Georg Kohl

Georg Kohl, Li-Wei Chen, Nils Thuerey

Simulating turbulent flows is crucial for a wide range of applications, and machine learning-based solvers are gaining increasing relevance. However, achieving temporal stability when generalizing to longer rollout horizons remains a persistent challenge for learned PDE solvers. In this work, we analyze if fully data-driven fluid solvers that utilize an autoregressive rollout based on conditional diffusion models are a viable option to address this challenge. We investigate accuracy, posterior sampling, spectral behavior, and temporal stability, while requiring that methods generalize to flow parameters beyond the training regime. To quantitatively and qualitatively benchmark the performance of various flow prediction approaches, three challenging 2D scenarios including incompressible and transonic flows, as well as isotropic turbulence are employed. We find that even simple diffusion-based approaches can outperform multiple established flow prediction methods in terms of accuracy and temporal stability, while being on par with state-of-the-art stabilization techniques like unrolling at training time. Such traditional architectures are superior in terms of inference speed, however, the probabilistic nature of diffusion approaches allows for inferring multiple predictions that align with the statistics of the underlying physics. Overall, our benchmark contains three carefully chosen data sets that are suitable for probabilistic evaluation alongside various established flow prediction architectures.

Benjamin Holzschuh, Qiang Liu, Georg Kohl et al.

We introduce PDE-Transformer, an improved transformer-based architecture for surrogate modeling of physics simulations on regular grids. We combine recent architectural improvements of diffusion transformers with adjustments specific for large-scale simulations to yield a more scalable and versatile general-purpose transformer architecture, which can be used as the backbone for building large-scale foundation models in physical sciences. We demonstrate that our proposed architecture outperforms state-of-the-art transformer architectures for computer vision on a large dataset of 16 different types of PDEs. We propose to embed different physical channels individually as spatio-temporal tokens, which interact via channel-wise self-attention. This helps to maintain a consistent information density of tokens when learning multiple types of PDEs simultaneously. We demonstrate that our pre-trained models achieve improved performance on several challenging downstream tasks compared to training from scratch and also beat other foundation model architectures for physics simulations.

Benjamin Holzschuh, Georg Kohl, Florian Redinger et al.

We present a scalable framework for learning deterministic and probabilistic neural surrogates for high-resolution 3D physics simulations. We introduce a hybrid CNN-Transformer backbone architecture targeted for 3D physics simulations, which significantly outperforms existing architectures in terms of speed and accuracy. Our proposed network can be pretrained on small patches of the simulation domain, which can be fused to obtain a global solution, optionally guided via a fast and scalable sequence-to-sequence model to include long-range dependencies. This setup allows for training large-scale models with reduced memory and compute requirements for high-resolution datasets. We evaluate our backbone architecture against a large set of baseline methods with the objective to simultaneously learn the dynamics of 14 different types of PDEs in 3D. We demonstrate how to scale our model to high-resolution isotropic turbulence with spatial resolutions of up to $512^3$. Finally, we demonstrate the versatility of our network by training it as a diffusion model to produce probabilistic samples of highly turbulent 3D channel flows across varying Reynolds numbers, accurately capturing the underlying flow statistics.

Georg Kohl, Li-Wei Chen, Nils Thuerey

Simulations that produce three-dimensional data are ubiquitous in science, ranging from fluid flows to plasma physics. We propose a similarity model based on entropy, which allows for the creation of physically meaningful ground truth distances for the similarity assessment of scalar and vectorial data, produced from transport and motion-based simulations. Utilizing two data acquisition methods derived from this model, we create collections of fields from numerical PDE solvers and existing simulation data repositories. Furthermore, a multiscale CNN architecture that computes a volumetric similarity metric (VolSiM) is proposed. To the best of our knowledge this is the first learning method inherently designed to address the challenges arising for the similarity assessment of high-dimensional simulation data. Additionally, the tradeoff between a large batch size and an accurate correlation computation for correlation-based loss functions is investigated, and the metric's invariance with respect to rotation and scale operations is analyzed. Finally, the robustness and generalization of VolSiM is evaluated on a large range of test data, as well as a particularly challenging turbulence case study, that is close to potential real-world applications.