Richard Kurle

Richard Kurle, Ralf Herbrich, Tim Januschowski et al. · amazon-science

Variational Bayesian posterior inference often requires simplifying approximations such as mean-field parametrisation to ensure tractability. However, prior work has associated the variational mean-field approximation for Bayesian neural networks with underfitting in the case of small datasets or large model sizes. In this work, we show that invariances in the likelihood function of over-parametrised models contribute to this phenomenon because these invariances complicate the structure of the posterior by introducing discrete and/or continuous modes which cannot be well approximated by Gaussian mean-field distributions. In particular, we show that the mean-field approximation has an additional gap in the evidence lower bound compared to a purpose-built posterior that takes into account the known invariances. Importantly, this invariance gap is not constant; it vanishes as the approximation reverts to the prior. We proceed by first considering translation invariances in a linear model with a single data point in detail. We show that, while the true posterior can be constructed from a mean-field parametrisation, this is achieved only if the objective function takes into account the invariance gap. Then, we transfer our analysis of the linear model to neural networks. Our analysis provides a framework for future work to explore solutions to the invariance problem.

Alexej Klushyn, Richard Kurle, Maximilian Soelch et al.

Deep state-space models (DSSMs) enable temporal predictions by learning the underlying dynamics of observed sequence data. They are often trained by maximising the evidence lower bound. However, as we show, this does not ensure the model actually learns the underlying dynamics. We therefore propose a constrained optimisation framework as a general approach for training DSSMs. Building upon this, we introduce the extended Kalman VAE (EKVAE), which combines amortised variational inference with classic Bayesian filtering/smoothing to model dynamics more accurately than RNN-based DSSMs. Our results show that the constrained optimisation framework significantly improves system identification and prediction accuracy on the example of established state-of-the-art DSSMs. The EKVAE outperforms previous models w.r.t. prediction accuracy, achieves remarkable results in identifying dynamical systems, and can furthermore successfully learn state-space representations where static and dynamic features are disentangled.

Stephan Rabanser, Tim Januschowski, Kashif Rasul et al.

We introduce a novel, practically relevant variation of the anomaly detection problem in multi-variate time series: intrinsic anomaly detection. It appears in diverse practical scenarios ranging from DevOps to IoT, where we want to recognize failures of a system that operates under the influence of a surrounding environment. Intrinsic anomalies are changes in the functional dependency structure between time series that represent an environment and time series that represent the internal state of a system that is placed in said environment. We formalize this problem, provide under-studied public and new purpose-built data sets for it, and present methods that handle intrinsic anomaly detection. These address the short-coming of existing anomaly detection methods that cannot differentiate between expected changes in the system's state and unexpected ones, i.e., changes in the system that deviate from the environment's influence. Our most promising approach is fully unsupervised and combines adversarial learning and time series representation learning, thereby addressing problems such as label sparsity and subjectivity, while allowing to navigate and improve notoriously problematic anomaly detection data sets.

Maximilian Beck, Korbinian Pöppel, Phillip Lippe et al.

Recent breakthroughs in solving reasoning, math and coding problems with Large Language Models (LLMs) have been enabled by investing substantial computation budgets at inference time. Therefore, inference speed is one of the most critical properties of LLM architectures, and there is a growing need for LLMs that are efficient and fast at inference. Recently, LLMs built on the xLSTM architecture have emerged as a powerful alternative to Transformers, offering linear compute scaling with sequence length and constant memory usage, both highly desirable properties for efficient inference. However, such xLSTM-based LLMs have yet to be scaled to larger models and assessed and compared with respect to inference speed and efficiency. In this work, we introduce xLSTM 7B, a 7-billion-parameter LLM that combines xLSTM's architectural benefits with targeted optimizations for fast and efficient inference. Our experiments demonstrate that xLSTM 7B achieves performance on downstream tasks comparable to other similar-sized LLMs, while providing significantly faster inference speeds and greater efficiency compared to Llama- and Mamba-based LLMs. These results establish xLSTM 7B as the fastest and most efficient 7B LLM, offering a solution for tasks that require large amounts of test-time computation. Our work highlights xLSTM's potential as a foundational architecture for methods building on heavy use of LLM inference. Our model weights, model code and training code are open-source.

