Machine-learned normalizing flows can be used in the context of lattice quantum field theory to generate statistically correlated ensembles of lattice gauge fields at different action parameters. This work demonstrates how these correlations can be exploited for variance reduction in the computation of observables. Three different proof-of-concept applications are demonstrated using a novel residual flow architecture: continuum limits of gauge theories, the mass dependence of QCD observables, and hadronic matrix elements based on the Feynman-Hellmann approach. In all three cases, it is shown that statistical uncertainties are significantly reduced when machine-learned flows are incorporated as compared with the same calculations performed with uncorrelated ensembles or direct reweighting.

Sampling from known probability distributions is a ubiquitous task in computational science, underlying calculations in domains from linguistics to biology and physics. Generative machine-learning (ML) models have emerged as a promising tool in this space, building on the success of this approach in applications such as image, text, and audio generation. Often, however, generative tasks in scientific domains have unique structures and features -- such as complex symmetries and the requirement of exactness guarantees -- that present both challenges and opportunities for ML. This Perspective outlines the advances in ML-based sampling motivated by lattice quantum field theory, in particular for the theory of quantum chromodynamics. Enabling calculations of the structure and interactions of matter from our most fundamental understanding of particle physics, lattice quantum chromodynamics is one of the main consumers of open-science supercomputing worldwide. The design of ML algorithms for this application faces profound challenges, including the necessity of scaling custom ML architectures to the largest supercomputers, but also promises immense benefits, and is spurring a wave of development in ML-based sampling more broadly. In lattice field theory, if this approach can realize its early promise it will be a transformative step towards first-principles physics calculations in particle, nuclear and condensed matter physics that are intractable with traditional approaches.

Applications of normalizing flows to the sampling of field configurations in lattice gauge theory have so far been explored almost exclusively in two space-time dimensions. We report new algorithmic developments of gauge-equivariant flow architectures facilitating the generalization to higher-dimensional lattice geometries. Specifically, we discuss masked autoregressive transformations with tractable and unbiased Jacobian determinants, a key ingredient for scalable and asymptotically exact flow-based sampling algorithms. For concreteness, results from a proof-of-principle application to SU(3) lattice gauge theory in four space-time dimensions are reported.

Recent applications of machine-learned normalizing flows to sampling in lattice field theory suggest that such methods may be able to mitigate critical slowing down and topological freezing. However, these demonstrations have been at the scale of toy models, and it remains to be determined whether they can be applied to state-of-the-art lattice quantum chromodynamics calculations. Assessing the viability of sampling algorithms for lattice field theory at scale has traditionally been accomplished using simple cost scaling laws, but as we discuss in this work, their utility is limited for flow-based approaches. We conclude that flow-based approaches to sampling are better thought of as a broad family of algorithms with different scaling properties, and that scalability must be assessed experimentally.

Specifically, computing the probability density after the fermionic integration via direct methods is not feasible for at-scale studies of theories such as QCD, as such methods Lattice quantum field theory (LQFT), particularly lattice scale cubically with the spacetime volume. The usual quantum chromodynamics, has become an ubiquitous approach to this challenge is to introduce auxiliary degrees tool in high-energy and nuclear theory [1-4]. Given of freedom, named pseudofermions, which function the extraordinary computational cost of state-of-the-art as stochastic determinant estimators for which the cost LQFT studies, advances in the form of more efficient algorithms of evaluation scales more favorably with the lattice volume.

We present a machine-learning approach, based on normalizing flows, for modelling atomic solids. Our model transforms an analytically tractable base distribution into the target solid without requiring ground-truth samples for training. We report Helmholtz free energy estimates for cubic and hexagonal ice modelled as monatomic water as well as for a truncated and shifted Lennard-Jones system, and find them to be in excellent agreement with literature values and with estimates from established baseline methods. We further investigate structural properties and show that the model samples are nearly indistinguishable from the ones obtained with molecular dynamics. Our results thus demonstrate that normalizing flows can provide high-quality samples and free energy estimates of solids, without the need for multi-staging or for imposing restrictions on the crystal geometry.

