Gressling T. Data Science in Chemistry: Artificial Intelligence, Big Data, Chemometrics and Quantum Computing with Jupyter

De Gruyter, 2021. — 540 p. — ISBN 978-3-11-062939-2.The ever-growing wealth of information has led to the emergence of a fourth paradigm of science. This new field of activity - data science - includes computer science, mathematics and a given specialist domain. This book focuses on chemistry, explaining how to use data science for deep insights and take chemical research and engineering to the next level. It covers modern aspects like Big Data, Artificial Intelligence and Quantum computing.Technical setup and naming conventions
IT, Data science, and AI
IT basics (cloud, REST, edge)
Programming
Data engineering
Introduction to ML and AI
Jupyter in cheminformatics
Physical chemistry
Material science
Organic chemistry
Engineering, laboratory, and production
Data science
Data engineering in analytic chemistry
Applied data science and chemometrics
Applied artificial intelligence
Knowledge and information
Quantum computing and chemistry introduction
Quantum computing applications