SymDiff: Equivariant Diffusion via Stochastic Symmetrisation

We propose SymDiff, a novel method for constructing equivariant diffusion models using the recently introduced framework of stochastic symmetrisation. SymDiff resembles a learned data augmentation that is deployed at sampling time, and is lightweight, computationally efficient, and easy to implement on top of arbitrary off-the-shelf models. Notably, in contrast to previous work, SymDiff typically does not require any neural network components that are intrinsically equivariant, avoiding the need for complex parameterizations and the use of higher-order geometric features. Instead, our method can leverage highly scalable modern architectures as drop-in replacements for these more constrained alternatives. We show that this additional flexibility yields significant empirical benefit on $\mathrm{E}(3)$-equivariant molecular generation. To the best of our knowledge, this is the first application of symmetrisation to generative modelling, suggesting its potential in this domain more generally.

Metric Flow Matching for Smooth Interpolations on the Data Manifold

Matching objectives underpin the success of modern generative models and rely on constructing conditional paths that transform a source distribution into a target distribution. Despite being a fundamental building block, conditional paths have been designed principally under the assumption of Euclidean geometry, resulting in straight interpolations. However, this can be particularly restrictive for tasks such as trajectory inference, where straight paths might lie outside the data manifold, thus failing to capture the underlying dynamics giving rise to the observed marginals. In this paper, we propose Metric Flow Matching (MFM), a novel simulation-free framework for conditional flow matching where interpolants are approximate geodesics learned by minimizing the kinetic energy of a data-induced Riemannian metric. This way, the generative model matches vector fields on the data manifold, which corresponds to lower uncertainty and more meaningful interpolations. We prescribe general metrics to instantiate MFM, independent of the task, and test it on a suite of challenging problems including LiDAR navigation, unpaired image translation, and modeling cellular dynamics. We observe that MFM outperforms the Euclidean baselines, particularly achieving SOTA on single-cell trajectory prediction.