The Heidelberg Institute for Theoretical Studies (HITS) was established in 2010 by the physicist and SAP co-founder Klaus Tschira (1940-2015) and the Klaus Tschira Foundation as a private non-profit research institute. HITS conducts basic research in the natural sciences mathematics and computer science with a focus on the processing structuring and analyzing of large amounts of complex data and the development of computational methods and software. The research fields range from molecular biology to astrophysics.

An essential characteristic of the Institute is interdisciplinarity implemented in numerous cross-group and cross-disciplinary projects. The base funding of HITS is provided by the Klaus Tschira Foundation.

HITS is looking to fill a fully funded

PhD position (m/f/x) in Geometric Deep Learning

to join the Machine Learning and Artificial Intelligence (MLI) group to perform research in geometric deep learning for materials science. This research is part of the SIMPLAIX consortium between the University of Heidelberg Karlsruhe Institute of Technology and the Heidelberg Institute for Theoretical Studies. The research will focus on generative models for crystalline materials such as diffusion models and flow matching. Future applications of this technology include the design of novel materials for batteries and catalysts for direct carbon air capture.

• Conduct cutting-edge research on generative models for materials science.
• Combine concepts of differential geometry and group theory for improved generative models that utilize the symmetry group of the materials crystal grid.
• Publish your research findings at major machine learning conferences such as Neurips ICML ICLR and in high impact journals.
• Collaborate with other members of the research group and the SIMPLAIX consortium.
• Supervision of research interns bachelor- and master-students.

Applicants should possess a masters degree in computer science mathematics theoretical physics or a related discipline. Candidates should preferably have a strong theoretical background in machine learning a solid foundation in linear algebra and excellent programming skills. Knowledge in differential geometry representation theory and mathematical optimization is a plus but not required. High motivation enthusiasm to work within an international team as well as strong interpersonal and communication skills are required.

You will be based at the Heidelberg Institute for Theoretical Studies where you will find:

• A first-class research environment and outstanding computing infrastructure.
• An English-speaking international and thriving work environment.
• Strong international connections to academic and industrial research labs.

As an organisation affiliated with the Klaus Tschira Foundation (KTS) we offer a wide range of benefits:

• A competitive salary based on qualifications and professional experience. The salary range is between 55.000- and 60.000- EUR p.a. for a full-time post.
• Work-life integration: Flexible working hours 30 days of vacation additional company holidays and the option to work remotely on a pro-rata basis.
• Job ticket fitness and childcare subsidies capital-forming benefits company pension plan health screen vouchers and other attractive benefits.
• Free car park and bicycle parking spaces with charging facilities.
• Varied and subsidised meals in our in-house restaurant with free drinks and a coffee and tea bar.

Find more information about Working at HITS.

Informal enquiries on the post may be addressed to Jun.-Prof. Dr. Jan Stühmer

Applications will be reviewed on a rolling basis.

To apply please submit the following documents in a single PDF

• Cover letter including your motivation
• Curriculum vitae
• Relevant academic certificates

• Summary of research accomplishments
• Names and contact information of two references

HITS gGmbH stands for equal opportunities and we strongly believe that our research benefits from inclusive and diverse teams.