kTULA: A Langevin sampling algorithm with improved KL bounds under super-linear log-gradients

Motivated by applications in deep learning, where the global Lipschitz continuity condition is often not satisfied, we examine the problem of sampling from distributions with super-linearly growing log-gradients. We propose a novel tamed Langevin dynamics-based algorithm, called kTULA, to solve the aforementioned sampling problem, and provide a theoretical guarantee for its performance. More precisely, we establish a non-asymptotic convergence bound in Kullback-Leibler (KL) divergence with the best-known rate of convergence equal to $2-\overline{\epsilon}$, $\overline{\epsilon}>0$, which significantly improves relevant results in existing literature. This enables us to obtain an improved non-asymptotic error bound in Wasserstein-2 distance, which can be used to further derive a non-asymptotic guarantee for kTULA to solve the associated optimization problems. To illustrate the applicability of kTULA, we apply the proposed algorithm to the problem of sampling from a high-dimensional double-well potential distribution and to an optimization problem involving a neural network. We show that our main results can be used to provide theoretical guarantees for the performance of kTULA.

Wasserstein Convergence of Score-based Generative Models under Semiconvexity and Discontinuous Gradients

Score-based Generative Models (SGMs) approximate a data distribution by perturbing it with Gaussian noise and subsequently denoising it via a learned reverse diffusion process. These models excel at modeling complex data distributions and generating diverse samples, achieving state-of-the-art performance across domains such as computer vision, audio generation, reinforcement learning, and computational biology. Despite their empirical success, existing Wasserstein-2 convergence analysis typically assume strong regularity conditions-such as smoothness or strict log-concavity of the data distribution-that are rarely satisfied in practice. In this work, we establish the first non-asymptotic Wasserstein-2 convergence guarantees for SGMs targeting semiconvex distributions with potentially discontinuous gradients. Our upper bounds are explicit and sharp in key parameters, achieving optimal dependence of $O(\sqrt{d})$ on the data dimension $d$ and convergence rate of order one. The framework accommodates a wide class of practically relevant distributions, including symmetric modified half-normal distributions, Gaussian mixtures, double-well potentials, and elastic net potentials. By leveraging semiconvexity without requiring smoothness assumptions on the potential such as differentiability, our results substantially broaden the theoretical foundations of SGMs, bridging the gap between empirical success and rigorous guarantees in non-smooth, complex data regimes.

The Performance Of The Unadjusted Langevin Algorithm Without Smoothness Assumptions

In this article, we study the problem of sampling from distributions whose densities are not necessarily smooth nor log-concave. We propose a simple Langevin-based algorithm that does not rely on popular but computationally challenging techniques, such as the Moreau Yosida envelope or Gaussian smoothing. We derive non-asymptotic guarantees for the convergence of the algorithm to the target distribution in Wasserstein distances. Non asymptotic bounds are also provided for the performance of the algorithm as an optimizer, specifically for the solution of associated excess risk optimization problems.

Taming the Interacting Particle Langevin Algorithm -- the superlinear case

Recent advances in stochastic optimization have yielded the interactive particle Langevin algorithm (IPLA), which leverages the notion of interacting particle systems (IPS) to efficiently sample from approximate posterior densities. This becomes particularly crucial within the framework of Expectation-Maximization (EM), where the E-step is computationally challenging or even intractable. Although prior research has focused on scenarios involving convex cases with gradients of log densities that grow at most linearly, our work extends this framework to include polynomial growth. Taming techniques are employed to produce an explicit discretization scheme that yields a new class of stable, under such non-linearities, algorithms which are called tamed interactive particle Langevin algorithms (tIPLA). We obtain non-asymptotic convergence error estimates in Wasserstein-2 distance for the new class under an optimal rate.

On diffusion-based generative models and their error bounds: The log-concave case with full convergence estimates

We provide full theoretical guarantees for the convergence behaviour of diffusion-based generative models under the assumption of strongly logconcave data distributions while our approximating class of functions used for score estimation is made of Lipschitz continuous functions. We demonstrate via a motivating example, sampling from a Gaussian distribution with unknown mean, the powerfulness of our approach. In this case, explicit estimates are provided for the associated optimization problem, i.e. score approximation, while these are combined with the corresponding sampling estimates. As a result, we obtain the best known upper bound estimates in terms of key quantities of interest, such as the dimension and rates of convergence, for the Wasserstein-2 distance between the data distribution (Gaussian with unknown mean) and our sampling algorithm. Beyond the motivating example and in order to allow for the use of a diverse range of stochastic optimizers, we present our results using an $L^2$-accurate score estimation assumption, which crucially is formed under an expectation with respect to the stochastic optimizer and our novel auxiliary process that uses only known information. This approach yields the best known convergence rate for our sampling algorithm.

