Molecular mechanisms and the rational design of molecules and materials for specific applications have traditionally been explored using physics-based modeling and simulations. These methods have revolutionized modern science and technology. However, they reach their limits when it comes to mapping, exploring, and analyzing the infinitely complex and variable structures and properties of molecular systems over the wide range of relevant scales. Here, data-driven and machine learning methods offer a promising approach.
This is why the Heidelberg Institute for Theoretical Studies (HITS), Heidelberg University, and the Karlsruhe Institute of Technology (KIT) launched the SIMPLAIX collaboration in 2021. They combine the expertise of the three partner institutions to address the challenges of bridging scales in simulating biomolecules and molecular materials through multiscale simulation and machine learning.
Along with collaborative research projects, the first years saw well-attended international workshops and many internal meetings, a remarkable number of publications and several awards for SIMPLAIX PIs, among them an ERC Advanced Grant and a DFG Heinz-Maier Leibnitz Prize.
After a successful evaluation, SIMPLAIX has started its second phase, gaining additional strength by the addition of a new associate partner: The Max Planck Institute for Polymer research (MPIP) in Mainz. With 10 principal investigators (PIs) and 8 projects, SIMPLAIX will evolve and broaden the cross-disciplinary and cross-institutional scientific collaborations in the research projects.
In addition, the highly successful SIMPLAIX workshop series will continue in May 2026. The registration is open: https://simplaix-workshop2026.h-its.org/. This year’s workshop will be jointly organized with RTG 2450, a DFG-funded research graduate school at KIT.
SIMPLAIX is coordinated by HITS researcher Rebecca Wade, supported by HITS Alumna Frauke Gräter, now Director at the MPIP. The Klaus Tschira Foundation provides financial support which is complemented by the four participating institutions.
More information: www.simplaix.org