Predictions of chalcospinels with composition ABCX4 (X – S or Se)

2020 ◽  
pp. 5-18
Author(s):  
N. N. Kiselyova ◽  
◽  
V. A. Dudarev ◽  
V. V. Ryazanov ◽  
O. V. Sen’ko ◽  
...  
Keyword(s):  
Machine Learning ◽  
Crystal Lattice ◽  
Prediction Accuracy ◽  
Cross Validation ◽  
Chemical Elements ◽  
Optical Memory ◽  
Support Vector ◽  
Learning Methods ◽  
Linear Discriminant ◽  
Machine Learning Methods

New chalcospinels of the most common compositions were predicted: AIBIIICIVX4 (X — S or Se) and AIIBIIICIIIS4 (A, B, and C are various chemical elements). They are promising for the search for new materials for magneto-optical memory elements, sensors and anodes in sodium-ion batteries. The parameter “a” values of their crystal lattice are estimated. When predicting only the values of chemical elements properties were used. The calculations were carried out using machine learning programs that are part of the information-analytical system developed by the authors (various ensembles of algorithms of: the binary decision trees, the linear machine, the search for logical regularities of classes, the support vector machine, Fisher linear discriminant, the k-nearest neighbors, the learning a multilayer perceptron and a neural network), — for predicting chalcospinels not yet obtained, as well as an extensive family of regression methods, presented in the scikit-learn package for the Python language, and multilevel machine learning methods that were proposed by the authors — for estimation of the new chalcospinels lattice parameter value). The prediction accuracy of new chalcospinels according to the results of the cross-validation is not lower than 80%, and the prediction accuracy of the parameter of their crystal lattice (according to the results of calculating the mean absolute error (when cross-validation in the leave-one-out mode)) is ± 0.1 Å. The effectiveness of using multilevel machine learning methods to predict the physical properties of substances was shown.

scholarly journals Determination of the Geographical Origin of Coffee Beans Using Terahertz Spectroscopy Combined With Machine Learning Methods

2021 ◽  
Vol 8 ◽  
Author(s):  
Si Yang ◽  
Chenxi Li ◽  
Yang Mei ◽  
Wen Liu ◽  
Rong Liu ◽  
...  
Keyword(s):  
Machine Learning ◽  
Terahertz Spectroscopy ◽  
Geographic Origin ◽  
Principal Component ◽  
Support Vector ◽  
Thz Spectroscopy ◽  
Learning Methods ◽  
Linear Discriminant ◽  
Machine Learning Methods ◽  
Coffee Beans

Different geographical origins can lead to great variance in coffee quality, taste, and commercial value. Hence, controlling the authenticity of the origin of coffee beans is of great importance for producers and consumers worldwide. In this study, terahertz (THz) spectroscopy, combined with machine learning methods, was investigated as a fast and non-destructive method to classify the geographic origin of coffee beans, comparing it with the popular machine learning methods, including convolutional neural network (CNN), linear discriminant analysis (LDA), and support vector machine (SVM) to obtain the best model. The curse of dimensionality will cause some classification methods which are struggling to train effective models. Thus, principal component analysis (PCA) and genetic algorithm (GA) were applied for LDA and SVM to create a smaller set of features. The first nine principal components (PCs) with an accumulative contribution rate of 99.9% extracted by PCA and 21 variables selected by GA were the inputs of LDA and SVM models. The results demonstrate that the excellent classification (accuracy was 90% in a prediction set) could be achieved using a CNN method. The results also indicate variable selecting as an important step to create an accurate and robust discrimination model. The performances of LDA and SVM algorithms could be improved with spectral features extracted by PCA and GA. The GA-SVM has achieved 75% accuracy in a prediction set, while the SVM and PCA-SVM have achieved 50 and 65% accuracy, respectively. These results demonstrate that THz spectroscopy, together with machine learning methods, is an effective and satisfactory approach for classifying geographical origins of coffee beans, suggesting the techniques to tap the potential application of deep learning in the authenticity of agricultural products while expanding the application of THz spectroscopy.

