and efficiency of the cladding process.

Unraveling glioblastoma diversity: Insights into methylation subtypes and spatial relationships.

Background: The purpose of this study was to elucidate the relationship between distinct brain regions and molecular subtypes in glioblastoma (GB), focusing on integrating modern statistical tools and molecular profiling to better understand the heterogeneity of Isocitrate Dehydrogenase wild-type (IDH-wt) gliomas. Methods: This retrospective study comprised 441 patients diagnosed with new IDH-wt glioma between 2009 and 2020 at Heidelberg University Hospital. The diagnostic process included preoperative magnetic resonance imaging and molecular characterization, encompassing IDH-status determination and subclassification, through DNA-methylation profiling. To discern and map distinct brain regions associated with specific methylation subtypes, a support-vector regression-based lesion-symptom mapping (SVR-LSM) was employed. Lesion maps were adjusted to 2 mm³ resolution. Significance was assessed with beta maps, using a threshold of P < .005, with 10 000 permutations and a cluster size minimum of 100 voxels. Results: Of 441 initially screened glioma patients, 423 (95.9%) met the inclusion criteria. Following DNA-methylation profiling, patients were classified into RTK II (40.7%), MES (33.8%), RTK I (18%), and other methylation subclasses (7.6%). Between molecular subtypes, there was no difference in tumor volume. Using SVR-LSM, distinct brain regions correlated with each subclass were identified: MES subtypes were associated with left-hemispheric regions involving the superior temporal gyrus and insula cortex, RTK I with right frontal regions, and RTK II with 3 clusters in the left hemisphere. Conclusions: This study linked molecular diversity and spatial features in glioblastomas using SVR-LSM. Future studies should validate these findings in larger, independent cohorts to confirm the observed patterns.

Machine learning models and performance dependency on 2D chemical descriptor space for retention time prediction of pharmaceuticals.

The predictive modeling of liquid chromatography methods can be an invaluable asset, potentially saving countless hours of labor while also reducing solvent consumption and waste. Tasks such as physicochemical screening and preliminary method screening systems where large amounts of chromatography data are collected from fast and routine operations are particularly well suited for both leveraging large datasets and benefiting from predictive models. Therefore, the generation of predictive models for retention time is an active area of development. However, for these predictive models to gain acceptance, researchers first must have confidence in model performance and the computational cost of building them should be minimal. In this study, a simple and cost-effective workflow for the development of machine learning models to predict retention time using only Molecular Operating Environment 2D descriptors as input for support vector regression is developed. Furthermore, we investigated the relative performance of models based on molecular descriptor space by utilizing uniform manifold approximation and projection and clustering with Gaussian mixture models to identify chemically distinct clusters. Results outlined herein demonstrate that local models trained on clusters in chemical space perform equivalently when compared to models trained on all data. Through 10-fold cross-validation on a comprehensive set containing 67,950 of our company's proprietary analytes, these models achieved coefficients of determination of 0.84 and 3 % error in terms of retention time. This promising statistical significance is found to translate from cross-validation to prospective prediction on an external test set of pharmaceutically relevant analytes. The observed equivalency of global and local modeling of large datasets is retained with METLIN's SMRT dataset, thereby confirming the wider applicability of the developed machine learning workflows for global models.

Optimization of mid-infrared noninvasive blood-glucose prediction model by support vector regression coupled with different spectral features.

Mid-infrared spectral analysis of glucose in subcutaneous interstitial fluid has been widely employed as a noninvasive alternative to the standard blood-glucose detection requiring blood-sampling via skin-puncturing, but improving the confidence level of such a replacement remains highly desirable. Here, we show that with an innovative metric of attributes in measurements and data-management, a high accuracy in correlating the test results of our improved spectral analysis to those of the standard detection is accomplished. First, our comparative laser speckle contrast imaging of subcutaneous interstitial fluid in fingertips, thenar and hypothenar reveal that spectral measurements from hypothenar, with an attenuated total reflection Fourier transform infrared spectrometer, give much stronger signals than the stereotype measurements from fingertips. Second, we demonstrate that discriminative selection of the spectral locations and ranges, to minimize spectral interference and maximize signal-to-noise, are critically important. The optimal band is pinned at that between 1000 ± 3 cm-1 and1040 ± 3 cm-1. Third, we propose an individual exclusive prediction model by adopting the support vector regression analysis of the spectral data from four subjects. The average predicted coefficient of determination, root mean square error and mean absolute error of four subjects are 0.97, 0.21 mmol/L, 0.17 mmol/L, respectively, and the average probability of being in Zone A of the Clark error grid is 100.00 %. Additionally, we demonstrate with the Bland and Altman plot that our proposed model has the highest consistency with portable blood glucose meter detection method.

Towards greener futures: SVR-based CO2 prediction model boosted by SCMSSA algorithm.

This research presents the utilization of an enhanced Sine cosine perturbation with Chaotic perturbation and Mirror imaging strategy-based Salp Swarm Algorithm (SCMSSA), which incorporates three improvement mechanisms, to enhance the convergence accuracy and speed of the optimization algorithm. The study assesses the SCMSSA algorithm's performance against other optimization algorithms using six test functions to show the efficacy of the enhancement strategies. Furthermore, its efficacy in improving Support Vector Regression (SVR) models for CO2 prediction is assessed. The results reveal that the SVR-SCMSSA hybrid model surpasses other hybrid models and standard SVR in terms of training and prediction accuracy by obtaining 95 % accuracy. Its swift convergence, precision, and resistance to local optima position make it an excellent choice for addressing complex problems such as CO2 prediction, with critical implications for sustainability efforts. Moreover, feature importance analysis by SVR-SCMSSA offers valuable insights into the key contributors to CO2 prediction in the dataset, emphasizing the significance and impact of factors such as fossil fuel, Biomass, and Wood as major contributors to CO2 emission. The research suggests the adoption of the SVR-SCMSSA hybrid model for more accurate and reliable CO2 prediction to researchers and policymakers, which is essential for environmental sustainability and climate change mitigation.