We are interested in the challenging problem of modelling densities on Riemannian manifolds with a known symmetry group using normalising flows. This has many potential applications in physical sciences such as molecular dynamics and quantum simulations. In this work we combine ideas from implicit neural layers and optimal transport theory to propose a generalisation of existing work on exponential map flows, Implicit Riemannian Concave Potential Maps, IRCPMs. IRCPMs have some nice properties such as simplicity of incorporating symmetries and are less expensive than ODE-flows. We provide an initial theoretical analysis of its properties and layout sufficient conditions for stable optimisation. Finally, we illustrate the properties of IRCPMs with density estimation experiments on tori and spheres.

In Ref. [11], this approach was demonstrated in the Gauge theories based on SU(N) or U(N) groups describe context of U(1) gauge theory. Here, we develop a class of many aspects of nature. For example, the Standard kernels for SU(N) group elements (and describe a similar Model of nuclear and particle physics is a nonabelian construction for U(N) group elements). We show that if gauge theory with the symmetry group U(1) an invertible transformation acts only on the eigenvalues SU(2) SU(3), candidate theories for physics beyond the of a matrix and is equivariant under permutation of those Standard Model can be defined based on strongly interacting eigenvalues, then it is equivariant under matrix conjugation SU(N) gauge theories [1, 2], SU(N) gauge symmetries and may be used as a kernel. Moreover, by making emerge in various condensed matter systems [3-7], a connection to the maximal torus within the group and and SU(N) and U(N) gauge symmetries feature in the to the Weyl group of the root system, we show that this low energy limit of certain string-theory vacua [8]. In is in fact a universal way to define a kernel for unitary the context of the rapidly-developing area of machinelearning groups.

Recent work in deep reinforcement learning (RL) has produced algorithms capable of mastering challenging games such as Go, chess, or shogi. In these works the RL agent directly observes the natural state of the game and controls that state directly with its actions. However, when humans play such games, they do not just reason about the moves but also interact with their physical environment. They understand the state of the game by looking at the physical board in front of them and modify it by manipulating pieces using touch and fine-grained motor control. Mastering complicated physical systems with abstract goals is a central challenge for artificial intelligence, but it remains out of reach for existing RL algorithms. To encourage progress towards this goal we introduce a set of physically embedded planning problems and make them publicly available. We embed challenging symbolic tasks (Sokoban, tic-tac-toe, and Go) in a physics engine to produce a set of tasks that require perception, reasoning, and motor control over long time horizons. Although existing RL algorithms can tackle the symbolic versions of these tasks, we find that they struggle to master even the simplest of their physically embedded counterparts. As a first step towards characterizing the space of solution to these tasks, we introduce a strong baseline that uses a pre-trained expert game player to provide hints in the abstract space to an RL agent's policy while training it on the full sensorimotor control task. The resulting agent solves many of the tasks, underlining the need for methods that bridge the gap between abstract planning and embodied control.

We present a novel nonparametric algorithm for symmetry-based disentangling of data manifolds, the Geometric Manifold Component Estimator (GEOMANCER). GEOMANCER provides a partial answer to the question posed by Higgins et al. (2018): is it possible to learn how to factorize a Lie group solely from observations of the orbit of an object it acts on? We show that fully unsupervised factorization of a data manifold is possible *if* the true metric of the manifold is known and each factor manifold has nontrivial holonomy -- for example, rotation in 3D. Our algorithm works by estimating the subspaces that are invariant under random walk diffusion, giving an approximation to the de Rham decomposition from differential geometry. We demonstrate the efficacy of GEOMANCER on several complex synthetic manifolds. Our work reduces the question of whether unsupervised disentangling is possible to the question of whether unsupervised metric learning is possible, providing a unifying insight into the geometric nature of representation learning.