Posterior sampling in high-dimensional spaces using generative models holds significant promise for various applications, including but not limited to inverse problems and guided generation tasks. Generating diverse posterior samples remains expensive, as existing methods require restarting the entire generative process for each new sample. In this work, we propose a posterior sampling approach that simulates Langevin dynamics in the noise space of a pre-trained generative model. By exploiting the mapping between the noise and data spaces which can be provided by distilled flows or consistency models, our method enables seamless exploration of the posterior without the need to re-run the full sampling chain, drastically reducing computational overhead. Theoretically, we prove a guarantee for the proposed noise-space Langevin dynamics to approximate the posterior, assuming that the generative model sufficiently approximates the prior distribution. Our framework is experimentally validated on image restoration tasks involving noisy linear and nonlinear forward operators applied to LSUN-Bedroom (256 × 256) and ImageNet (64 × 64) datasets. The results demonstrate that our approach generates high-fidelity samples with enhanced semantic diversity even under a limited number of function evaluations, offering superior efficiency and performance compared to existing diffusion-based posterior sampling techniques.

Graph neural networks (GNNs) are the dominant approach to solving machine learning problems defined over graphs. Despite much theoretical and empirical work in recent years, our understanding of finer-grained aspects of architectural design for GNNs remains impoverished. In this paper, we consider the benefits of architectures that maintain and update edge embeddings. On the theoretical front, under a suitable computational abstraction for a layer in the model, as well as memory constraints on the embeddings, we show that there are natural tasks on graphical models for which architectures leveraging edge embeddings can be much shallower. Our techniques are inspired by results on time-space tradeoffs in theoretical computer science. Empirically, we show architectures that maintain edge embeddings almost always improve on their node-based counterparts---frequently significantly so in topologies that have "hub" nodes.

The use of guidance in diffusion models was originally motivated by the premise that the guidance-modified score is that of the data distribution tilted by a conditional likelihood raised to some power. In this work we clarify this misconception by rigorously proving that guidance fails to sample from the intended tilted distribution. Our main result is to give a fine-grained characterization of the dynamics of guidance in two cases, (1) mixtures of compactly supported distributions and (2) mixtures of Gaussians, which reflect salient properties of guidance that manifest on real-world data. In both cases, we prove that as the guidance parameter increases, the guided model samples more heavily from the boundary of the support of the conditional distribution. We also prove that for any nonzero level of score estimation error, sufficiently large guidance will result in sampling away from the support, theoretically justifying the empirical finding that large guidance results in distorted generations. In addition to verifying these results empirically in synthetic settings, we also show how our theoretical insights can offer useful prescriptions for practical deployment.

This paper explores the expressive power of deep neural networks for a diverse range of activation functions. An activation function set $\mathscr{A}$ is defined to encompass the majority of commonly used activation functions, such as $\mathtt{ReLU}$, $\mathtt{LeakyReLU}$, $\mathtt{ReLU}^2$, $\mathtt{ELU}$, $\mathtt{CELU}$, $\mathtt{SELU}$, $\mathtt{Softplus}$, $\mathtt{GELU}$, $\mathtt{SiLU}$, $\mathtt{Swish}$, $\mathtt{Mish}$, $\mathtt{Sigmoid}$, $\mathtt{Tanh}$, $\mathtt{Arctan}$, $\mathtt{Softsign}$, $\mathtt{dSiLU}$, and $\mathtt{SRS}$. We demonstrate that for any activation function $\varrho\in \mathscr{A}$, a $\mathtt{ReLU}$ network of width $N$ and depth $L$ can be approximated to arbitrary precision by a $\varrho$-activated network of width $3N$ and depth $2L$ on any bounded set. This finding enables the extension of most approximation results achieved with $\mathtt{ReLU}$ networks to a wide variety of other activation functions, albeit with slightly increased constants. Significantly, we establish that the (width,$\,$depth) scaling factors can be further reduced from $(3,2)$ to $(1,1)$ if $\varrho$ falls within a specific subset of $\mathscr{A}$. This subset includes activation functions such as $\mathtt{ELU}$, $\mathtt{CELU}$, $\mathtt{SELU}$, $\mathtt{Softplus}$, $\mathtt{GELU}$, $\mathtt{SiLU}$, $\mathtt{Swish}$, and $\mathtt{Mish}$.

