Recent advancements in neural operator learning are paving the way for transformative innovations in fields such as automotive aerodynamics. However, key challenges must be overcome before neural network-based simulation surrogates can be implemented at an industry scale. First, surrogates must become scalable to large surface and volume meshes, especially when using raw geometry inputs only, i.e., without relying on the simulation mesh. Second, surrogates must be trainable with a limited number of high-fidelity numerical simulation samples while still reaching the required performance levels. To this end, we introduce Geometry-preserving Universal Physics Transformer (GP-UPT), which separates geometry encoding and physics predictions, ensuring flexibility with respect to geometry representations and surface sampling strategies. GP-UPT enables independent scaling of the respective parts of the model according to practical requirements, offering scalable solutions to open challenges. GP-UPT circumvents the creation of high-quality simulation meshes, enables accurate 3D velocity field predictions at 20 million mesh cells, and excels in transfer learning from low-fidelity to high-fidelity simulation datasets, requiring less than half of the high-fidelity data to match the performance of models trained from scratch.

Foundation models (FMs) are pre-trained on large-scale datasets and then fine-tuned on a downstream task for a specific application. The most successful and most commonly used fine-tuning method is to update the pre-trained weights via a low-rank adaptation (LoRA). LoRA introduces new weight matrices that are usually initialized at random with a uniform rank distribution across the model weights. Recent works focus on different initialization schemes or the learning of adaptive ranks during fine-tuning. Both approaches have only been investigated in isolation, resulting in slow convergence or a uniform rank distribution, in turn leading to suboptimal performance. We propose to improve LoRA by initializing the new weights in a data-driven manner by computing singular value decomposition (SVD) on minibatches of activation vectors. Then, we initialize the LoRA matrices with the obtained right-singular vectors and redistribute ranks among all weight matrices to provably store the maximum amount of information of the downstream data in the newly introduced weights. In this way, only what information to maintain or neglect during the fine-tuning process needs to be learned. We call our new method $\textbf{E}$xplained $\textbf{V}$ariance $\textbf{A}$daptation (EVA). We apply EVA to a variety of fine-tuning tasks ranging from language generation and understanding to image classification and reinforcement learning. EVA exhibits faster convergence than competitors and achieves the highest average score across a multitude of tasks per domain while reducing the number of trainable parameters through rank redistribution.

Advancements in computing power have made it possible to numerically simulate large-scale fluid-mechanical and/or particulate systems, many of which are integral to core industrial processes. Among the different numerical methods available, the discrete element method (DEM) provides one of the most accurate representations of a wide range of physical systems involving granular and discontinuous materials. Consequently, DEM has become a widely accepted approach for tackling engineering problems connected to granular flows and powder mechanics. Additionally, DEM can be integrated with grid-based computational fluid dynamics (CFD) methods, enabling the simulation of chemical processes taking place, e.g., in fluidized beds. However, DEM is computationally intensive because of the intrinsic multiscale nature of particulate systems, restricting simulation duration or number of particles. Towards this end, NeuralDEM presents an end-to-end approach to replace slow numerical DEM routines with fast, adaptable deep learning surrogates. NeuralDEM is capable of picturing long-term transport processes across different regimes using macroscopic observables without any reference to microscopic model parameters. First, NeuralDEM treats the Lagrangian discretization of DEM as an underlying continuous field, while simultaneously modeling macroscopic behavior directly as additional auxiliary fields. Second, NeuralDEM introduces multi-branch neural operators scalable to real-time modeling of industrially-sized scenarios - from slow and pseudo-steady to fast and transient. Such scenarios have previously posed insurmountable challenges for deep learning models. Notably, NeuralDEM faithfully models coupled CFD-DEM fluidized bed reactors of 160k CFD cells and 500k DEM particles for trajectories of 28s. NeuralDEM will open many new doors to advanced engineering and much faster process cycles.

