Machine learning and classical simulation traditionally follow different modelling paradigms. PN 6 investigated how both could be combined to develop data-integrated methods capable of addressing simulation problems that neither approach could solve as effectively on its own. A particular focus was on adapting machine-learning methods to the specific characteristics of simulation data and incorporating physical constraints, symmetries and prior knowledge.
The research also explored the reciprocal relationship between simulation and machine learning: simulations could provide additional training data for learning methods, while machine learning could support modelling, prediction and the analysis of complex simulation results. Visualization and visual analytics played an important role in making machine-learning methods more understandable and enabling users to explore and interact with them.
Research Focus
The research addressed three closely connected questions:
- Machine Learning for Simulation: How could machine learning be adapted to simulation problems while incorporating physical constraints and prior knowledge?
- Simulation for Machine Learning: How could simulation data complement experimental and real-world data to improve machine-learning methods?
- Visualization and Machine Learning: How could visualization help users understand and control machine-learning methods – and how could machine learning, in turn, support data-integrated visualization?
Projects
| Greedy deep kernel methods for data-based-modelling in Biomechanics | Bernard Haasdonk (Syn Schmitt) |
| Towards parameter-dependent data-enriched physics-informed machine learning | Dirk Pflüger (Bernard Haasdonk, Holger Steeb) |
| Gaussian process techniques for differential equations | Ingo Steinwart (Wolfgang Nowak) |
| Visual analytics for machine learning | Daniel Weiskopf (Ngoc Thang Vu) |
| Interpretable and explainable cognitive-inspired machine learning systems | Ngoc Thang Vu (Daniel Weiskopf, Mathias Niepert) |
| Visual data science to master complex simulation ensembles | Michael Sedlmair |
| Generalization and robustness of learned simulators (GRLSim) | Mathias Niepert (Paul Bürkner) |
| Data-integrated simulation of interactive behaviour | Andreas Bulling (Mathias Niepert) |
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Resource-efficient domain adaptation and simulation-enhanced learning in spatiotemporal data
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Alina Roitberg (David Remy)
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Machine learning and reservoir computing with many-body dynamics
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Knowledge for contextualization of machine learning and simulation (KnoCS)
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Steffen Staab (Mathias Niepert)
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Design of physics-aware neural networks: Symmetry constraints
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Felix Fritzen, Steffen Staab
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Knowledge-based machine learning to extend scientific knowledge
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Steffen Staab, Wolfgang Nowak
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Deep greedy kernel methods for submodel coupling in fluid- and biomechanics
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Bernard Haasdonk (Andrea Beck, Syn Schmitt)
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Surrogate modelling by simulation-enhanced machine learning
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Dirk Pflüger (Bernard Haasdonk)
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Understanding physical constraints in machine learning for simulation
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Ingo Steinwart (Daniel Weiskopf)
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Visual analytics for deep learning
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Daniel Weiskopf (Ngoc Thang Vu)
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Data-integrated simulation of human perception and cognition
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Ngoc Thang Vu (Andreas Bulling)
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Machine Learning for Data-driven Visualization (ML4Vis)
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Thomas Ertl (Ingo Steinwart)
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Machine learning for Bayesian model building (M4LBMB)
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Michael Sedlmair
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Visual data science to master complex simulation ensembles
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Thomas Ertl, Michael Sedlmair (Steffen Frey (University of Groning), Helwig Hauser (University of Bergen)
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Analytical models combined with data-driven techniques in dynamic Compton scattering tomography
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Gael Rigaud
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Simulation-Based Prior Distributions for Bayesian Models (SBPriors)
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Christian Bürkner (Mathias Niepert)
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Science-constrained learning
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Luiz Chamon (Mathias Niepert)
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Associated projects
| Advanced learning strategies for potential energy surfaces applied to organic electrolytes | Christian Holm, Johannes Kästner |
| A theory of collective variables for learning systems | Christian Holm |
| Investigation of chemical reactivity by machine learning techniques | Johannes Kästner |
| Improving the predictability of interfacial phenomena - Description of complex drop-wall interactions in the interaction of experiments, direct numerical simulations and innovative modelling approaches based on artificial intelligence | Kathrin Schulte |
| Unified diagnostic evaluation of physics-based, data-driven and hybrid hydrological models based on information theory | Anneli Guthke |
Project Network Coordinators
Dirk Pflüger
Prof. Dr. rer. nat.Scientific Computing | Vice-Head of GS SimTech
Ingo Steinwart
Univ.-Prof. Dr. rer. nat.Stochastics
Mathias Niepert
Prof. Dr.Machine Learning for Simulation Science