Molecular & Materials AI

Artificial intelligence (AI) is transforming how scientific discovery is done. From predicting protein structures and simulating materials behavior to accelerating chemical synthesis, data-driven approaches have become indispensable across scientific disciplines. This Focus Group brings together experts from chemistry, physics, biology, and computer science to advance the use of machine learning and computational modeling for understanding and designing complex molecular and material systems.

The group aims to harness AI to bridge scales - from atoms to materials and from molecules to biological assemblies - and to uncover new physical and chemical principles underlying structure, dynamics, and function. This interdisciplinary collaboration combines expertise in theory, experiment, and data science to explore new paradigms in scientific AI and establish Mainz as a hub for AI-driven molecular and materials research.

By fostering joint education and collaboration between MPIP, MPIC, and JGU, the Focus Group also contributes to the training of the next generation of scientists capable of applying advanced AI tools to molecular and materials challenges, ensuring they can navigate the rapidly evolving landscape of data-driven research.

Research Scope

AI-driven discovery: application of machine learning to molecular structures, materials design, and chemical synthesis
Multiscale modeling: integration of data-driven and physics-based simulations from the atomic to the macroscopic scale
Computational methods: development of graph neural networks, generative models, and large language models for scientific data
Data infrastructure: establishing frameworks for data management, reproducibility, and model interoperability

Focus Group Leaders

Prof. Dr. Frauke Gräter

Director, Max Planck Institute for Polymer Research

Website of Department of Biomolecular Mechanics

Prof. Dr. Lukas Stelzl

Professor of Biology, Johannes Gutenberg University Mainz & Adjunct Director, Institute of Molecular Biology (IMB), Mainz

Website of Stelzl Group

Other Focus Group Members

Prof. Dr. Andreas Hildebrandt, Professor of Bioinformatics, JGU Mainz
Prof. Dr. Bertil Schmidt, Professor of Informatics, JGU Mainz
Prof. Dr. Susanne Gerber, Professor of Computational Genomics & Bioinformatics, JGU Mainz
Prof. Dr. Gábor Csányi, Director, MPIP
Prof. Dr. Dmitry Budker, Professor of Physics, JGU Mainz
Jun.-Prof. Dr. Michael te Vrugt, Junior Professor of Physics, JGU Mainz
Prof. Dr. Bernd Schöne, Professor of Geosciences, JGU Mainz
Prof. Dr. Hans-Jürgen Butt, Director, MPIP
Dr. Daniel Keefer, Research Group Leader, MPIP
Prof. Dr. Evangelos Moulas, Professor of Geosciences, JGU Mainz
Jun.-Prof. Dr. Charles Imbusch, Junior Professor of Immunology, University Medical Center Mainz
Prof. Dr. Michael Wand, Professor of Informatics, JGU Mainz
Prof. Dr. Luise Florin, Professor of Virology, University Medical Center Mainz
Prof. Dr. Mathias Kläui, Professor of Physics, JGU Mainz
Dr. Sandra Schick, Group Leader, Institute of Molecular Biology (IMB)
Prof. Dr. Friederike Schmid, Professor of Physics, JGU Mainz
Prof. Dr. Gerhard Jakob, Professor of Physics, JGU Mainz
Jun.-Prof. Dr. Angela Wittmann, Junior Professor of Physics, JGU Mainz
Prof. Dr. Paul Czodrowski, Professor of Pharmaceutical Chemistry, JGU Mainz
Prof. Dr. Peter Baumann, Professor of Biology, JGU Mainz
Prof. Dr. Stefan Kramer, Professor of Informatics, JGU Mainz
Prof. Dr. Paul Blom, Director, MPIP
Dr. Maximilian Sprang, Junior Group Leader, University Medical Center Mainz
Dr. Alice Allen, Research Group Leader, MPIP
Dr. Yair Litman, Research Group Leader, MPIP
Dr. Hongwei Tan, Research Group Leader, MPIP
Dr. Oscar Palomino Hernandez, Junior Principal Investigator, JGU Mainz
Dr. Sam Wilken, Junior Principal Investigator, JGU Mainz
Dr. Uladzimir Barayeu, Research Group Leader, MPIP