SKM 2021 – wissenschaftliches Programm

Bereiche | Tage | Auswahl | Suche | Aktualisierungen | Downloads | Hilfe

PV: Plenarvorträge

PV XVIII

PV XVIII: Plenarvortrag

Freitag, 1. Oktober 2021, 09:00–09:45, Audimax 2

Machine Learning meets Quantum Physics — •Klaus-Robert Müller — TU Berlin, Germany, Korea University, Seoul, Korea and MPII, Saarbrücken, Germany

The talk will first briefly introduce machine learning (ML) concepts, before applying them in Quantum chemistry and materials. This will include kernel-based learning methods and deep neural networks. A particular focus will lie on the challenge of interpreting nonlinear machine learning models. In other words, given that we have an excellent predictor of quantum chemical properties, how can we gain an understanding of the physics or chemistry that this learning machine has implemented? I will show selected examples of ML applied for predicting properties of small molecules and also for materials.