Taming under isoperimetry

In this article we propose a novel taming Langevin-based scheme called $\mathbf{sTULA}$ to sample from distributions with superlinearly growing log-gradient which also satisfy a Log-Sobolev inequality. We derive non-asymptotic convergence bounds in $KL$ and consequently total variation and Wasserstein-$2$ distance from the target measure. Non-asymptotic convergence guarantees are provided for the performance of the new algorithm as an optimizer. Finally, some theoretical results on isoperimertic inequalities for distributions with superlinearly growing gradients are provided. Key findings are a Log-Sobolev inequality with constant independent of the dimension, in the presence of a higher order regularization and a Poincare inequality with constant independent of temperature and dimension under a novel non-convex theoretical framework.

Interacting Particle Langevin Algorithm for Maximum Marginal Likelihood Estimation

We study a class of interacting particle systems for implementing a marginal maximum likelihood estimation (MLE) procedure to optimize over the parameters of a latent variable model. To do so, we propose a continuous-time interacting particle system which can be seen as a Langevin diffusion over an extended state space, where the number of particles acts as the inverse temperature parameter in classical settings for optimisation. Using Langevin diffusions, we prove nonasymptotic concentration bounds for the optimisation error of the maximum marginal likelihood estimator in terms of the number of particles in the particle system, the number of iterations of the algorithm, and the step-size parameter for the time discretisation analysis.

Kinetic Langevin MCMC Sampling Without Gradient Lipschitz Continuity -- the Strongly Convex Case

In this article we consider sampling from log concave distributions in Hamiltonian setting, without assuming that the objective gradient is globally Lipschitz. We propose two algorithms based on monotone polygonal (tamed) Euler schemes, to sample from a target measure, and provide non-asymptotic 2-Wasserstein distance bounds between the law of the process of each algorithm and the target measure. Finally, we apply these results to bound the excess risk optimization error of the associated optimization problem.

Langevin dynamics based algorithm e-TH$\varepsilon$O POULA for stochastic optimization problems with discontinuous stochastic gradient

We introduce a new Langevin dynamics based algorithm, called e-TH$\varepsilon$O POULA, to solve optimization problems with discontinuous stochastic gradients which naturally appear in real-world applications such as quantile estimation, vector quantization, CVaR minimization, and regularized optimization problems involving ReLU neural networks. We demonstrate both theoretically and numerically the applicability of the e-TH$\varepsilon$O POULA algorithm. More precisely, under the conditions that the stochastic gradient is locally Lipschitz in average and satisfies a certain convexity at infinity condition, we establish non-asymptotic error bounds for e-TH$\varepsilon$O POULA in Wasserstein distances and provide a non-asymptotic estimate for the expected excess risk, which can be controlled to be arbitrarily small. Three key applications in finance and insurance are provided, namely, multi-period portfolio optimization, transfer learning in multi-period portfolio optimization, and insurance claim prediction, which involve neural networks with (Leaky)-ReLU activation functions. Numerical experiments conducted using real-world datasets illustrate the superior empirical performance of e-TH$\varepsilon$O POULA compared to SGLD, ADAM, and AMSGrad in terms of model accuracy.

Statistical Finite Elements via Langevin Dynamics

The recent statistical finite element method (statFEM) provides a coherent statistical framework to synthesise finite element models with observed data. Through embedding uncertainty inside of the governing equations, finite element solutions are updated to give a posterior distribution which quantifies all sources of uncertainty associated with the model. However to incorporate all sources of uncertainty, one must integrate over the uncertainty associated with the model parameters, the known forward problem of uncertainty quantification. In this paper, we make use of Langevin dynamics to solve the statFEM forward problem, studying the utility of the unadjusted Langevin algorithm (ULA), a Metropolis-free Markov chain Monte Carlo sampler, to build a sample-based characterisation of this otherwise intractable measure. Due to the structure of the statFEM problem, these methods are able to solve the forward problem without explicit full PDE solves, requiring only sparse matrix-vector products. ULA is also gradient-based, and hence provides a scalable approach up to high degrees-of-freedom. Leveraging the theory behind Langevin-based samplers, we provide theoretical guarantees on sampler performance, demonstrating convergence, for both the prior and posterior, in the Kullback-Leibler divergence, and, in Wasserstein-2, with further results on the effect of preconditioning. Numerical experiments are also provided, for both the prior and posterior, to demonstrate the efficacy of the sampler, with a Python package also included.