08.05.2026
1:30 PM (Pretalk at 1:00 PM) | EOFlows – a non-linear generalization of PCA
Ullrich Köthe
Pretalk by Armand Rousselot starts at 1pm | Structures
Cluster of Excellence |
Philosophenweg 12 gHS
Zoom
Meeting-ID: 935 6549 3662
Password: 928036 | |
21.05.2026
4:15 PM - 5:15 PM | MACE Force Field Models for the Periodic Table
Prof. Gábor Csányi • Director Max Planck Institute for Polymer Research
I will report on our latest efforts to create universally applicable machine learning force fields using the MACE architecture. Large publicly available databases (such as OMAT and OMOL) and large scale GPU compute allow the construction of force field models that cover most of the periodic table and are suitable out of the box for exploration tasks, and in some cases (e.g. organic molecules) for accurate production level simulations. Fine tuning material models with very little effort yields near-DFT accuracy. The latest models, such as MACE-POLAR-1 include electrostatic interactions with some notion of self-consistency. | Organizer:
ELLIS, SIMPLAIX & IWR | Mathematikon • Conference Room, Room 5/104, 5th Floor • Im Neuenheimer Feld 205, 69120 Heidelberg | |
26.05.2026
10:00 AM - 11:30AM | Getting started with generative AI coding tools
Dr. Inga Ulusoy, Dr. Harald Mack,
Generative AI is emerging as a major creative force that supports humans in content creation. AI coding tools can support software development on many levels. In this short course, participants will get started with using GitHub copilot in VSCode as effective coding tools. | Scientific Software Center | Mathematikon Bauteil A, Im Neuenheimer Feld 205, conference room 5/104 | |
27.05.2026
9:00 AM - 1:00 PM | Compact course: Sustainability in Research Software for HPC
Dr. Andreas Baer, KIT
Maximal performance! This used to be the goal for research software for HPC, but sustainability is getting more and more traction and growing importance. This course targets two aspects contributing to sustainable research software for HPC clusters: Firstly, energy and carbon optimization in the usage is outlined to raise awareness and make the participants ready for future HPC systems with energy-budget-based resource grants or efficiency rewarding queuing systems as pioneered by Japans #1 supercomputer Fugaku. Secondly, sustainability in the development process of HPC research software is addressed, where productivity, code quality and carbon efficiency often go hand in hand. The course is specifically targeted to researchers using and developing HPC research software, in all career stages, irrespective of their usage type (e.g. physical simulations, data analysis, AI). It is intended as an interactive course, allowing plenty of time for discussion and exchange on this topic. | Scientific Software Center | Mathematikon Bauteil A, Im Neuenheimer Feld 205, in the conference room 5/104 on the 5th floor | |
| Compact course: Generative AI for writing (research) software
Dr. Inga Ulusoy
Generative AI is emerging as a major creative force that supports humans in content creation. Specifically trained models can support software developers with their software projects and lead to time savings and a shift in what aspects of generating software are more important on a day-to-day basis. In this course, we will learn how to set up and use AI tools in software development projects. Best practices in using such tools, as well as recommendations how to use them efficiently and safely will be introduced. | Scientific Software Center | Mathematikon Bauteil A, Im Neuenheimer Feld 205, seminar room 11 | |
| Workshop "Establishing a knowledge graph community in biomedical science"
Many modern biomedical methods benefit from the availability of prior knowledge about, for example, genes, proteins, or diseases. Knowledge graphs, i.e., representations of prior knowledge in machine-readable graph form, have become the quasi-standard for storing, manipulating, and sharing biomedical prior knowledge.
In this workshop, we will learn about knowledge representations, knowledge graphs, ontologies, and data structures, and put this knowledge to practical use with BioCypher (https://biocypher.org/). The workshop will also contain a module on information fusion, leveraging OntoWeaver (https://ontoweaver.readthedocs.io/en/latest/) to combine data from different sources and join this information into one single graph. Further, we will learn how to utilize generative AI to more generally develop our own data collection, transformation, and combination workflows.
