Machine Learning in Chemistry (eBook)

Computers as Scientists; How Do Machines Learn?; MedChemInformatics: An Introduction to Machine Learning for Drug Discovery; Machine Learning for Nonadiabatic Molecular Dynamics; Machine Learning in Science – A Role for Mechanical Sympathy?; A Prediction of Future States: AI-powered Chemical Innovation for Defense Applications; Machine Learning for Chemical Synthesis; Constraining Chemical Networks in Astrochemistry; Machine Learning at the (Nano)materials-biology Interface; Machine Learning Techniques Applied to a Complex Polymerization Process; Machine Learning and Scoring Functions (SFs) for Molecular Drug Discovery: Prediction and Characterisation of Druggable Drugs and Targets; Artificial Intelligence Applied to the Prediction of Organic Materials; A New Era of Inorganic Materials Discovery Powered by Data Science; Machine Learning Applications in Chemical Engineering; Representation Learning in Chemistry; Demystifying Artificial Neural Networks as Generators of New Chemical Knowledge: Antimalarial Drug Discovery as a Case Study; Machine Learning for Core-loss Spectrum; Autonomous Science: Big Data Tools for Small Data Problems in Chemistry; Machine Learning for Heterogeneous Catalysis: Global Neural Network Potential from Construction to Applications; A Few Guiding Principles for Practical Applications of Machine Learning to Chemistry and Materials