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Disputation Niels Thorren Kirschbaum

Nov 27, 2023 | 03:00 PM
Thema der Dissertation:
On the Electronic Structure of Nanodiamonds for Photocatalysis
Thema der Disputation:
Machine Learning for Chemistry
Abstract: In chemistry, machine learning has been used to tackle a large variety of problems, ranging from high-throughput-screening to the acceleration of molecular dynamics simulations. This presentation introduces the algorithms used for supervised machine learning of atomic and molecular properties, i.e., atomic fingerprints and graph neural networks. I explain the fundamental concepts of the different types of algorithms and give one example for each of them.

Time & Location

Nov 27, 2023 | 03:00 PM

Seminarraum 005
(Fachbereich Mathematik und Informatik, Takustr. 9,
14195 Berlin)