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Tractably modelling distributions over manifolds has long been an important goal in the natural sciences. Recent work has focused on developing general machine learning models to learn such distributions. However, for many applications these distributions must respect manifold symmetries -- a trait which most previous models disregard. In this paper, we lay the theoretical foundations for learning symmetry-invariant distributions on arbitrary manifolds via equivariant manifold flows. We demonstrate the utility of our approach by using it to learn gauge invariant densities over $SU(n)$ in the context of quantum field theory.
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This paper introduces equivariant hamiltonian flows, a method for learning expressive densities that are invariant with respect to a known Lie-algebra of local symmetry transformations while providing an equivariant representation of the data. We provide proof of principle demonstrations of how such flows can be learnt, as well as how the addition of symmetry invariance constraints can improve data efficiency and generalisation. Finally, we make connections to disentangled representation learning and show how this work relates to a recently proposed definition.
Normalizing flows are invertible neural networks with tractable change-of-volume terms, which allows optimization of their parameters to be efficiently performed via maximum likelihood. However, data of interest is typically assumed to live in some (often unknown) low-dimensional manifold embedded in high-dimensional ambient space. The result is a modelling mismatch since -- by construction -- the invertibility requirement implies high-dimensional support of the learned distribution. Injective flows, mapping from low- to high-dimensional space, aim to fix this discrepancy by learning distributions on manifolds, but the resulting volume-change term becomes more challenging to evaluate. Current approaches either avoid computing this term entirely using various heuristics, or assume the manifold is known beforehand and therefore are not widely applicable. Instead, we propose two methods to tractably calculate the gradient of this term with respect to the parameters of the model, relying on careful use of automatic differentiation and techniques from numerical linear algebra. Both approaches perform end-to-end nonlinear manifold learning and density estimation for data projected onto this manifold. We study the trade-offs between our proposed methods, empirically verify that we outperform approaches ignoring the volume-change term by more accurately learning manifolds and the corresponding distributions on them, and show promising results on out-of-distribution detection.
We introduce manifold-learning flows (M-flows), a new class of generative models that simultaneously learn the data manifold as well as a tractable probability density on that manifold. Combining aspects of normalizing flows, GANs, autoencoders, and energy-based models, they have the potential to represent datasets with a manifold structure more faithfully and provide handles on dimensionality reduction, denoising, and out-of-distribution detection. We argue why such models should not be trained by maximum likelihood alone and present a new training algorithm that separates manifold and density updates. In a range of experiments we demonstrate how M-flows learn the data manifold and allow for better inference than standard flows in the ambient data space.
We develop a flow-based sampling algorithm for $SU(N)$ lattice gauge theories that is gauge-invariant by construction. Our key contribution is constructing a class of flows on an $SU(N)$ variable (or on a $U(N)$ variable by a simple alternative) that respect matrix conjugation symmetry. We apply this technique to sample distributions of single $SU(N)$ variables and to construct flow-based samplers for $SU(2)$ and $SU(3)$ lattice gauge theory in two dimensions.
We introduce a method for reconstructing an infinitesimal normalizing flow given only an infinitesimal change to a (possibly unnormalized) probability distribution. This reverses the conventional task of normalizing flows -- rather than being given samples from a unknown target distribution and learning a flow that approximates the distribution, we are given a perturbation to an initial distribution and aim to reconstruct a flow that would generate samples from the known perturbed distribution. While this is an underdetermined problem, we find that choosing the flow to be an integrable vector field yields a solution closely related to electrostatics, and a solution can be computed by the method of Greens functions. Unlike conventional normalizing flows, this flow can be represented in an entirely nonparametric manner. We validate this derivation on low-dimensional problems, and discuss potential applications to problems in quantum Monte Carlo and machine learning.
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