A Dynamical System View of Langevin-Based Non-Convex Sampling

Non-convex sampling is a key challenge in machine learning, central to non-convex optimization in deep learning as well as to approximate probabilistic inference. Despite its significance, theoretically there remain many important challenges: Existing guarantees (1) typically only hold for the averaged iterates rather than the more desirable last iterates, (2) lack convergence metrics that capture the scales of the variables such as Wasserstein distances, and (3) mainly apply to elementary schemes such as stochastic gradient Langevin dynamics. In this paper, we develop a new framework that lifts the above issues by harnessing several tools from the theory of dynamical systems. Our key result is that, for a large class of state-of-the-art sampling schemes, their last-iterate convergence in Wasserstein distances can be reduced to the study of their continuous-time counterparts, which is much better understood. Coupled with standard assumptions of MCMC sampling, our theory immediately yields the last-iterate Wasserstein convergence of many advanced sampling schemes such as proximal, randomized mid-point, and Runge-Kutta integrators. Beyond existing methods, our framework also motivates more efficient schemes that enjoy the same rigorous guarantees.

Paper

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Peer review

Reviewer 3YTY7/10 · confidence 3/52023-07-01

Summary

This paper presents a general framework for studying the convergence of last-iterate, noisy, and possibly biased Langevin-like discrete time approximations to the continuous Langevin flow for sampling from a distribution.

Strengths

This paper is (with one small quibble which I will explain below) very well written and well explained. Using the machinery of asymptotic pseudotrajectories, it establishes asymptotic convergence of a wide range of discrete time sampling schemes to the Boltzman distribution $e^{-f}$. The advantage of the pseudotrajectory framework is that it replaces standard "Cauchy-type" convergence (which requires checking that an infinitely long tail of iterates converge) with a weaker notion of convergence that only requires "finite length" tails. The upshot is that, due to cited source [6], this weaker sense of convergence is sufficient for convergence to a limit point of the original flow $\Phi$, provided that $\Phi$ has a unique fixed point. This allows for much more freedom in the analysis, and hence encompasses a wider range of conditions. The technique also has advantages of discretization-based approaches as explained by the author.

Weaknesses

My biggest complain with the paper is that perhaps the most interesting part of the framework is the 2-line proof of Theorem 2 relegated to the appendix. This argument relies on the limit-set characterization of [6] to show that asymptotic pseudotrajectories are sufficient to ensure convergence to the fixed point of the Langevin flow, namely the correct Boltzman distribution. I think the authors should explain this point in the body, and explain which theorem of [6] is being invoked (I suspect Thm 0.1), and how it's conditions are met. That way, the reader understands not simply how the proof framework of the paper works, but why we should believe that is somehow the "correct" one.

Questions

What is the theorem of [6] being invoked here? Can the authors explain its conditions and why they are met.

Rating

7: Accept: Technically solid paper, with high impact on at least one sub-area, or moderate-to-high impact on more than one areas, with good-to-excellent evaluation, resources, reproducibility, and no unaddressed ethical considerations.

Confidence

3: You are fairly confident in your assessment. It is possible that you did not understand some parts of the submission or that you are unfamiliar with some pieces of related work. Math/other details were not carefully checked.

Soundness

3 good

Presentation

3 good

Contribution

3 good

Limitations

This work is purely asymptotic, and provides no rates of convergence.

Reviewer Vq758/10 · confidence 3/52023-07-06

Summary

The authors offer theoretical guarantees on the convergence of the last iterate of a very generic class of sampling methods to the stationary distribution for a very large classe of sampling schemes in non-convex settings. This is achieved by showing that a large class of discrete sampling schemes can be mapped to continuous time ones and then to a Wasserstein asymptotic pseudo-trajectory. The distribution at large times of this process then converges to the stationary one under quite general assumptions on the Langevin noise and an opportune annealing scheme for the learning rate.

Strengths

The paper addresses the interesting and actively researched problem of sampling non-convex, high dimensional densities. It explores a general framework that can be specialised to a wide range of sampling schemes, thereby providing a valuable guarantee for practical sampling scenarios. Notably, the authors employ a novel proof technique, which, to the best of my knowledge, is unique in the context of sampling problems. This innovative approach contributes to the originality of the paper and distinguishes it from existing research in the field, which mostly study these problems as gradient flows. Furthermore, the paper exhibits exceptional writing quality, being highly readable, well-structured, and accessible to a broad audience. These qualities enhance its overall impact and make it easier for readers to grasp the main idea. Considering these strengths, I strongly believe that this paper is of high caliber. It offers significant contributions to the field, with its practical relevance, original proof technique, and excellent presentation.

