Zielgruppe: Masterstudium AIMS, Data Science, Chemie
Format: Vorlesung und Computerübungen
Leistungspunkte: 8
Sprache: Englisch
StudIP Veranstaltungsnummer:
Zusammenfassung: Learn how quantum mechanics and artificial intelligence can be combined to virtually design functional molecules such as drugs and catalysts.
Inhalte: Molecular quantum mechanics in a nutshell: Hartree–Fock (HF) theory, post-HF methods, density functional theory; Molecular machine learning in a nutshell: molecular representations, deep learning and kernel methods, generative models, uncertainty quantification, active learning; Applications: structure–property relationships, chemical space exploration, molecular design.