scholarly journals Use of Machine Learning and Deep Learning to Predict the Outcomes of Major League Baseball Matches

2021 ◽  
Vol 11 (10) ◽  
pp. 4499
Author(s):  
Mei-Ling Huang ◽  
Yun-Zhi Li
Keyword(s):  
Neural Network ◽  
Machine Learning ◽  
Feature Selection ◽  
Deep Learning ◽  
Prediction Accuracy ◽  
Major League Baseball ◽  
Support Vector ◽  
Learning Methods ◽  
Machine Learning Methods ◽  
Major League

Major League Baseball (MLB) is the highest level of professional baseball in the world and accounts for some of the most popular international sporting events. Many scholars have conducted research on predicting the outcome of MLB matches. The accuracy in predicting the results of baseball games is low. Therefore, deep learning and machine learning methods were used to build models for predicting the outcomes (win/loss) of MLB matches and investigate the differences between the models in terms of their performance. The match data of 30 teams during the 2019 MLB season with only the starting pitcher or with all pitchers in the pitcher category were collected to compare the prediction accuracy. A one-dimensional convolutional neural network (1DCNN), a traditional machine learning artificial neural network (ANN), and a support vector machine (SVM) were used to predict match outcomes with fivefold cross-validation to evaluate model performance. The highest prediction accuracies were 93.4%, 93.91%, and 93.90% with the 1DCNN, ANN, SVM models, respectively, before feature selection; after feature selection, the highest accuracies obtained were 94.18% and 94.16% with the ANN and SVM models, respectively. The prediction results obtained with the three models were similar, and the prediction accuracies were much higher than those obtained in related studies. Moreover, a 1DCNN was used for the first time for predicting the outcome of MLB matches, and it achieved a prediction accuracy similar to that achieved by machine learning methods.

scholarly journals Identification of Amaranthus Species Using Visible-Near-Infrared (Vis-NIR) Spectroscopy and Machine Learning Methods

2021 ◽  
Vol 13 (20) ◽  
pp. 4149
Author(s):  
Soo-In Sohn ◽  
Young-Ju Oh ◽  
Subramani Pandian ◽  
Yong-Ho Lee ◽  
John-Lewis Zinia Zaukuu ◽  
...  
Keyword(s):  
Machine Learning ◽  
Classification Accuracy ◽  
Near Infrared ◽  
Cross Validation ◽  
Nir Spectroscopy ◽  
Support Vector ◽  
Adaxial Side ◽  
Learning Methods ◽  
Machine Learning Methods ◽  
Geographical Regions

The feasibility of rapid and non-destructive classification of six different Amaranthus species was investigated using visible-near-infrared (Vis-NIR) spectra coupled with chemometric approaches. The focus of this research would be to use a handheld spectrometer in the field to classify six Amaranthus sp. in different geographical regions of South Korea. Spectra were obtained from the adaxial side of the leaves at 1.5 nm intervals in the Vis-NIR spectral range between 400 and 1075 nm. The obtained spectra were assessed with four different preprocessing methods in order to detect the optimum preprocessing method with high classification accuracy. Preprocessed spectra of six Amaranthus sp. were used as input for the machine learning-based chemometric analysis. All the classification results were validated using cross-validation to produce robust estimates of classification accuracies. The different combinations of preprocessing and modeling were shown to have a classification accuracy of between 71% and 99.7% after the cross-validation. The combination of Savitzky-Golay preprocessing and Support vector machine showed a maximum mean classification accuracy of 99.7% for the discrimination of Amaranthus sp. Considering the high number of spectra involved in this study, the growth stage of the plants, varying measurement locations, and the scanning position of leaves on the plant are all important. We conclude that Vis-NIR spectroscopy, in combination with appropriate preprocessing and machine learning methods, may be used in the field to effectively classify Amaranthus sp. for the effective management of the weedy species and/or for monitoring their food applications.

