Artificial Intelligence for Materials Sciences

Welcome to the homepage of the AiMat (Artificial Intelligence for Materials Sciences) group at KIT in which we work on the development of AI and machine learning methods focusing on their application to materials science questions.

The research group headed by junior professor Pascal Friederich was established in 2020 and has been growing ever since. We are therefore always looking for talented students and researchers in computer or natural sciences to join our team!

Our main research areas are

  • Data-driven property prediction and design of materials and molecules
  • Accelerated, machine learning based atomistic simulations of materials and molecular systems
  • Machine learning methods for autonomous data analysis and decision-making in self-driving labs
Girls' Day at KIT

On April 25th, 10 schoolgirls visited our group to try out our new VR application. The use of VR goggles and haptic gloves allowed them to not only see but also “touch” molecules and thus to interactively explore the fascinating world of molecules from a completely new perspective.

More information
CZS Summer School 2024

The Summer School will be held on 9-13 September at KIT. It will cover multiple applications of machine learning in chemistry research, e.g. molecular design and understanding, ML-potentials for atomistic simulations, synthesis predictions, and self-driving labs.

Website & Registration
Courses for the summer term 2024

In the summer term 2024 we offer the lecture "Machine learning for natural sciences" together with the related exercises, as well as a seminar on "Critical topics in AI".

Check them now!
Group picture
International Day of Women and Girls in Science

Today, the AiMat group recognizes the great science done by doctoral researchers and students: Marlen Neubert, Yuri Koide, Yumeng Zhang, Mariana Petrova, Annika Leinweber, Laura Ruple, Klara Eckhardt, Aleksandra Hryncyszyn, Michelle Walter, and many more over the previous years. Thanks also to Stephanie Wolf for providing great support. We are looking forward to welcoming more women into the group in the coming years!

Learn more
Jonas at the conference
Best Student Paper Award for Jonas

Congratulations to Jonas Teufel for the Best Student Paper Award at the xAI World Conference 2023!
Jonas has given a talk entitled "MEGAN: Multi-Explanation Graph Attention Network" in which he presented the results of our recent homonymous arXiv preprint.

We are hiring!
Join us!

We are searching for talented and motivated young researchers with backgrounds in computer science or natural sciences to join the team! Currently available are two PhD projects and one postdoc position. Interested? Check out the job openings!


Job openings
GCMAC Summerschool
GC-MAC Summerschool

The GC-MAC Summer School 2023 will be held on 18-22 September at KIT. It will cover multiple aspects of materials acceleration platforms (MAPs) for energy materials, e.g. automated synthesis and characterization, integration of simulation methods in materials design, and ML methods for MAPs.

Website & Registration