COMPUTERS IN MATERIALS TECHNOLOGY

By Q. ALERN

Part I Introduction 1 Introduction to Machine Learning for Predictive Modeling II 3 2 Introduction to Predicting Properties of Organic Materials 27 Part II Cheminformatic and Machine Learning Models for Polymers 3 Machine Learning Applications in Polymer Informatics—An Overview 67 4 Applications of Predictive Modeling for Selected Properties of Polymers 85 5 Polymer Property Prediction Using Machine Learning 119 6 Applications of Predictive Modeling for Polymers 149 Part III Cheminformatic and Machine Learning Models for Solvents 7 Applications of Predictive QSPR Modeling for Deep Eutectic Solvents 177 8 Applications of Predictive Modeling for Various Properties of Ionic Liquids 205 Part IV Cheminformatic and Machine Learning Models for Energetic Materials 9 Improving Safety with Molecular-Scale Computational Approaches for Energetic and Reactive Materials 233 10 Predictive Modeling for Energetic Materials 265 11 Modeling the Performance of Energetic Materials 311 12 Applications of Predictive Modeling for Energetic Materials 339