Comprehensive assessment of machine learning-based methods for predicting antimicrobial peptides

2021 ◽  
Author(s):  
Jing Xu ◽  
Fuyi Li ◽  
André Leier ◽  
Dongxu Xiang ◽  
Hsin-Hui Shen ◽  
...  
Keyword(s):  
Machine Learning ◽  
Antimicrobial Peptides ◽  
Computational Methods ◽  
Cross Validation ◽  
Predictive Performance ◽  
Support Vector ◽  
Data Sets ◽  
Learning Methods ◽  
Data Set ◽  
Machine Learning Methods

Abstract Antimicrobial peptides (AMPs) are a unique and diverse group of molecules that play a crucial role in a myriad of biological processes and cellular functions. AMP-related studies have become increasingly popular in recent years due to antimicrobial resistance, which is becoming an emerging global concern. Systematic experimental identification of AMPs faces many difficulties due to the limitations of current methods. Given its significance, more than 30 computational methods have been developed for accurate prediction of AMPs. These approaches show high diversity in their data set size, data quality, core algorithms, feature extraction, feature selection techniques and evaluation strategies. Here, we provide a comprehensive survey on a variety of current approaches for AMP identification and point at the differences between these methods. In addition, we evaluate the predictive performance of the surveyed tools based on an independent test data set containing 1536 AMPs and 1536 non-AMPs. Furthermore, we construct six validation data sets based on six different common AMP databases and compare different computational methods based on these data sets. The results indicate that amPEPpy achieves the best predictive performance and outperforms the other compared methods. As the predictive performances are affected by the different data sets used by different methods, we additionally perform the 5-fold cross-validation test to benchmark different traditional machine learning methods on the same data set. These cross-validation results indicate that random forest, support vector machine and eXtreme Gradient Boosting achieve comparatively better performances than other machine learning methods and are often the algorithms of choice of multiple AMP prediction tools.

scholarly journals The Tomatoes and Chilies Type Classifications by Using Machine Learning Methods

2020 ◽  
Vol 4 (1) ◽  
pp. 1-6
Author(s):  
Irzal Ahmad Sabilla ◽  
Chastine Fatichah
Keyword(s):  
Machine Learning ◽  
Nearest Neighbor ◽  
Support Vector ◽  
Staple Food ◽  
K Nearest Neighbor ◽  
Learning Methods ◽  
Linear Discriminant ◽  
Machine Learning Methods

Vegetables are ingredients for flavoring, such as tomatoes and chilies. A Both of these ingredients are processed to accompany the people's staple food in the form of sauce and seasoning. In supermarkets, these vegetables can be found easily, but many people do not understand how to choose the type and quality of chilies and tomatoes. This study discusses the classification of types of cayenne, curly, green, red chilies, and tomatoes with good and bad conditions using machine learning and contrast enhancement techniques. The machine learning methods used are Support Vector Machine (SVM), K-Nearest Neighbor (K-NN), Linear Discriminant Analysis (LDA), and Random Forest (RF). The results of testing the best method are measured based on the value of accuracy. In addition to the accuracy of this study, it also measures the speed of computation so that the methods used are efficient.

Identifying Cancer Targets Based on Machine Learning Methods via Chou’s 5-steps Rule and General Pseudo Components

2019 ◽  
Vol 19 (25) ◽  
pp. 2301-2317 ◽  
Author(s):  
Ruirui Liang ◽  
Jiayang Xie ◽  
Chi Zhang ◽  
Mengying Zhang ◽  
Hai Huang ◽  
...  
Keyword(s):  
Machine Learning ◽  
Growth Rate ◽  
Big Data ◽  
Human Genome Project ◽  
Genome Project ◽  
Support Vector ◽  
Successful Implementation ◽  
Learning Methods ◽  
Machine Learning Methods ◽  
Vector Machines

