4th SIMPLAIX Workshop on Machine Learning for Multiscale Molecular Modeling
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Workshop
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Studio Villa Bosch Heidelberg, Schloss-Wolfsbrunnenweg 33, 69118 Heidelberg
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Description
SIMPLAIX is a cooperation between the Heidelberg Institute for Theoretical Studies (HITS), the Karlsruhe Institute of Technology (KIT) and Heidelberg University, with the Max Planck Institute for Polymer Research (MPIP) as an additional partner for the second phase, focussed on bridging scales from (bio)molecules to molecular materials by multiscale simulation and machine learning (www.simplaix.org). RTG 2450 is a DFG-funded research graduate school at KIT on “Tailored Scale-Bridging Approaches to Computational Nanoscience” (https://www.compnano.kit.edu/index.php).
The Fourth SIMPLAIX Workshop on “Machine Learning for Multiscale Molecular Modeling” is again jointly organized by SIMPLAIX and the RTG 2450.
The first three SIMPLAIX workshops took place in May 2023, 2024 and 2025 (https://simplaix-workshop2023.h-its.org, https://simplaix-workshop2024.h-its.org/ and https://simplaix-workshop2025.h-its.org/). Similarly, the aim of this fourth workshop is to bring together scientists working in this vibrant field to share their research and discuss current challenges in an informal atmosphere.
Registration for this event is now open. Registration deadline is 10 April 2026.
Confirmed speakers:
- Ilyes Batatia, University of Cambridge, UK
- Patrick Bryant, Science for Life Laboratory, Stockholm University, Sweden
- Bingqing Cheng, College of Chemistry, UC Berkeley, USA
- Qiang Cui, Department of Chemistry, Boston University, USA
- Fernanda Duarte, Department of Chemistry, University of Oxford, UK
- Luca Ghiringhelli, Scientific Computing Center, Karlsruhe Institute of Technology, Germany
- Yair Litmann, Max Planck Institute for Polymer Research, Mainz, Germany
- Ben Murrell, Department of Microbiology, Tumor and Cell Biology, Karolinska, Stockholm, Sweden
- Martin Stoehr, Department of Chemistry, Stanford University, USA
- Pratyush Tiwary, Department of Chemistry & Biochemistry, University of Maryland, USA
- Alexandre Tkatchenko, Department of Physics & Materials Science, University of Luxembourg
- Alexander Tong, AITHYRA Research Institute for Biomedical Artificial Intelligence, Vienna, Austria
