Latent Task-Specific Graph Network Simulators

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.

Information-Theoretic Trust Regions for Stochastic Gradient-Based Optimization

Stochastic gradient-based optimization is crucial to optimize neural networks. While popular approaches heuristically adapt the step size and direction by rescaling gradients, a more principled approach to improve optimizers requires second-order information. Such methods precondition the gradient using the objective's Hessian. Yet, computing the Hessian is usually expensive and effectively using second-order information in the stochastic gradient setting is non-trivial. We propose using Information-Theoretic Trust Region Optimization (arTuRO) for improved updates with uncertain second-order information. By modeling the network parameters as a Gaussian distribution and using a Kullback-Leibler divergence-based trust region, our approach takes bounded steps accounting for the objective's curvature and uncertainty in the parameters. Before each update, it solves the trust region problem for an optimal step size, resulting in a more stable and faster optimization process. We approximate the diagonal elements of the Hessian from stochastic gradients using a simple recursive least squares approach, constructing a model of the expected Hessian over time using only first-order information. We show that arTuRO combines the fast convergence of adaptive moment-based optimization with the generalization capabilities of SGD.

Swarm Reinforcement Learning For Adaptive Mesh Refinement

Adaptive Mesh Refinement (AMR) is crucial for mesh-based simulations, as it allows for dynamically adjusting the resolution of a mesh to trade off computational cost with the simulation accuracy. Yet, existing methods for AMR either use task-dependent heuristics, expensive error estimators, or do not scale well to larger meshes or more complex problems. In this paper, we formalize AMR as a Swarm Reinforcement Learning problem, viewing each element of a mesh as part of a collaborative system of simple and homogeneous agents. We combine this problem formulation with a novel agent-wise reward function and Graph Neural Networks, allowing us to learn reliable and scalable refinement strategies on arbitrary systems of equations. We experimentally demonstrate the effectiveness of our approach in improving the accuracy and efficiency of complex simulations. Our results show that we outperform learned baselines and achieve a refinement quality that is on par with a traditional error-based AMR refinement strategy without requiring error indicators during inference.

A Unified Perspective on Natural Gradient Variational Inference with Gaussian Mixture Models

Variational inference with Gaussian mixture models (GMMs) enables learning of highly-tractable yet multi-modal approximations of intractable target distributions. GMMs are particular relevant for problem settings with up to a few hundred dimensions, for example in robotics, for modelling distributions over trajectories or joint distributions. This work focuses on two very effective methods for GMM-based variational inference that both employ independent natural gradient updates for the individual components and the categorical distribution of the 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 perform extensive ablations on these design choices and show that they strongly affect the efficiency of the optimization and the variability of the learned distribution. Based on our insights, we propose a novel instantiation of our generalized framework, that combines first-order natural gradient estimates with trust-regions and component adaption, and significantly outperforms both previous methods in all our experiments.