Flow-based generative models enjoy certain advantages in computing the data generation and the likelihood, and have recently shown competitive empirical performance. Compared to the accumulating theoretical studies on related score-based diffusion models, analysis of flow-based models, which are deterministic in both forward (data-to-noise) and reverse (noise-to-data) directions, remain sparse. In this paper, we provide a theoretical guarantee of generating data distribution by a progressive flow model, the so-called JKO flow model, which implements the Jordan-Kinderleherer-Otto (JKO) scheme in a normalizing flow network. Leveraging the exponential convergence of the proximal gradient descent (GD) in Wasserstein space, we prove the Kullback-Leibler (KL) guarantee of data generation by a JKO flow model to be$O(\varepsilon ^{2})$when using$N \lesssim \log (1/\varepsilon)$many JKO steps (N Residual Blocks in the flow) where$\varepsilon $is the error in the per-step first-order condition. The assumption on data density is merely a finite second moment, and the theory extends to data distributions without density and when there are inversion errors in the reverse process where we obtain KL-$\mathcal {W}_{2}$mixed error guarantees. The non-asymptotic convergence rate of the JKO-type$\mathcal {W}_{2}$-proximal GD is proved for a general class of convex objective functionals that includes the KL divergence as a special case, which can be of independent interest. The analysis framework can extend to other first-order Wasserstein optimization schemes applied to flow-based generative models.

One implicit assumption in current stochastic gradient descent (SGD) algorithms is the identical cost for sampling each component function of the finite-sum objective. However, there are applications where the costs differ substantially, for which SGD schemes with uniform sampling invoke a high sampling load. We investigate the use of importance sampling (IS) as a cost saver in this setting, in contrast to its traditional use for variance reduction. The key ingredient is a novel efficiency metric for IS that advocates low sampling costs while penalizing high gradient variances. We then propose HeteRSGD, an SGD scheme that performs gradient sampling according to optimal probability weights stipulated by the metric, and establish theories on its optimal asymptotic and finite-time convergence rates among all possible IS-based SGD schemes. We show that the relative efficiency gain of HeteRSGD can be arbitrarily large regardless of the problem dimension and number of components. Our theoretical results are validated numerically for both convex and nonconvex problems.

Score-based generative modeling (SGM) has grown to be a hugely successful method for learning to generate samples from complex data distributions such as that of images and audio. It is based on evolving an SDE that transforms white noise into a sample from the learned distribution, using estimates of the \emph{score function}, or gradient log-pdf. Previous convergence analyses for these methods have suffered either from strong assumptions on the data distribution or exponential dependencies, and hence fail to give efficient guarantees for the multimodal and non-smooth distributions that arise in practice and for which good empirical performance is observed. We consider a popular kind of SGM—denoising diffusion models—and give polynomial convergence guarantees for general data distributions, with no assumptions related to functional inequalities or smoothness. Assuming $L^2$-accurate score estimates, we obtain Wasserstein distance guarantees for \emph{any} distribution of bounded support or sufficiently decaying tails, as well as TV guarantees for distributions with further smoothness assumptions.

We give an improved theoretical analysis of score-based generative modeling. Under a score estimate with small $L^2$ error (averaged across timesteps), we provide efficient convergence guarantees for any data distribution with second-order moment, by either employing early stopping or assuming smoothness condition on the score function of the data distribution. Our result does not rely on any log-concavity or functional inequality assumption and has a logarithmic dependence on the smoothness. In particular, we show that under only a finite second moment condition, approximating the following in reverse KL divergence in $\epsilon$-accuracy can be done in $\tilde O\left(\frac{d \log (1/\delta)}{\epsilon}\right)$ steps: 1) the variance-$\delta$ Gaussian perturbation of any data distribution; 2) data distributions with $1/\delta$-smooth score functions. Our analysis also provides a quantitative comparison between different discrete approximations and may guide the choice of discretization points in practice.