Fabian Paischer, Leo Cotteleer, Yann Dreze et al.

The widespread use of neural surrogates in automotive aerodynamics, enabled by datasets such as DrivAerML and DrivAerNet++, has primarily focused on bluff-body flows with large wakes. Extending these methods to aerospace, particularly in the transonic regime, remains challenging due to the high level of non-linearity of compressible flows and 3D effects such as wingtip vortices. Existing aerospace datasets predominantly focus on 2D airfoils, neglecting these critical 3D phenomena. To address this gap, we present a new dataset of CFD simulations for 3D wings in the transonic regime. The dataset comprises volumetric and surface-level fields for around $30,000$ samples with unique geometry and inflow conditions. This allows computation of lift and drag coefficients, providing a foundation for data-driven aerodynamic optimization of the drag-lift Pareto front. We evaluate several state-of-the-art neural surrogates on our dataset, including Transolver and AB-UPT, focusing on their out-of-distribution (OOD) generalization over geometry and inflow variations. AB-UPT demonstrates strong performance for transonic flowfields and reproduces physically consistent drag-lift Pareto fronts even for unseen wing configurations. Our results demonstrate that AB-UPT can approximate drag-lift Pareto fronts for unseen geometries, highlighting its potential as an efficient and effective tool for rapid aerodynamic design exploration. To facilitate future research, we open-source our dataset at https://huggingface.co/datasets/EmmiAI/Emmi-Wing.

Benedikt Alkin, Maurits Bleeker, Richard Kurle et al.

Recent advances in neural surrogate modeling offer the potential for transformative innovations in applications such as automotive aerodynamics. Yet, industrial-scale problems often involve volumetric meshes with cell counts reaching 100 million, presenting major scalability challenges. Complex geometries further complicate modeling through intricate surface-volume interactions, while quantities such as vorticity are highly nonlinear and must satisfy strict divergence-free constraints. To address these requirements, we introduce AB-UPT as a novel modeling scheme for building neural surrogates for CFD simulations. AB-UPT is designed to: (i) decouple geometry encoding and prediction tasks via multi-branch operators; (ii) enable scalability to high-resolution outputs via neural simulation in a low-dimensional latent space, coupled with anchored neural field decoders to predict high-fidelity outputs; (iii) enforce physics consistency by a divergence-free formulation. We show that AB-UPT yields state-of-the-art predictive accuracy of surface and volume fields on automotive CFD simulations ranging from 33 thousand up to 150 million mesh cells. Furthermore, our anchored neural field architecture enables the enforcement of hard physical constraints on the physics predictions without degradation in performance, exemplified by modeling divergence-free vorticity fields. Notably, the proposed models can be trained on a single GPU in less than a day and predict industry-standard surface and volume fields within seconds. Additionally, we show that the flexible design of our method enables neural simulation from a CAD geometry alone, thereby eliminating the need for costly CFD meshing procedures for inference.

Benedikt Alkin, Richard Kurle, Louis Serrano et al.

The recently proposed Anchored-Branched Universal Physics Transformers (AB-UPT) shows strong capabilities to replicate automotive computational fluid dynamics simulations requiring orders of magnitudes less compute than traditional numerical solvers. In this technical report, we add two new datasets to the body of empirically evaluated use-cases of AB-UPT, combining high-quality data generation with state-of-the-art neural surrogates. Both datasets were generated with the Luminary Cloud platform containing automotives (SHIFT-SUV) and aircrafts (SHIFT-Wing). We start by detailing the data generation. Next, we show favorable performances of AB-UPT against previous state-of-the-art transformer-based baselines on both datasets, followed by extensive qualitative and quantitative evaluations of our best AB-UPT model. AB-UPT shows strong performances across the board. Notably, it obtains near perfect prediction of integrated aerodynamic forces within seconds from a simple isotopically tesselate geometry representation and is trainable within a day on a single GPU, paving the way for industry-scale applications.

