| Time: | July 24, 2023 |
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Prof. Dr. Mathias Niepert
Institut für Parallele und Verteilte Systeme, Universität Stuttgart
Montag, 24. Juli 2023, 14:00 Uhr
ICP Seminarraum 1.079, Allmandring 3
“Combining 2D and 3D message passing neural networks for molecular property prediction”
Abstract:
The talk will give a brief introduction to graph neural networks and equivariant message passing neural networks. We will then present recent work on combining graph representations (explicitly modeling covalent bonds) and 3D representations of atomistic systems for predicting properties such as solubility.