A burgeoning line of research has developed deep neural networks capable of approximating the solutions to high dimensional PDEs, opening related lines of theoretical inquiry focused on explaining how it is that these models appear to evade the curse of dimensionality. However, most theoretical analyses thus far have been limited to linear PDEs. In this work, we take a step towards studying the representational power of neural networks for approximating solutions to nonlinear PDEs. We focus on a class of PDEs known as *nonlinear elliptic variational PDEs*, whose solutions minimize an *Euler-Lagrange* energy functional $\mathcal{E}(u) = \int_\Omega L(x, u(x), \nabla u(x)) - f(x) u(x)dx$. We show that if composing a function with Barron norm $b$ with partial derivatives of $L$ produces a function of Barron norm at most $B_L b^p$, the solution to the PDE can be $\epsilon$-approximated in the $L^2$ sense by a function with Barron norm $O\left(\left(dB_L\right)^{\max\{p \log(1/ \epsilon), p^{\log(1/\epsilon)}\}}\right)$. By a classical result due to Barron (1993), this correspondingly bounds the size of a 2-layer neural network needed to approximate the solution. Treating $p, \epsilon, B_L$ as constants, this quantity is polynomial in dimension, thus showing neural networks can evade the curse of dimensionality. Our proof technique involves neurally simulating (preconditioned) gradient in an appropriate Hilbert space, which converges exponentially fast to the solution of the PDE, and such that we can bound the increase of the Barron norm at each iterate. Our results subsume and substantially generalize analogous prior results for linear elliptic PDEs over a unit hypercube.

This paper explores the expressive power of deep neural networks through the framework of function compositions. We demonstrate that the repeated compositions of a single fixed-size ReLU network exhibit surprising expressive power, despite the limited expressive capabilities of the individual network itself. Specifically, we prove by construction that $\mathcal{L}_2\circ \boldsymbol{g}^{\circ r}\circ \boldsymbol{\mathcal{L}}_1$ can approximate $1$-Lipschitz continuous functions on $[0,1]^d$ with an error $\mathcal{O}(r^{-1/d})$, where $\boldsymbol{g}$ is realized by a fixed-size ReLU network, $\boldsymbol{\mathcal{L}}_1$ and $\mathcal{L}_2$ are two affine linear maps matching the dimensions, and $\boldsymbol{g}^{\circ r}$ denotes the $r$-times composition of $\boldsymbol{g}$. Furthermore, we extend such a result to generic continuous functions on $[0,1]^d$ with the approximation error characterized by the modulus of continuity. Our results reveal that a continuous-depth network generated via a dynamical system has immense approximation power even if its dynamics function is time-independent and realized by a fixed-size ReLU network.

We provide the first polynomial-time convergence guarantees for the probabilistic flow ODE implementation (together with a corrector step) of score-based generative modeling. Our analysis is carried out in the wake of recent results obtaining such guarantees for the SDE-based implementation (i.e., denoising diffusion probabilistic modeling or DDPM), but requires the development of novel techniques for studying deterministic dynamics without contractivity. Through the use of a specially chosen corrector step based on the underdamped Langevin diffusion, we obtain better dimension dependence than prior works on DDPM ($O(\sqrt d)$ vs. $O(d)$, assuming smoothness of the data distribution), highlighting potential advantages of the ODE framework.

