scholarly journals Significance of the Chemical Environment of an Element in Nonadiabatic Molecular Dynamics: Feature Selection and Dimensionality Reduction with Machine Learning

Author(s):  
Wei Bin How ◽  
Bipeng Wang ◽  
Weibin Chu ◽  
Alexandre Tkatchenko ◽  
Oleg V. Prezhdo
2021 ◽  
Vol 17 (2) ◽  
pp. 1-20
Author(s):  
Zheng Wang ◽  
Qiao Wang ◽  
Tingzhang Zhao ◽  
Chaokun Wang ◽  
Xiaojun Ye

Feature selection, an effective technique for dimensionality reduction, plays an important role in many machine learning systems. Supervised knowledge can significantly improve the performance. However, faced with the rapid growth of newly emerging concepts, existing supervised methods might easily suffer from the scarcity and validity of labeled data for training. In this paper, the authors study the problem of zero-shot feature selection (i.e., building a feature selection model that generalizes well to “unseen” concepts with limited training data of “seen” concepts). Specifically, they adopt class-semantic descriptions (i.e., attributes) as supervision for feature selection, so as to utilize the supervised knowledge transferred from the seen concepts. For more reliable discriminative features, they further propose the center-characteristic loss which encourages the selected features to capture the central characteristics of seen concepts. Extensive experiments conducted on various real-world datasets demonstrate the effectiveness of the method.


Author(s):  
Maria Mohammad Yousef ◽  

Generally, medical dataset classification has become one of the biggest problems in data mining research. Every database has a given number of features but it is observed that some of these features can be redundant and can be harmful as well as disrupt the process of classification and this problem is known as a high dimensionality problem. Dimensionality reduction in data preprocessing is critical for increasing the performance of machine learning algorithms. Besides the contribution of feature subset selection in dimensionality reduction gives a significant improvement in classification accuracy. In this paper, we proposed a new hybrid feature selection approach based on (GA assisted by KNN) to deal with issues of high dimensionality in biomedical data classification. The proposed method first applies the combination between GA and KNN for feature selection to find the optimal subset of features where the classification accuracy of the k-Nearest Neighbor (kNN) method is used as the fitness function for GA. After selecting the best-suggested subset of features, Support Vector Machine (SVM) are used as the classifiers. The proposed method experiments on five medical datasets of the UCI Machine Learning Repository. It is noted that the suggested technique performs admirably on these databases, achieving higher classification accuracy while using fewer features.


2021 ◽  
Vol 11 (1) ◽  
pp. 1-35
Author(s):  
Amit Singh ◽  
Abhishek Tiwari

Phishing was introduced in 1996, and now phishing is the biggest cybercrime challenge. Phishing is an abstract way to deceive users over the internet. Purpose of phishers is to extract the sensitive information of the user. Researchers have been working on solutions of phishing problem, but the parallel evolution of cybercrime techniques have made it a tough nut to crack. Recently, machine learning-based solutions are widely adopted to tackle the menace of phishing. This survey paper studies various feature selection method and dimensionality reduction methods and sees how they perform with machine learning-based classifier. The selection of features is vital for developing a good performance machine learning model. This work is comparing three broad categories of feature selection methods, namely filter, wrapper, and embedded feature selection methods, to reduce the dimensionality of data. The effectiveness of these methods has been assessed on several machine learning classifiers using k-fold cross-validation score, accuracy, precision, recall, and time.


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