Dataset Information

Classification of Biodegradable Substances Using Balanced Random Trees and Boosted C5.0 Decision Trees.

ABSTRACT: Substances that do not degrade over time have proven to be harmful to the environment and are dangerous to living organisms. Being able to predict the biodegradability of substances without costly experiments is useful. Recently, the quantitative structure-activity relationship (QSAR) models have proposed effective solutions to this problem. However, the molecular descriptor datasets usually suffer from the problems of unbalanced class distribution, which adversely affects the efficiency and generalization of the derived models. Accordingly, this study aims at validating the performances of balanced random trees (RTs) and boosted C5.0 decision trees (DTs) to construct QSAR models to classify the ready biodegradation of substances and their abilities to deal with unbalanced data. The balanced RTs model algorithm builds individual trees using balanced bootstrap samples, while the boosted C5.0 DT is modeled using cost-sensitive learning. We employed the two-dimensional molecular descriptor dataset, which is publicly available through the University of California, Irvine (UCI) machine learning repository. The molecular descriptors were ranked according to their contributions to the balanced RTs classification process. The performance of the proposed models was compared with previously reported results. Based on the statistical measures, the experimental results showed that the proposed models outperform the classification results of the support vector machine (SVM), K-nearest neighbors (KNN), and discrimination analysis (DA). Classification measures were analyzed in terms of accuracy, sensitivity, specificity, precision, false positive rate, false negative rate, F1 score, receiver operating characteristic (ROC) curve, and area under the ROC curve (AUROC).

SUBMITTER: Elsayad AM

PROVIDER: S-EPMC7763457 | biostudies-literature | 2020 Dec

REPOSITORIES: biostudies-literature

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Classification of Biodegradable Substances Using Balanced Random Trees and Boosted C5.0 Decision Trees.

Elsayad Alaa M AM Nassef Ahmed M AM Al-Dhaifallah Mujahed M Elsayad Khaled A KA

International journal of environmental research and public health 20201213 24

Substances that do not degrade over time have proven to be harmful to the environment and are dangerous to living organisms. Being able to predict the biodegradability of substances without costly experiments is useful. Recently, the quantitative structure-activity relationship (QSAR) models have proposed effective solutions to this problem. However, the molecular descriptor datasets usually suffer from the problems of unbalanced class distribution, which adversely affects the efficiency and gen ...[more]

PMID: 33322123

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Project description:BackgroundWaist circumference is becoming recognized as a useful predictor of health risks in clinical research. However, clinical datasets tend to lack this measurement and self-reported values tend to be inaccurate. Predicting waist circumference from standard physical features could be a viable method for generating this information when it is missing or mitigating the impact of inaccurate self-reports. This study determined the degree to which the XGBoost advanced machine learning algorithm could build models that predict waist circumference from height, weight, calculated Body Mass Index, age, race/ethnicity and sex, whether they perform better than current models based on linear regression, and the relative importance of each feature in this prediction.MethodsWe trained tree-based models (via XGBoost gradient boosting) and linear models (via regression) to predict waist circumference from height, weight, Body Mass Index, age, race/ethnicity and sex (n = 60,740 participants). We created 10 iterations of each model, each using 90% of the dataset for training and the remaining 10% for testing performance (this group was different for each iteration). We calculated model performance and feature importance as an average across 10 iterations. We then externally validated the ensembled version of the top model.ResultsThe XGBoost model predicted waist circumference with a mean bias ± standard deviation of 0.0 ± 0.04 cm and a root mean squared error of 4.7 ± 0.05 cm, with performance varying slightly by sex and race/ethnicity. The XGBoost model showed varying degrees of improvement over linear regression models. The top 3 predictors were Body Mass Index, weight and race (Asian). External validation found that on average this model overestimated waist circumference by 4.65 cm in the United Kingdom population (mainly due to overprediction in females) and underestimated waist circumference by 1.7 cm in the Chinese population. The respective root mean squared errors were 7.7 cm and 7.1 cm.ConclusionsXGBoost-based models accurately predict waist circumference from standard physical features. Waist circumference prediction using this approach would be valuable for epidemiological research and beyond.

Dataset Information

Classification of Biodegradable Substances Using Balanced Random Trees and Boosted C5.0 Decision Trees.

Publications

Classification of Biodegradable Substances Using Balanced Random Trees and Boosted C5.0 Decision Trees.

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