Data Science in Chemistry

Large Language Models, Chemometrics, Predictive and Generative Design with Jupyter
2. Completely Revised and Extended Auflage 2026
ISBN: 978-3-11-153743-6
Verlag: De Gruyter

Buch, Englisch, 500 Seiten, Format (B × H): 170 mm x 240 mm, Gewicht: 500 g

Reihe: De Gruyter Textbook

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.

Autoren/Hrsg.

Gressling, Thorsten

Fachgebiete

• Naturwissenschaften Chemie Chemie Allgemein Chemometrik, Chemoinformatik

Über Autor(innen)

Thorsten Gressling received his Ph.D. in Chemistry and Computer Science from the University of Kiel (Germany). He became a group leader in various companies, working in China and the US for many years. He works for Bayer as an AI Transformation Lead and teaches AI in Chemistry, Cheminformatics, and Labinformatics at Humboldt University Berlin. He is Bayer Science fellow and author of the book ‘Data Science in Chemistry', First Edition 2020.