Lars Kühmichel

Daniel Habermann, Marvin Schmitt, Lars Kühmichel et al.

Multilevel models (MLMs) are a central building block of the Bayesian workflow. They enable joint, interpretable modeling of data across hierarchical levels and provide a fully probabilistic quantification of uncertainty. Despite their well-recognized advantages, MLMs pose significant computational challenges, often rendering their estimation and evaluation intractable within reasonable time constraints. Recent advances in simulation-based inference offer promising solutions for addressing complex probabilistic models using deep generative networks. However, the utility and reliability of deep learning methods for estimating Bayesian MLMs remains largely unexplored, especially when compared with gold-standard samplers. To this end, we explore a family of neural network architectures that leverage the probabilistic factorization of multilevel models to facilitate efficient neural network training and subsequent near-instant posterior inference on unseen datasets. We test our method on several real-world case studies and provide comprehensive comparisons to Stan's gold standard sampler, where possible. Finally, we provide an open-source implementation of our methods to stimulate further research in the nascent field of amortized Bayesian inference.

Felix Draxler, Lars Kühmichel, Armand Rousselot et al.

Gaussianization is a simple generative model that can be trained without backpropagation. It has shown compelling performance on low dimensional data. As the dimension increases, however, it has been observed that the convergence speed slows down. We show analytically that the number of required layers scales linearly with the dimension for Gaussian input. We argue that this is because the model is unable to capture dependencies between dimensions. Empirically, we find the same linear increase in cost for arbitrary input $p(x)$, but observe favorable scaling for some distributions. We explore potential speed-ups and formulate challenges for further research.

Niels Bracher, Lars Kühmichel, Desi R. Ivanova et al.

We consider problems of parameter estimation where design variables can be actively optimized to maximize information gain. To this end, we introduce JADAI, a framework that jointly amortizes Bayesian adaptive design and inference by training a policy, a history network, and an inference network end-to-end. The networks minimize a generic loss that aggregates incremental reductions in posterior error along experimental sequences. Inference networks are instantiated with diffusion-based posterior estimators that can approximate high-dimensional and multimodal posteriors at every experimental step. Across standard adaptive design benchmarks, JADAI achieves superior or competitive performance.

Lars Kühmichel, Jerry M. Huang, Valentin Pratz et al.

Modern Bayesian inference involves a mixture of computational methods for estimating, validating, and drawing conclusions from probabilistic models as part of principled workflows. An overarching motif of many Bayesian methods is that they are relatively slow, which often becomes prohibitive when fitting complex models to large data sets. Amortized Bayesian inference (ABI) offers a path to solving the computational challenges of Bayes. ABI trains neural networks on model simulations, rewarding users with rapid inference of any model-implied quantity, such as point estimates, likelihoods, or full posterior distributions. In this work, we present the Python library BayesFlow, Version 2.0, for general-purpose ABI. Along with direct posterior, likelihood, and ratio estimation, the software includes support for multiple popular deep learning backends, a rich collection of generative networks for sampling and density estimation, complete customization and high-level interfaces, as well as new capabilities for hyperparameter optimization, design optimization, and hierarchical modeling. Using a case study on dynamical system parameter estimation, combined with comparisons to similar software, we show that our streamlined, user-friendly workflow has strong potential to support broad adoption.

Leonid Pogorelyuk, Niels Bracher, Aaron Verkleeren et al.

We pilot a family of stable contrastive losses for learning pixel-level representations that jointly capture semantic and geometric information. Our approach maps each pixel of an image to an overcomplete descriptor that is both view-invariant and semantically meaningful. It enables precise point-correspondence across images without requiring momentum-based teacher-student training. Two experiments in synthetic 2D and 3D environments demonstrate the properties of our loss and the resulting overcomplete representations.

Jens Müller, Lars Kühmichel, Martin Rohbeck et al.

In this work, we analyze the conditions under which information about the context of an input $X$ can improve the predictions of deep learning models in new domains. Following work in marginal transfer learning in Domain Generalization (DG), we formalize the notion of context as a permutation-invariant representation of a set of data points that originate from the same domain as the input itself. We offer a theoretical analysis of the conditions under which this approach can, in principle, yield benefits, and formulate two necessary criteria that can be easily verified in practice. Additionally, we contribute insights into the kind of distribution shifts for which the marginal transfer learning approach promises robustness. Empirical analysis shows that our criteria are effective in discerning both favorable and unfavorable scenarios. Finally, we demonstrate that we can reliably detect scenarios where a model is tasked with unwarranted extrapolation in out-of-distribution (OOD) domains, identifying potential failure cases. Consequently, we showcase a method to select between the most predictive and the most robust model, circumventing the well-known trade-off between predictive performance and robustness.