Dear  postdoc candidates,

The “Theory of Electron Dynamics and Spectroscopy” group at the Helmholtz-Zentrum Berlin (HZB) lead by PD DR. Annika Bande seeks a postdoc for the project “Artificial Intelligence for X-ray Absorption Spectroscopy” starting in June 2022 and lasting for two years (100% contract at TVöD 13).

The project is a cooperation between scientists from HEREON (Geesthacht), TUHH (Hamburg) and HZB (Berlin). The core is to use graph neural networks for predicting accurately X-ray absorption spectra (XAS) based on the most relevant molecular configurations obtained via a probabilistic analysis of molecular motifs (PAMM). The results of these machine learning predictions shall allow a rigorous interpretation of XAS experiments executed at BESSY II, in which characteristic parts of a spectrum can be associated 1:1 with a specific functional group. The approach shall be developed in a way that applies extended structures based on graphene.

The ideal candidate has experience in electronic structure calculations as well as machine learning techniques applied to atomistic simulations. Graphical neural networks for representations in molecules, or (un)supervised clustering of molecular descriptors are topics on an otherwise non-exhaustive list. The candidate will find at HZB a flourishing and friendly environment of PhD students and postdocs working on diverse projects using in parts the same methods, flexible and family-friendly working structures, and significant scientific freedom paired with regular progress discussions also among cooperation partners.

For any inquiries, please email [email protected] or visit https://hz-b.de/theochem The official opening will follow in mid-April through mid-May on the HZB websites: https://www.helmholtz-berlin.de/jobskarriere/jetzt-bewerben/stellenangebote/index_en.html

Regards, Annika Bande