Data Science in Chemistry (181778-WS 24/25)

This course tackles current aspects of using Data Science in Chemistry with a practical approach. Advanced programming techniques using Python will be introduced in order to map chemical molecules (and periodic crystals) on numeric data (structure, properties) and to use machine learning methods to extract predictive models out of this data. A basic knowledge of Python (e.g. SPMC lecture in the summer term) is necessary to follow. Within the course, guest lecturers from industry (Dr. Johannes P. Dürholt and Dr. Julian Keupp, both working as data scientists) will present their view on the topic, which is of high importance in industrial R&D nowadays. Also topics like "Design of Experiments" form an industrial perspective will be discussed.