Benjamin Holzschuh

Benjamin J. Holzschuh, Simona Vegetti, Nils Thuerey

We propose to solve inverse problems involving the temporal evolution of physics systems by leveraging recent advances from diffusion models. Our method moves the system's current state backward in time step by step by combining an approximate inverse physics simulator and a learned correction function. A central insight of our work is that training the learned correction with a single-step loss is equivalent to a score matching objective, while recursively predicting longer parts of the trajectory during training relates to maximum likelihood training of a corresponding probability flow. We highlight the advantages of our algorithm compared to standard denoising score matching and implicit score matching, as well as fully learned baselines for a wide range of inverse physics problems. The resulting inverse solver has excellent accuracy and temporal stability and, in contrast to other learned inverse solvers, allows for sampling the posterior of the solutions.

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.

Benjamin Holzschuh, Nils Thuerey

Flow-based generative modeling is a powerful tool for solving inverse problems in physical sciences that can be used for sampling and likelihood evaluation with much lower inference times than traditional methods. We propose to refine flows with additional control signals based on a simulator. Control signals can include gradients and a problem-specific cost function if the simulator is differentiable, or they can be fully learned from the simulator output. In our proposed method, we pretrain the flow network and include feedback from the simulator exclusively for finetuning, therefore requiring only a small amount of additional parameters and compute. We motivate our design choices on several benchmark problems for simulation-based inference and evaluate flow matching with simulator feedback against classical MCMC methods for modeling strong gravitational lens systems, a challenging inverse problem in astronomy. We demonstrate that including feedback from the simulator improves the accuracy by $53\%$, making it competitive with traditional techniques while being up to $67$x faster for inference.