Weaknesses

I think this is a solid paper without major weaknesses, so I just have a minor remark. The main result of this paper is showing that at very large times the sampling schemes converge to the desired distribution. It would be interesting to relax this condition and obtain bounds on the Wasserstein distance for a large (but finite) number of steps.

Questions

1. Within this framework, is it possible to extract how the typical time to convergence scales with the size of the system? (for example in the sense of obtaining a lower bound on the number of steps T(epsilon) to obtain a distance between the distribution after T steps and the stationary one less than epsilon). 2. Related to the previous point: can you say something quantitative on the performance of ORMM beyond requiring less gradient calls? 3. Can you comment on the case where sigma(x_k)=1/beta_k in the definition of LRM, where beta_k is positively diverging as k increase?

Rating

8: Strong Accept: Technically strong paper, with novel ideas, excellent impact on at least one area, or high-to-excellent impact on multiple areas, with excellent evaluation, resources, and reproducibility, and no unaddressed ethical considerations.

Confidence

3: You are fairly confident in your assessment. It is possible that you did not understand some parts of the submission or that you are unfamiliar with some pieces of related work. Math/other details were not carefully checked.

Soundness

3 good

Presentation

4 excellent

Contribution

3 good

Limitations

This paper contains no applications or experiments, as it's expected by a paper of this kind.

Reviewer vdDX5/10 · confidence 3/52023-07-06

Summary

The work studies when a discretized Langevin dynamics under the Robbins-Monro-type stepsizes can converge to the Gibbs distribution. The paper obtains asymptotic results with very mild assumptions, and the framework not only includes Euler discretization, but many other sampling schemes as well, such as mirror Langevin, proximal, randomized mid-point and Runge-Kutta methods. The analysis builds upon constructing a continuous-time trajectory via interpolating the iterates, Wasserstein asymptotic pseudotrajectory and checking the stability condition by invoking the dynamical system theory.

Strengths

The paper is built upon solid mathematical analysis and it is a nice contribution to the vast literature of Langevin algorithms in machine learning. The builds provides a unified framework for the asymptotic guarantees under the Robbins-Monro scheme.

Weaknesses

Even though the mathematical theory is nice, the results may not have too much practical importance. The author(s) emphasized that this work is about asymptotic analysis instead of the non-asymptotic analysis. However, because the results are of asymptotic nature, it not clear to me what insights the results can provide concerning the schemes such as mirror Langevin, proximal, randomized mid-point and Runge-Kutta methods, because you only have asymptotic guarantees, it is impossible to use these results to compare these algorithms with more classic and basic Euler discretization of Langevin algorithms. Also, I find the discussion of existing literature less satisfactory. Some of the claims and statements may not be that accurate. For example, on page 1, ``Existing guarantees suffer from the drawback of lacking guarantees for the last-iterates’’ ``the convergence is typically given on the averaged iterates instead of the more natural last iterates’’. To the best of my knowledge, there are numerous works on Langevin algorithms in the past decade and most of them are about last iterates guarantees in Wasserstein, KL or other distances; see e.g. Dalalyan and Karagulyan (2019), Dalalyan and Riou-Durand (2020), Ma et al. (2019), Ma et al. (2021), Raginsky et al. (2017), Gao et al. (2022). ``and little is known beyond the elementary schemes of stochastic gradient Langevin dynamics.’’ This is not accurate either. There have been many studies in the literature about underdamped Langevin, high-order Langevin, non-reversible Langevin and other variants of SGLD such as Dalalyan and Riou-Durand (2020), Hu et al. (2020), Ma et al. (2021), Mou et al. (2021), Gao et al. (2022).

Questions

(1) Page 4. ``The usual Lyapunov-type analysis for sampling algorithms focuses on bounding the change in relative entropy across iterations…” ``this makes the Lyapunov analysis applicable only to the simple Euler-Maruyama discreteization of (LD)’’ I am not too sure whether these two statements are accurate. Lyapunov functions are often used in analyis of Langevin algorithms, to show uniform bounds on the moments, e.g. Raginsky et al. (2017), in the coupling methods, e.g. Dalalyan and Riou-Durand (2020). It is definitely applicable beyond the Euler-Maruyama scheme, e.g. Dalalyan and Riou-Durand (2020) uses the disretization proposed in Cheng et al. (2018) to analyze kinetic Langevin dynamics. (2) One technical point I would like to see more discussions is that in equation (1) in your Definition 1, it is for fixed $T>0$. Actually the dependence on $T$ can be exponential in $T$, which is quite common for weak approximation error in the literature. However, in order for the Langevin algorithm to converge to the Gibbs distribution, one often needs uniform-in-time guarantees, and would you need $T\rightarrow\infty$ in order to obtain Theorem 2? (3) Theorem 2 is a very nice and clean result. But I am surprised that you only need assumption (10) which is an assumption on the discretized dynamics only. The reason I am asking is that it seems to me that Assumptions 1-3 alone do not guarantee that the continuous-time Langevin SDE has a unique stationary distribution. If Theorem 2 holds, that means assumption (10) can imply that the continuous-time Langevin SDE has a unique stationary distribution? The existence of $\pi$ is necessary for Theorem 2 to hold.