Richard Kurle, Alexej Klushyn, Ralf Herbrich

We introduce a new method for learning Bayesian neural networks, treating them as a stack of multivariate Bayesian linear regression models. The main idea is to infer the layerwise posterior exactly if we know the target outputs of each layer. We define these pseudo-targets as the layer outputs from the forward pass, updated by the backpropagated gradients of the objective function. The resulting layerwise posterior is a matrix-normal distribution with a Kronecker-factorized covariance matrix, which can be efficiently inverted. Our method extends to the stochastic mini-batch setting using an exponential moving average over natural-parameter terms, thus gradually forgetting older data. The method converges in few iterations and performs as well as or better than leading Bayesian neural network methods on various regression, classification, and out-of-distribution detection benchmarks.

Abdul Fatir Ansari, Konstantinos Benidis, Richard Kurle et al.

Many complex time series can be effectively subdivided into distinct regimes that exhibit persistent dynamics. Discovering the switching behavior and the statistical patterns in these regimes is important for understanding the underlying dynamical system. We propose the Recurrent Explicit Duration Switching Dynamical System (RED-SDS), a flexible model that is capable of identifying both state- and time-dependent switching dynamics. State-dependent switching is enabled by a recurrent state-to-switch connection and an explicit duration count variable is used to improve the time-dependent switching behavior. We demonstrate how to perform efficient inference using a hybrid algorithm that approximates the posterior of the continuous states via an inference network and performs exact inference for the discrete switches and counts. The model is trained by maximizing a Monte Carlo lower bound of the marginal log-likelihood that can be computed efficiently as a byproduct of the inference routine. Empirical results on multiple datasets demonstrate that RED-SDS achieves considerable improvement in time series segmentation and competitive forecasting performance against the state of the art.

Alexej Klushyn, Nutan Chen, Richard Kurle et al.

We propose to learn a hierarchical prior in the context of variational autoencoders to avoid the over-regularisation resulting from a standard normal prior distribution. To incentivise an informative latent representation of the data, we formulate the learning problem as a constrained optimisation problem by extending the Taming VAEs framework to two-level hierarchical models. We introduce a graph-based interpolation method, which shows that the topology of the learned latent representation corresponds to the topology of the data manifold---and present several examples, where desired properties of latent representation such as smoothness and simple explanatory factors are learned by the prior.

Richard Kurle, Stephan Günnemann, Patrick van der Smagt

Learning from multiple sources of information is an important problem in machine-learning research. The key challenges are learning representations and formulating inference methods that take into account the complementarity and redundancy of various information sources. In this paper we formulate a variational autoencoder based multi-source learning framework in which each encoder is conditioned on a different information source. This allows us to relate the sources via the shared latent variables by computing divergence measures between individual source's posterior approximations. We explore a variety of options to learn these encoders and to integrate the beliefs they compute into a consistent posterior approximation. We visualise learned beliefs on a toy dataset and evaluate our methods for learning shared representations and structured output prediction, showing trade-offs of learning separate encoders for each information source. Furthermore, we demonstrate how conflict detection and redundancy can increase robustness of inference in a multi-source setting.

Nutan Chen, Alexej Klushyn, Richard Kurle et al.

Neural samplers such as variational autoencoders (VAEs) or generative adversarial networks (GANs) approximate distributions by transforming samples from a simple random source---the latent space---to samples from a more complex distribution represented by a dataset. While the manifold hypothesis implies that the density induced by a dataset contains large regions of low density, the training criterions of VAEs and GANs will make the latent space densely covered. Consequently points that are separated by low-density regions in observation space will be pushed together in latent space, making stationary distances poor proxies for similarity. We transfer ideas from Riemannian geometry to this setting, letting the distance between two points be the shortest path on a Riemannian manifold induced by the transformation. The method yields a principled distance measure, provides a tool for visual inspection of deep generative models, and an alternative to linear interpolation in latent space. In addition, it can be applied for robot movement generalization using previously learned skills. The method is evaluated on a synthetic dataset with known ground truth; on a simulated robot arm dataset; on human motion capture data; and on a generative model of handwritten digits.