An empirical evaluation of imbalanced data strategies from a practitioner's point of view

This research tested the following well known strategies to deal with binary imbalanced data on 82 different real life data sets (sampled to imbalance rates of 5%, 3%, 1%, and 0.1%): class weight, SMOTE, Underbagging, and a baseline (just the base classifier). As base classifiers we used SVM with RBF kernel, random forests, and gradient boosting machines and we measured the quality of the resulting classifier using 6 different metrics (Area under the curve, Accuracy, F-measure, G-mean, Matthew's correlation coefficient and Balanced accuracy). The best strategy strongly depends on the metric used to measure the quality of the classifier. For AUC and accuracy class weight and the baseline perform better; for F-measure and MCC, SMOTE performs better; and for G-mean and balanced accuracy, underbagging

Machine Learning and Integrative Analysis of Biomedical Big Data.

Recent developments in high-throughput technologies have accelerated the accumulation of massive amounts of omics data from multiple sources: genome, epigenome, transcriptome, proteome, metabolome, etc. Traditionally, data from each source (e.g., genome) is analyzed in isolation using statistical and machine learning (ML) methods. Integrative analysis of multi-omics and clinical data is key to new biomedical discoveries and advancements in precision medicine. However, data integration poses new computational challenges as well as exacerbates the ones associated with single-omics studies. Specialized computational approaches are required to effectively and efficiently perform integrative analysis of biomedical data acquired from diverse modalities. In this review, we discuss state-of-the-art ML-based approaches for tackling five specific computational challenges associated with integrative analysis: curse of dimensionality, data heterogeneity, missing data, class imbalance and scalability issues

Diversified Ensemble Classifiers for Highly Imbalanced Data Learning and their Application in Bioinformatics

In this dissertation, the problem of learning from highly imbalanced data is studied. Imbalance data learning is of great importance and challenge in many real applications. Dealing with a minority class normally needs new concepts, observations and solutions in order to fully understand the underlying complicated models. We try to systematically review and solve this special learning task in this dissertation.We propose a new ensemble learning framework—Diversified Ensemble Classifiers for Imbal-anced Data Learning (DECIDL), based on the advantages of existing ensemble imbalanced learning strategies. Our framework combines three learning techniques: a) ensemble learning, b) artificial example generation, and c) diversity construction by reversely data re-labeling. As a meta-learner, DECIDL utilizes general supervised learning algorithms as base learners to build an ensemble committee. We create a standard benchmark data pool, which contains 30 highly skewed sets with diverse characteristics from different domains, in order to facilitate future research on imbalance data learning. We use this benchmark pool to evaluate and compare our DECIDL framework with several ensemble learning methods, namely under-bagging, over-bagging, SMOTE-bagging, and AdaBoost. Extensive experiments suggest that our DECIDL framework is comparable with other methods. The data sets, experiments and results provide a valuable knowledge base for future research on imbalance learning. We develop a simple but effective artificial example generation method for data balancing. Two new methods DBEG-ensemble and DECIDL-DBEG are then designed to improve the power of imbalance learning. Experiments show that these two methods are comparable to the state-of-the-art methods, e.g., GSVM-RU and SMOTE-bagging. Furthermore, we investigate learning on imbalanced data from a new angle—active learning. By combining active learning with the DECIDL framework, we show that the newly designed Active-DECIDL method is very effective for imbalance learning, suggesting the DECIDL framework is very robust and flexible.Lastly, we apply the proposed learning methods to a real-world bioinformatics problem—protein methylation prediction. Extensive computational results show that the DECIDL method does perform very well for the imbalanced data mining task. Importantly, the experimental results have confirmed our new contributions on this particular data learning problem

Empowering One-vs-One Decomposition with Ensemble Learning for Multi-Class Imbalanced Data

Zhongliang Zhang was supported by the National Science Foundation of China (NSFC Proj. 61273204) and CSC Scholarship Program (CSC NO. 201406080059). Bartosz Krawczyk was supported by the Polish National Science Center under the grant no. UMO-2015/19/B/ST6/01597. Salvador Garcia and Francisco Herrera were partially supported by the Spanish Ministry of Education and Science under Project TIN2014-57251-P and the Andalusian Research Plan P10-TIC-6858, P11-TIC-7765. Alejandro Rosales-Perez was supported by the CONACyT grant 329013.Multi-class imbalance classification problems occur in many real-world applications, which suffer from the quite different distribution of classes. Decomposition strategies are well-known techniques to address the classification problems involving multiple classes. Among them binary approaches using one-vs-one and one-vs-all has gained a significant attention from the research community. They allow to divide multi-class problems into several easier-to-solve two-class sub-problems. In this study we develop an exhaustive empirical analysis to explore the possibility of empowering the one-vs-one scheme for multi-class imbalance classification problems with applying binary ensemble learning approaches. We examine several state-of-the-art ensemble learning methods proposed for addressing the imbalance problems to solve the pairwise tasks derived from the multi-class data set. Then the aggregation strategy is employed to combine the binary ensemble outputs to reconstruct the original multi-class task. We present a detailed experimental study of the proposed approach, supported by the statistical analysis. The results indicate the high effectiveness of ensemble learning with one-vs-one scheme in dealing with the multi-class imbalance classification problems.National Natural Science Foundation of China (NSFC) 61273204CSC Scholarship Program (CSC) 201406080059Polish National Science Center UMO-2015/19/B/ST6/01597Spanish Government TIN2014-57251-PAndalusian Research Plan P10-TIC-6858 P11-TIC-7765Consejo Nacional de Ciencia y Tecnologia (CONACyT) 32901

