PhD position in large-scale GPU-based training in molecular machine learning

Are you interested in developing new machine learning training methods for large to huge data sets and have strong programming skills ideally on GPUs, then apply for our just opened PhD position!

A PhD position is available in the team of Prof. Peter Zaspel at University of Wuppertal, Germany. The position is focused on the development of novel machine learning training algorithms on GPUs in context of molecular simulations for materials design under the project “Multi-fidelity methods for fast large-scale mixed-precision molecular machine learning on GPUs”. The respective research will involve the further development of large-scale machine learning models and hardware-aware algorithms in an interdisciplinary application.

The team of Prof. Peter Zaspel is located at Bergische Universität Wuppertal. The international team focuses on machine learning, uncertainty quantification and high performance computing in context of applications from the natural sciences, engineering and beyond. It is embedded in the research group on Scientific Computing and High Performance Computing. For more details, see and

A successful applicant is expected to have a Master’s degree (or equivalent) in computer science, mathematics, physics, data science or similar discipline, strong analytical skills in context of machine learning and/or (numerical) mathematics, excellent proficiency in a programming language (preferable Python or C/C++) and interest in developing novel, hardware-aware training methods on GPUs in context of kernel-based / Gaussian Process machine learning for simulation applications. Experience in hardware-aware programming on GPUs or parallelization of algorithms is an advantage. A good command of English is essential, both as the local working language and because of our international collaborations. We look for a competent personality with initiative and commitment, who has the ability to work independently and who enjoys teaching (support).

We offer a 3 year PhD position. The salary will be paid in accordance with the Collective Agreement for the Public Service of the Federation (Tarifvertrag des öffentlichen Dienstes, TVöD Bund), with salary level 13 (75%). The position has teaching (support) duties. The place of employment will be Wuppertal, Germany.

The position is available immediately and applications will be considered until February 12, 2024. In order to apply, please submit a letter of motivation, a CV, copies of transcripts and optionally a copy of your MSc thesis (all as one PDF). If you you would like to apply or have questions on the position please contact Prof. Peter Zaspel via zaspel(at)