Data-driven machine learning approaches are being increasingly used to solve partial differential equations (PDEs). They have shown particularly striking successes when training an operator, which takes as input a PDE in some family, and outputs its solution. However, the architectural design space, especially given structural knowledge of the PDE family of interest, is still poorly understood. We seek to remedy this gap by studying the benefits of weight-tied neural network architectures for steady-state PDEs. To achieve this, we first demonstrate that the solution of most steady-state PDEs can be expressed as a fixed point of a non-linear operator. Motivated by this observation, we propose FNO-DEQ, a deep equilibrium variant of the FNO architecture that directly solves for the solution of a steady-state PDE as the infinite-depth fixed point of an implicit operator layer using a black-box root solver and differentiates analytically through this fixed point resulting in $\mathcal{O}(1)$ training memory. Our experiments indicate that FNO-DEQ-based architectures outperform FNO-based baselines with $4\times$ the number of parameters in predicting the solution to steady-state PDEs such as Darcy Flow and steady-state incompressible Navier-Stokes. Finally, we show FNO-DEQ is more robust when trained with datasets with more noisy observations than the FNO-based baselines, demonstrating the benefits of using appropriate inductive biases in architectural design for different neural network based PDE solvers. Further, we show a universal approximation result that demonstrates that FNO-DEQ can approximate the solution to any steady-state PDE that can be written as a fixed point equation.

We propose a single timescale actor-critic algorithm to solve the linear quadratic regulator (LQR) problem. A least squares temporal difference (LSTD) method is applied to the critic and a natural policy gradient method is used for the actor. We give a proof of convergence with sample complexity $\mathcal{O}(\varepsilon^{-1} \log(\varepsilon^{-1})^2)$. The method in the proof is applicable to general single timescale bilevel optimization problems. We also numerically validate our theoretical results on the convergence.

Score-based generative modeling (SGM) is a highly successful approach for learning a probability distribution from data and generating further samples. We prove the first polynomial convergence guarantees for the core mechanic behind SGM: drawing samples from a probability density $p$ given a score estimate (an estimate of $\nabla \ln p$) that is accurate in $L^2(p)$. Compared to previous works, we do not incur error that grows exponentially in time or that suffers from a curse of dimensionality. Our guarantee works for any smooth distribution and depends polynomially on its log-Sobolev constant. Using our guarantee, we give a theoretical analysis of score-based generative modeling, which transforms white-noise input into samples from a learned data distribution given score estimates at different noise scales. Our analysis gives theoretical grounding to the observation that an annealed procedure is required in practice to generate good samples, as our proof depends essentially on using annealing to obtain a warm start at each step. Moreover, we show that a predictor-corrector algorithm gives better convergence than using either portion alone.

The Underdamped Langevin Monte Carlo (ULMC) is a popular Markov chain Monte Carlo sampling method. It requires the computation of the full gradient of the log-density at each iteration, an expensive operation if the dimension of the problem is high. We propose a sampling method called Random Coordinate ULMC (RC-ULMC), which selects a single coordinate at each iteration to be updated and leaves the other coordinates untouched. We investigate the computational complexity of RC-ULMC and compare it with the classical ULMC for strongly log-concave probability distributions. We show that RC-ULMC is always cheaper than the classical ULMC, with a significant cost reduction when the problem is highly skewed and high dimensional. Our complexity bound for RC-ULMC is also tight in terms of dimension dependence.

We give a algorithm for exact sampling from the Bingham distribution $p(x)\propto \exp(x^\top A x)$ on the sphere $\mathcal S^{d-1}$ with expected runtime of $\operatorname{poly}(d, \lambda_{\max}(A)-\lambda_{\min}(A))$. The algorithm is based on rejection sampling, where the proposal distribution is a polynomial approximation of the pdf, and can be sampled from by explicitly evaluating integrals of polynomials over the sphere. Our algorithm gives exact samples, assuming exact computation of an inverse function of a polynomial. This is in contrast with Markov Chain Monte Carlo algorithms, which are not known to enjoy rapid mixing on this problem, and only give approximate samples. As a direct application, we use this to sample from the posterior distribution of a rank-1 matrix inference problem in polynomial time.

