“SIMPLAIX” has officially started: In this new collaboration, researchers from the Heidelberg Institute for Theoretical Studies (HITS), Heidelberg University, and the Karlsruhe Institute of Technology (KIT) pool their expertise in machine learning to address challenges in the computer simulation of biomolecules and molecular materials. The collaboration is enabled by the Klaus Tschira Foundation. On April 12, 2022, the SIMPLAIX inaugural symposium took place at the Studio Villa Bosch in Heidelberg, with project members and representatives of all three institutions participating. In this hybrid meeting, 45 participants attended the event in person, while another 30 people joined via videoconference. “SIMPLAIX will enable us to collaborate on interdisciplinary, interinstitutional research projects”, said SIMPLAIX spokesperson Rebecca Wade (HITS), who chaired the event and gave an introduction to the structural and scientific aspects of the collaboration. “By combining machine learning and simulation approaches, we expect to gain novel insights into scale-bridging molecular phenomena in complex biomolecules and molecular materials that will ultimately lead to new approaches to molecular design.”