Physical Sciences and Mathematics Commons^™

Machine Learning Approaches For Improving Prediction Performance Of Structure-Activity Relationship Models, Gabriel Idakwo

Dissertations

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 …

Predicting Class-Imbalanced Business Risk Using Resampling, Regularization, And Model Ensembling Algorithms, Yan Wang, Sherry Ni

Published and Grey Literature from PhD Candidates

We aim at developing and improving the imbalanced business risk modeling via jointly using proper evaluation criteria, resampling, cross-validation, classifier regularization, and ensembling techniques. Area Under the Receiver Operating Characteristic Curve (AUC of ROC) is used for model comparison based on 10-fold cross-validation. Two undersampling strategies including random undersampling (RUS) and cluster centroid undersampling (CCUS), as well as two oversampling methods including random oversampling (ROS) and Synthetic Minority Oversampling Technique (SMOTE), are applied. Three highly interpretable classifiers, including logistic regression without regularization (LR), L1-regularized LR (L1LR), and decision tree (DT) are implemented. Two ensembling techniques, including Bagging and Boosting, are …