Langevin Monte Carlo (LMC) is a popular Markov chain Monte Carlo sampling method. One drawback is that it requires the computation of the full gradient at each iteration, an expensive operation if the dimension of the problem is high. We propose a new sampling method: Random Coordinate LMC (RC-LMC). At each iteration, a single coordinate is randomly selected to be updated by a multiple of the partial derivative along this direction plus noise, while all other coordinates remain untouched. We investigate the total complexity of RC-LMC and compare it with the classical LMC for log-concave probability distributions. We show that when the gradient of the log-density is Lipschitz, RC-LMC is less expensive than the classical LMC if the log-density is highly skewed for high dimensional problems. Further, when both the gradient and the Hessian of the log-density are Lipschitz, RC-LMC is always cheaper than the classical LMC, by a factor proportional to the square root of the problem dimension. In the latter case, we use an example to demonstrate that our estimate of complexity is sharp with respect to the dimension.

This paper concerns the a priori generalization analysis of the Deep Ritz Method (DRM) [W. E and B. Yu, 2017], a popular neural-network-based method for solving high dimensional partial differential equations. We derive the generalization error bounds of two-layer neural networks in the framework of the DRM for solving two prototype elliptic PDEs: Poisson equation and static Schrödinger equation on the $d$-dimensional unit hypercube. Specifically, we prove that the convergence rates of generalization errors are independent of the dimension $d$, under the a priori assumption that the exact solutions of the PDEs lie in a suitable low-complexity space called spectral Barron space. Moreover, we give sufficient conditions on the forcing term and the potential function which guarantee that the solutions are spectral Barron functions. We achieve this by developing a new solution theory for the PDEs on the spectral Barron space, which can be viewed as an analog of the classical Sobolev regularity theory for PDEs.

Numerical solutions to high-dimensional partial differential equations (PDEs) based on neural networks have seen exciting developments. This paper derives complexity estimates of the solutions of $d$-dimensional second-order elliptic PDEs in the Barron space, that is a set of functions admitting the integral of certain parametric ridge function against a probability measure on the parameters. We prove under some appropriate assumptions that if the coefficients and the source term of the elliptic PDE lie in Barron spaces, then the solution of the PDE is $\epsilon$-close with respect to the $H^1$ norm to a Barron function. Moreover, we prove dimension-explicit bounds for the Barron norm of this approximate solution, depending at most polynomially on the dimension $d$ of the PDE. As a direct consequence of the complexity estimates, the solution of the PDE can be approximated on any bounded domain by a two-layer neural network with respect to the $H^1$ norm with a dimension-explicit convergence rate.

Training deep neural networks with stochastic gradient descent (SGD) can often achieve zero training loss on real-world tasks although the optimization landscape is known to be highly non-convex. To understand the success of SGD for training deep neural networks, this work presents a mean-field analysis of deep residual networks, based on a line of works which interpret the continuum limit of the deep residual network as an ordinary differential equation as the the network capacity tends to infinity. Specifically, we propose a \textbf{new continuum limit} of deep residual networks, which enjoys a good landscape in the sense that \textbf{every local minimizer is global}. This characterization enables us to derive the first global convergence result for multilayer neural networks in the mean-field regime. Furthermore, our proof does not rely on the convexity of the loss landscape, but instead, an assumption on the global minimizer should achieve zero loss which can be achieved when the model shares a universal approximation property. Key to our result is the observation that a deep residual network resembles a shallow network ensemble \cite{veit2016residual}, \emph{i.e.} a two-layer network. We bound the difference between the shallow network and our ResNet model via the adjoint sensitivity method, which enables us to transfer previous mean-field analysis of two-layer networks to deep networks. Furthermore, we propose several novel training schemes based on our new continuous model, among which one new training procedure introduces the operation of switching the order of the residual blocks and results in strong empirical performance on benchmark datasets.