Modified Mahalanobis Taguchi System for Imbalance Data Classification

The Mahalanobis Taguchi System (MTS) is considered one of the most promising binary classification algorithms to handle imbalance data. Unfortunately, MTS lacks a method for determining an efficient threshold for the binary classification. In this paper, a nonlinear optimization model is formulated based on minimizing the distance between MTS Receiver Operating Characteristics (ROC) curve and the theoretical optimal point named Modified Mahalanobis Taguchi System (MMTS). To validate the MMTS classification efficacy, it has been benchmarked with Support Vector Machines (SVMs), Naive Bayes (NB), Probabilistic Mahalanobis Taguchi Systems (PTM), Synthetic Minority Oversampling Technique (SMOTE), Adaptive Conformal Transformation (ACT), Kernel Boundary Alignment (KBA), Hidden Naive Bayes (HNB), and other improved Naive Bayes algorithms. MMTS outperforms the benchmarked algorithms especially when the imbalance ratio is greater than 400. A real life case study on manufacturing sector is used to demonstrate the applicability of the proposed model and to compare its performance with Mahalanobis Genetic Algorithm (MGA)

Machine Learning Approaches for Improving Prediction Performance of Structure-Activity Relationship Models

In silico bioactivity prediction studies are designed to complement in vivo and in vitro efforts to assess the activity and properties of small molecules. In silico methods such as Quantitative Structure-Activity/Property Relationship (QSAR) are used to correlate the structure of a molecule to its biological property in drug design and toxicological studies. In this body of work, I started with two in-depth reviews into the application of machine learning based approaches and feature reduction methods to QSAR, and then investigated solutions to three common challenges faced in machine learning based QSAR studies. First, to improve the prediction accuracy of learning from imbalanced data, Synthetic Minority Over-sampling Technique (SMOTE) and Edited Nearest Neighbor (ENN) algorithms combined with bagging as an ensemble strategy was evaluated. The Friedman’s aligned ranks test and the subsequent Bergmann-Hommel post hoc test showed that this method significantly outperformed other conventional methods. SMOTEENN with bagging became less effective when IR exceeded a certain threshold (e.g., \u3e40). The ability to separate the few active compounds from the vast amounts of inactive ones is of great importance in computational toxicology. Deep neural networks (DNN) and random forest (RF), representing deep and shallow learning algorithms, respectively, were chosen to carry out structure-activity relationship-based chemical toxicity prediction. Results suggest that DNN significantly outperformed RF (p \u3c 0.001, ANOVA) by 22-27% for four metrics (precision, recall, F-measure, and AUPRC) and by 11% for another (AUROC). Lastly, current features used for QSAR based machine learning are often very sparse and limited by the logic and mathematical processes used to compute them. Transformer embedding features (TEF) were developed as new continuous vector descriptors/features using the latent space embedding from a multi-head self-attention. The significance of TEF as new descriptors was evaluated by applying them to tasks such as predictive modeling, clustering, and similarity search. An accuracy of 84% on the Ames mutagenicity test indicates that these new features has a correlation to biological activity. Overall, the findings in this study can be applied to improve the performance of machine learning based Quantitative Structure-Activity/Property Relationship (QSAR) efforts for enhanced drug discovery and toxicology assessments

Stacked Generalizations in Imbalanced Fraud Data Sets using Resampling Methods

This study uses stacked generalization, which is a two-step process of combining machine learning methods, called meta or super learners, for improving the performance of algorithms in step one (by minimizing the error rate of each individual algorithm to reduce its bias in the learning set) and then in step two inputting the results into the meta learner with its stacked blended output (demonstrating improved performance with the weakest algorithms learning better). The method is essentially an enhanced cross-validation strategy. Although the process uses great computational resources, the resulting performance metrics on resampled fraud data show that increased system cost can be justified. A fundamental key to fraud data is that it is inherently not systematic and, as of yet, the optimal resampling methodology has not been identified. Building a test harness that accounts for all permutations of algorithm sample set pairs demonstrates that the complex, intrinsic data structures are all thoroughly tested. Using a comparative analysis on fraud data that applies stacked generalizations provides useful insight needed to find the optimal mathematical formula to be used for imbalanced fraud data sets.Comment: 19 pages, 3 figures, 8 table

Multiple Instance Learning: A Survey of Problem Characteristics and Applications

Multiple instance learning (MIL) is a form of weakly supervised learning where training instances are arranged in sets, called bags, and a label is provided for the entire bag. This formulation is gaining interest because it naturally fits various problems and allows to leverage weakly labeled data. Consequently, it has been used in diverse application fields such as computer vision and document classification. However, learning from bags raises important challenges that are unique to MIL. This paper provides a comprehensive survey of the characteristics which define and differentiate the types of MIL problems. Until now, these problem characteristics have not been formally identified and described. As a result, the variations in performance of MIL algorithms from one data set to another are difficult to explain. In this paper, MIL problem characteristics are grouped into four broad categories: the composition of the bags, the types of data distribution, the ambiguity of instance labels, and the task to be performed. Methods specialized to address each category are reviewed. Then, the extent to which these characteristics manifest themselves in key MIL application areas are described. Finally, experiments are conducted to compare the performance of 16 state-of-the-art MIL methods on selected problem characteristics. This paper provides insight on how the problem characteristics affect MIL algorithms, recommendations for future benchmarking and promising avenues for research