Transformers are widely used as generic backbones in computer vision, despite initially introduced for natural language processing. Recently, the Long Short-Term Memory (LSTM) has been extended to a scalable and performant architecture - the xLSTM - which overcomes long-standing LSTM limitations via exponential gating and parallelizable matrix memory structure. In this report, we introduce Vision-LSTM (ViL), an adaption of the xLSTM building blocks to computer vision. ViL comprises a stack of xLSTM blocks where odd blocks process the sequence of patch tokens from top to bottom while even blocks go from bottom to top. Experiments show that ViL holds promise to be further deployed as new generic backbone for computer vision architectures.

Neural operators, serving as physics surrogate models, have recently gained increased interest. With ever increasing problem complexity, the natural question arises: what is an efficient way to scale neural operators to larger and more complex simulations - most importantly by taking into account different types of simulation datasets. This is of special interest since, akin to their numerical counterparts, different techniques are used across applications, even if the underlying dynamics of the systems are similar. Whereas the flexibility of transformers has enabled unified architectures across domains, neural operators mostly follow a problem specific design, where GNNs are commonly used for Lagrangian simulations and grid-based models predominate Eulerian simulations. We introduce Universal Physics Transformers (UPTs), an efficient and unified learning paradigm for a wide range of spatio-temporal problems. UPTs operate without grid- or particle-based latent structures, enabling flexibility and scalability across meshes and particles. UPTs efficiently propagate dynamics in the latent space, emphasized by inverse encoding and decoding techniques. Finally, UPTs allow for queries of the latent space representation at any point in space-time. We demonstrate diverse applicability and efficacy of UPTs in mesh-based fluid simulations, and steady-state Reynolds averaged Navier-Stokes simulations, and Lagrangian-based dynamics.

We introduce MIM (Masked Image Modeling)-Refiner, a contrastive learning boost for pre-trained MIM models. The motivation behind MIM-Refiner is rooted in the insight that optimal representations within MIM models generally reside in intermediate layers. Accordingly, MIM-Refiner leverages multiple contrastive heads that are connected to diverse intermediate layers. In each head, a modified nearest neighbor objective helps to construct respective semantic clusters. The refinement process is short but effective. Within a few epochs, we refine the features of MIM models from subpar to state-of-the-art, off-the-shelf features. Refining a ViT-H, pre-trained with data2vec 2.0 on ImageNet-1K, achieves new state-of-the-art results in linear probing (84.7%) and low-shot classification among models that are pre-trained on ImageNet-1K. In ImageNet-1K 1-shot classification, MIM-Refiner sets a new state-of-the-art of 64.2%, outperforming larger models that were trained on up to 2000x more data such as DINOv2-g, OpenCLIP-G and MAWS-6.5B. Project page: https://ml-jku.github.io/MIM-Refiner

Masked Image Modeling (MIM) methods, like Masked Autoencoders (MAE), efficiently learn a rich representation of the input. However, for adapting to downstream tasks, they require a sufficient amount of labeled data since their rich features code not only objects but also less relevant image background. In contrast, Instance Discrimination (ID) methods focus on objects. In this work, we study how to combine the efficiency and scalability of MIM with the ability of ID to perform downstream classification in the absence of large amounts of labeled data. To this end, we introduce Masked Autoencoder Contrastive Tuning (MAE-CT), a sequential approach that utilizes the implicit clustering of the Nearest Neighbor Contrastive Learning (NNCLR) objective to induce abstraction in the topmost layers of a pre-trained MAE. MAE-CT tunes the rich features such that they form semantic clusters of objects without using any labels. Notably, MAE-CT does not rely on hand-crafted augmentations and frequently achieves its best performances while using only minimal augmentations (crop & flip). Further, MAE-CT is compute efficient as it requires at most 10% overhead compared to MAE re-training. Applied to large and huge Vision Transformer (ViT) models, MAE-CT excels over previous self-supervised methods trained on ImageNet in linear probing, k-NN and low-shot classification accuracy as well as in unsupervised clustering accuracy. With ViT-H/16 MAE-CT achieves a new state-of-the-art in linear probing of 82.2%.