Simulating dynamic physical interactions is a critical challenge across multiple scientific domains, with applications ranging from robotics to material science. For mesh-based simulations, Graph Network Simulators (GNSs) pose an efficient alternative to traditional physics-based simulators. Their inherent differentiability and speed make them particularly well-suited for inverse design problems. Yet, adapting to new tasks from limited available data is an important aspect for real-world applications that current methods struggle with. We frame mesh-based simulation as a meta-learning problem and use a recent Bayesian meta-learning method to improve GNSs adaptability to new scenarios by leveraging context data and handling uncertainties. Our approach, latent task-specific graph network simulator, uses non-amortized task posterior approximations to sample latent descriptions of unknown system properties. Additionally, we leverage movement primitives for efficient full trajectory prediction, effectively addressing the issue of accumulating errors encountered by previous auto-regressive methods. We validate the effectiveness of our approach through various experiments, performing on par with or better than established baseline methods. Movement primitives further allow us to accommodate various types of context data, as demonstrated through the utilization of point clouds during inference. By combining GNSs with meta-learning, we bring them closer to real-world applicability, particularly in scenarios with smaller datasets.

Bayesian deep learning (BDL) is a promising approach to achieve well-calibrated predictions on distribution-shifted data. Nevertheless, there exists no large-scale survey that evaluates recent SOTA methods on diverse, realistic, and challenging benchmark tasks in a systematic manner. To provide a clear picture of the current state of BDL research, we evaluate modern BDL algorithms on real-world datasets from the WILDS collection containing challenging classification and regression tasks, with a focus on generalization capability and calibration under distribution shift. We compare the algorithms on a wide range of large, convolutional and transformer-based neural network architectures. In particular, we investigate a signed version of the expected calibration error that reveals whether the methods are over- or under-confident, providing further insight into the behavior of the methods. Further, we provide the first systematic evaluation of BDL for fine-tuning large pre-trained models, where training from scratch is prohibitively expensive. Finally, given the recent success of Deep Ensembles, we extend popular single-mode posterior approximations to multiple modes by the use of ensembles. While we find that ensembling single-mode approximations generally improves the generalization capability and calibration of the models by a significant margin, we also identify a failure mode of ensembles when finetuning large transformer-based language models. In this setting, variational inference based approaches such as last-layer Bayes By Backprop outperform other methods in terms of accuracy by a large margin, while modern approximate inference algorithms such as SWAG achieve the best calibration.

Variational inference with Gaussian mixture models (GMMs) enables learning of highly tractable yet multi-modal approximations of intractable target distributions with up to a few hundred dimensions. The two currently most effective methods for GMM-based variational inference, VIPS and iBayes-GMM, both employ independent natural gradient updates for the individual components and their weights. We show for the first time, that their derived updates are equivalent, although their practical implementations and theoretical guarantees differ. We identify several design choices that distinguish both approaches, namely with respect to sample selection, natural gradient estimation, stepsize adaptation, and whether trust regions are enforced or the number of components adapted. We argue that for both approaches, the quality of the learned approximations can heavily suffer from the respective design choices: By updating the individual components using samples from the mixture model, iBayes-GMM often fails to produce meaningful updates to low-weight components, and by using a zero-order method for estimating the natural gradient, VIPS scales badly to higher-dimensional problems. Furthermore, we show that information-geometric trust-regions (used by VIPS) are effective even when using first-order natural gradient estimates, and often outperform the improved Bayesian learning rule (iBLR) update used by iBayes-GMM. We systematically evaluate the effects of design choices and show that a hybrid approach significantly outperforms both prior works. Along with this work, we publish our highly modular and efficient implementation for natural gradient variational inference with Gaussian mixture models, which supports 432 different combinations of design choices, facilitates the reproduction of all our experiments, and may prove valuable for the practitioner.

Policy gradient methods are powerful reinforcement learning algorithms and have been demonstrated to solve many complex tasks. However, these methods are also data-inefficient, afflicted with high variance gradient estimates, and frequently get stuck in local optima. This work addresses these weaknesses by combining recent improvements in the reuse of off-policy data and exploration in parameter space with deterministic behavioral policies. The resulting objective is amenable to standard neural network optimization strategies like stochastic gradient descent or stochastic gradient Hamiltonian Monte Carlo. Incorporation of previous rollouts via importance sampling greatly improves data-efficiency, whilst stochastic optimization schemes facilitate the escape from local optima. We evaluate the proposed approach on a series of continuous control benchmark tasks. The results show that the proposed algorithm is able to successfully and reliably learn solutions using fewer system interactions than standard policy gradient methods.

Many practical applications of machine learning require data-efficient black-box function optimization, e.g., to identify hyperparameters or process settings. However, readily available algorithms are typically designed to be universal optimizers and are, thus, often suboptimal for specific tasks. We therefore propose a method to learn optimizers which are automatically adapted to a given class of objective functions, e.g., in the context of sim-to-real applications. Instead of learning optimization from scratch, the proposed approach is firmly based within the famous Bayesian optimization framework. Only the acquisition function (AF) is replaced by a learned neural network and therefore the resulting algorithm is still able to exploit the proven generalization capabilities of Gaussian processes. We present experiments on several simulated as well as on a sim-to-real transfer task. The results show that the learned optimizers (1) consistently perform better than or on-par with known AFs on general function classes and (2) can automatically identify structural properties of a function class using cheap simulations and transfer this knowledge to adapt rapidly to real hardware tasks, thereby significantly outperforming existing problem-agnostic AFs.