PDE-Transformer: Efficient and Versatile Transformers for Physics Simulations

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.

Flow Matching for Posterior Inference with Simulator Feedback

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.