Sander Hummerich

Peter Sorrenson, Felix Draxler, Armand Rousselot et al.

Normalizing Flows explicitly maximize a full-dimensional likelihood on the training data. However, real data is typically only supported on a lower-dimensional manifold leading the model to expend significant compute on modeling noise. Injective Flows fix this by jointly learning a manifold and the distribution on it. So far, they have been limited by restrictive architectures and/or high computational cost. We lift both constraints by a new efficient estimator for the maximum likelihood loss, compatible with free-form bottleneck architectures. We further show that naively learning both the data manifold and the distribution on it can lead to divergent solutions, and use this insight to motivate a stable maximum likelihood training objective. We perform extensive experiments on toy, tabular and image data, demonstrating the competitive performance of the resulting model.

Peter Sorrenson, Felix Draxler, Armand Rousselot et al.

We propose Manifold Free-Form Flows (M-FFF), a simple new generative model for data on manifolds. The existing approaches to learning a distribution on arbitrary manifolds are expensive at inference time, since sampling requires solving a differential equation. Our method overcomes this limitation by sampling in a single function evaluation. The key innovation is to optimize a neural network via maximum likelihood on the manifold, possible by adapting the free-form flow framework to Riemannian manifolds. M-FFF is straightforwardly adapted to any manifold with a known projection. It consistently matches or outperforms previous single-step methods specialized to specific manifolds. It is typically two orders of magnitude faster than multi-step methods based on diffusion or flow matching, achieving better likelihoods in several experiments. We provide our code at https://github.com/vislearn/FFF.

Sander Hummerich, Tristan Bereau, Ullrich Köthe

By reducing resolution, coarse-grained models greatly accelerate molecular simulations, unlocking access to long-timescale phenomena, though at the expense of microscopic information. Recovering this fine-grained detail is essential for tasks that depend on atomistic accuracy, making backmapping a central challenge in molecular modeling. We introduce split-flows, a novel flow-based approach that reinterprets backmapping as a continuous-time measure transport across resolutions. Unlike existing generative strategies, split-flows establish a direct probabilistic link between resolutions, enabling expressive conditional sampling of atomistic structures and -- for the first time -- a tractable route to computing mapping entropies, an information-theoretic measure of the irreducible detail lost in coarse-graining. We demonstrate these capabilities on diverse molecular systems, including chignolin, a lipid bilayer, and alanine dipeptide, highlighting split-flows as a principled framework for accurate backmapping and systematic evaluation of coarse-grained models.

Anja Butter, Theo Heimel, Sander Hummerich et al.

Generative networks are opening new avenues in fast event generation for the LHC. We show how generative flow networks can reach percent-level precision for kinematic distributions, how they can be trained jointly with a discriminator, and how this discriminator improves the generation. Our joint training relies on a novel coupling of the two networks which does not require a Nash equilibrium. We then estimate the generation uncertainties through a Bayesian network setup and through conditional data augmentation, while the discriminator ensures that there are no systematic inconsistencies compared to the training data.