Target group: Master AIMS, Data Science, Chemistry
Format: Lecture and computer lab
Credit points: 8
Language: English
StudIP event number:
Summary: Learn how quantum mechanics and artificial intelligence can be combined to virtually design functional molecules such as drugs and catalysts.
Course content: 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.
