Data Science in Chemistry: Large Language Models, Chemometrics, Predictive and Generative Design with Jupyter

By Thorsten Gressling

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 and the use of data science for deep insights taking chemical research and engineering to the next level. It covers Big Data, Artificial Intelligence and new to this edition: Large Language Models.

• Format: Paperback
• Language: English
• ISBN: 3111537439
• ISBN13: 9783111537436
• Release Date: October 2026
• Publisher: de Gruyter
• Length: 520 Pages