Registration is free and open until May 15th, 2026: https://biocypher.org/community/2026-workshop/
| Inga Ulusoy, Scientific Software Center | INF 205, Mathematikon, 5/104 (Conference Room) | |
16.06.2026
9:30 AM - 1:00 PM | Compact course: Python Packaging
Dr. Liam Keegan
In this course we will learn how to package a Python library, how to publish it on PyPI and on conda-forge, as well as look at more advanced topics like building pre-compiled wheels including c++ extensions using pybind11, and automatically publishing new releases using continuous integration and cibuildwheel. | Scientific Software Center | Mathematikon Bauteil A, Im Neuenheimer Feld 205, in the conference room 5/104 on the 5th floor | |
08.07.2026
9:00 AM - 1:00 PM | Compact course: Intermediate Topics in Version Control with Git
Dr. Dominic Kempf
Applying version control can be a game changer for a collaborative research software project. However, even in projects that already successfully use Git, there is often room for improvement of the employed Git workflows. This workshop tries to delve into collaborative workflows using Git branches and discuss their strengths. Special emphasis is given to the resolution of merge conflicts that may be required in the process of dealing with diverging branches. | Scientific Software Center | Mathematikon, Bauteil A, Im Neuenheimer Feld 205, in the conference room 5/104 | |
| Compact course: Expert Topics in Version Control with Git
Dr. Dominic Kempf
Applying version control can be a game changer for a collaborative research software project. However, even in projects that already successfully use Git, there is often room for improvement of the employed Git workflows. This workshop explores some advanced topics that increase the participants’ repertoire of Git workflows: Bisection, Worktrees, Submodules, Large File Storage and Pre-commit Hooks. Additionally, we showcase invasive methods of modifying a Git repository via Rebase. | Scientific Software Center | Mathematikon Bauteil A, Im Neuenheimer Feld 205, seminar room 11 | |
22.07.2026
9:00 AM - 1:00 PM | Compact course: Continuous Integration with Github Actions
Dr. Dominic Kempf
Continuous Integration (CI) is one of the cornerstones of agile development processes: Before changes are included into the mainline, a number of tests is run automatically to ensure the quality of the software. In this course, we explain how this process is implemented on GitHub.com (GitHub Actions). After a general introduction, participants will work on setting up Github Actions for their own projects. The SSC is available for follow-up consultation work on the CI workflows developed during this course. | Scientific Software Center | Mathematikon Bauteil A, Im Neuenheimer Feld 205 | |
23.07.2026
9:30 AM - 1:00 PM | Compact course: Agentic Test-Driven Development
Dr. Liam Keegan
As agentic coding tools like Claude Code and Codex CLI make generating code faster, validating the correctness of this code becomes more important than ever. In this course you will learn how to apply test-driven development and software testing best practices in the context of agentic software development. By writing tests before the implementation, our test suite not only verifies correctness, but also defines a clear specification of what the code should and should not do. | Scientific Software Center | Mathematikon Bauteil A, Im Neuenheimer Feld 205, in the conference room 5/104 on the 5th floor | |
| Conference: EuCAIF
Workshop | | | |
| IWR School 2026
AI for Science
The summer school is designed for PhD students who want to leverage state-of-the-art AI in their research. Applicants may come from any scientific discipline, including physics, biology, medicine, neuroscience, and climate science.
The school offers a comprehensive overview of key topics in Artificial Intelligence and Machine Learning, including Generative AI, Explainability, Simulation-based Inference, Agentic AI, Robustness and Validation of AI Methods, Vision-Language Models, Self-Supervised Learning, Knowledge Integration, and Causality. In addition to expert lectures, the program features hands-on sessions and best-practice sessions focused on how to use the latest AI tools in research.
Participants are expected to have a solid understanding of the core concepts of machine learning. | Scientific Organizer:
Carsten Rother
Ulrich Köthe
Co-Organizer:
Konrad Zuse School of Excellence in Learning and Intelligent Systems (ELIZA) | Mathematikon
Im Neuenheimer Feld 205
69120 Heidelberg | |