In recent years, the successful implementation of human genome project has made people realize that genetic, environmental and lifestyle factors should be combined together to study cancer due to the complexity and various forms of the disease. The increasing availability and growth rate of ‘big data’ derived from various omics, opens a new window for study and therapy of cancer. In this paper, we will introduce the application of machine learning methods in handling cancer big data including the use of artificial neural networks, support vector machines, ensemble learning and naïve Bayes classifiers.

scholarly journals Integration of transcriptomic data identifies key hallmark genes in hypertrophic cardiomyopathy

2021 ◽  
Vol 21 (1) ◽  
Author(s):  
Jing Xu ◽  
Xiangdong Liu ◽  
Qiming Dai
Keyword(s):  
Machine Learning ◽  
Hypertrophic Cardiomyopathy ◽  
Heart Diseases ◽  
Expression Patterns ◽  
Support Vector ◽  
Rna Seq ◽  
Ppi Network ◽  
Learning Methods ◽  
Transcriptomic Data ◽  
Machine Learning Methods

Abstract Background Hypertrophic cardiomyopathy (HCM) represents one of the most common inherited heart diseases. To identify key molecules involved in the development of HCM, gene expression patterns of the heart tissue samples in HCM patients from multiple microarray and RNA-seq platforms were investigated. Methods The significant genes were obtained through the intersection of two gene sets, corresponding to the identified differentially expressed genes (DEGs) within the microarray data and within the RNA-Seq data. Those genes were further ranked using minimum-Redundancy Maximum-Relevance feature selection algorithm. Moreover, the genes were assessed by three different machine learning methods for classification, including support vector machines, random forest and k-Nearest Neighbor. Results Outstanding results were achieved by taking exclusively the top eight genes of the ranking into consideration. Since the eight genes were identified as candidate HCM hallmark genes, the interactions between them and known HCM disease genes were explored through the protein–protein interaction (PPI) network. Most candidate HCM hallmark genes were found to have direct or indirect interactions with known HCM diseases genes in the PPI network, particularly the hub genes JAK2 and GADD45A. Conclusions This study highlights the transcriptomic data integration, in combination with machine learning methods, in providing insight into the key hallmark genes in the genetic etiology of HCM.

scholarly journals Machine Learning Methods Applied to the Prediction of Pseudo-nitzschia spp. Blooms in the Galician Rias Baixas (NW Spain)

2021 ◽  
Vol 10 (4) ◽  
pp. 199
Author(s):  
Francisco M. Bellas Aláez ◽  
Jesus M. Torres Palenzuela ◽  
Evangelos Spyrakos ◽  
Luis González Vilas
Keyword(s):  
Machine Learning ◽  
Performance Metrics ◽  
Prediction Models ◽  
Support Vector ◽  
False Alarms ◽  
Learning Approaches ◽  
Learning Methods ◽  
Machine Learning Methods ◽  
Rías Baixas ◽  
New Algorithms

This work presents new prediction models based on recent developments in machine learning methods, such as Random Forest (RF) and AdaBoost, and compares them with more classical approaches, i.e., support vector machines (SVMs) and neural networks (NNs). The models predict Pseudo-nitzschia spp. blooms in the Galician Rias Baixas. This work builds on a previous study by the authors (doi.org/10.1016/j.pocean.2014.03.003) but uses an extended database (from 2002 to 2012) and new algorithms. Our results show that RF and AdaBoost provide better prediction results compared to SVMs and NNs, as they show improved performance metrics and a better balance between sensitivity and specificity. Classical machine learning approaches show higher sensitivities, but at a cost of lower specificity and higher percentages of false alarms (lower precision). These results seem to indicate a greater adaptation of new algorithms (RF and AdaBoost) to unbalanced datasets. Our models could be operationally implemented to establish a short-term prediction system.

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