This paper studies the universal approximation property of deep neural networks for representing probability distributions. Given a target distribution $\pi$ and a source distribution $p_z$ both defined on $\mathbb{R}^d$, we prove under some assumptions that there exists a deep neural network $g:\mathbb{R}^d\gt \mathbb{R}$ with ReLU activation such that the push-forward measure $(\nabla g)_\# p_z$ of $p_z$ under the map $\nabla g$ is arbitrarily close to the target measure $\pi$. The closeness are measured by three classes of integral probability metrics between probability distributions: $1$-Wasserstein distance, maximum mean distance (MMD) and kernelized Stein discrepancy (KSD). We prove upper bounds for the size (width and depth) of the deep neural network in terms of the dimension $d$ and the approximation error $\varepsilon$ with respect to the three discrepancies. In particular, the size of neural network can grow exponentially in $d$ when $1$-Wasserstein distance is used as the discrepancy, whereas for both MMD and KSD the size of neural network only depends on $d$ at most polynomially. Our proof relies on convergence estimates of empirical measures under aforementioned discrepancies and semi-discrete optimal transport.

Estimating the normalizing constant of an unnormalized probability distribution has important applications in computer science, statistical physics, machine learning, and statistics. In this work, we consider the problem of estimating the normalizing constant Z=∫ℝ d e −f(x) d x to within a multiplication factor of 1 ± ε for a µ-strongly convex and L-smooth function f, given query access to f(x) and ∇ f(x). We give both algorithms and lowerbounds for this problem. Using an annealing algorithm combined with a multilevel Monte Carlo method based on underdamped Langevin dynamics, we show that O(d 4/3κ + d 7/6κ7/6/ε2) queries to ∇ f are sufficient, where κ= L / µ is the condition number. Moreover, we provide an information theoretic lowerbound, showing that at least d 1−o(1)/ε2−o(1) queries are necessary. This provides a first nontrivial lowerbound for the problem.

Recent developments of imaging techniques enable researchers to visualize materials at atomic resolution to better understand the microscopic structures of materials. This paper aims at automatic and quantitative characterization of potentially complicated microscopic crystal images, providing feedback to tweak theories and improve synthesis in materials science. As such, an efficient phase-space sketching method is proposed to encode microscopic crystal images in a translation, rotation, illumination, and scale invariant representation, which is also stable with respect to small deformations. Based on the phase-space sketching, we generalize our previous analysis framework for crystal images with simple structures to those with complicated geometry.

We address the removal of canvas artifacts from high-resolution digital photographs and X-ray images of paintings on canvas. Both imaging modalities are common investigative tools in art history and art conservation. Canvas artifacts manifest themselves very differently according to the acquisition modality; they can hamper the visual reading of the painting by art experts, for instance, in preparing a restoration campaign. Computer-aided canvas removal is desirable for restorers when the painting on canvas they are preparing to restore has acquired over the years a much more salient texture. We propose a new algorithm that combines a cartoon-texture decomposition method with adaptive multiscale thresholding in the frequency domain to isolate and suppress the canvas components. To illustrate the strength of the proposed method, we provide various examples, for acquisitions in both imaging modalities, for paintings with different types of canvas and from different periods. The proposed algorithm outperforms previous methods proposed for visual photographs such as morphological component analysis and Wiener filtering and it also works for the digital removal of canvas artifacts in X-ray images.

In this paper, we apply the Weyl transform to represent the vocalization of marine mammals. In contrast to other popular representation methods, such as the MFCC and the Chirplet transform, the Weyl transform captures the global information of signals. This is especially useful when the signal has low order polynomial phase. We can reconstruct the signal from the coefficients obtained from the Weyl transform, and perform classification based on these coefficients. Experimental results show that classification using features extracted from the Weyl transform outperforms the MFCC and the Chirplet transform on our collected whales data.

We describe an efficient implementation of an algorithm for computing selected elements of a general sparse symmetric matrix A that can be decomposed as A = LDLT , where L is lower triangular and D is diagonal. Our implementation, which is called SelInv , is built on top of an efficient supernodal left-looking LDLT factorization of A . We discuss how computational efficiency can be gained by making use of a relative index array to handle indirect addressing. We report the performance of SelInv on a collection of sparse matrices of various sizes and nonzero structures. We also demonstrate how SelInv can be used in electronic structure calculations.