Rating

5: Borderline accept: Technically solid paper where reasons to accept outweigh reasons to reject, e.g., limited evaluation. Please use sparingly.

Confidence

3: You are fairly confident in your assessment. It is possible that you did not understand some parts of the submission or that you are unfamiliar with some pieces of related work. Math/other details were not carefully checked.

Soundness

3 good

Presentation

3 good

Contribution

3 good

Limitations

I did not see such discussions about limitations.

Reviewer hN2a7/10 · confidence 4/52023-07-06

Summary

This paper gives a unified asymptotic analysis of a broad class of stochastic algorithms that encompasses several variants of the Langevin algorithm. In particular, it can handle issues of inexact gradients, bias, noise, and problems beyond gradient-based algorithms. The key technique is the introduction of an intermediate process, termed the *Picard process*, which fits between the iterates and the continuous-time

Strengths

The main strength of this paper is the unified nature of the convergence results. The general framework encompasses a fairly large variety of Langevin-type algorithms, and likely a decent class of problems beyond Langevin algorithms. It also gives a clean, unified analysis.

Weaknesses

My only major criticism is that the paper seems to overstate the novelty of the analytic methods. In particular, I have not seen the specific Picard process defined here, but several works introduce related processes that fit between the iterates and the continuous time process. This enables similar triangle-inequality based convergence proofs. For example (but not limited to): Chau, Ngoc Huy, et al. "On stochastic gradient langevin dynamics with dependent data streams: The fully nonconvex case." SIAM Journal on Mathematics of Data Science 3.3 (2021): 959-986. Bubeck, Sébastien, Ronen Eldan, and Joseph Lehec. "Sampling from a log-concave distribution with projected Langevin Monte Carlo." Discrete & Computational Geometry 59 (2018): 757-783. Additionally, last iterate convergence guarantees are not particularly rare. Both works cited above give last-iterate bounds from corresponding stationary distributions. Many of the works citing these papers do as well. On a minor note, there are some confusing notations. * $b_k$ is used for the bias, but then gets re-defined in the proof of Lemma 2. * Using $\sigma$ for both the diffusion matrix and the variance bound on the gradient noise is mildly confusing. * At the end of the proof of Lemma 1, it should be the limit as $n\to\infty$, instead of $k\to \infty$

Questions

* Can you give examples beyond Langevin-type algorithms for which you can apply the method? * Can you get some more quantitative guarantees beyond asymptotic convergence?

Rating

7: Accept: Technically solid paper, with high impact on at least one sub-area, or moderate-to-high impact on more than one areas, with good-to-excellent evaluation, resources, reproducibility, and no unaddressed ethical considerations.

Confidence

4: You are confident in your assessment, but not absolutely certain. It is unlikely, but not impossible, that you did not understand some parts of the submission or that you are unfamiliar with some pieces of related work.

Soundness

4 excellent

Presentation

3 good

Contribution

3 good

Limitations

These are adequately addressed.

Reviewer Vq752023-08-13

Thanks for the rebuttal. The responses were detailed and insightful, and I am happy to keep the current score

Reviewer 3YTY2023-08-14

Thank you!

I will likely maintain my score, but please add the two-line proof mentioned in my review to the body. And please include your exposition above in Theorem 5.7 (i) in M. Benaïm (2006) to the appendix.

Authorsrebuttal2023-08-15

Thanks again for your time and your fruitful comments. We will definitely include what was discussed in the final revision.

Reviewer hN2a2023-08-18

Response

Thank you for your updates. As I mentioned, I am quite positive on this work. The main thing for me, is to place it into the context of existing work better, which I believe you have done.

Authorsrebuttal2023-08-20

Official Comment by Authors

Thank you for the expert's review. We also express our gratitude again for pointing out the missing link to prior work.

Reviewer vdDX2023-08-19

Thanks for the very detailed response. I think some of your explanations really helped me to understand and appreciate your work. Even though the practical relevance of your work is still not that convincing to me, I do appreciate your work provide a unified framework for sampling a very general class of targets, which is a nice addition to the literature of Langevin algorithms. I will raise my score.

Authorsrebuttal2023-08-20

Official Comment by Authors

Thank you for the constructive criticism and the re-assessment; we promise to revise our manuscript to incorporate the discussion with the Reviewer.

Program Chairsdecision2023-09-21

Decision

Accept (spotlight)

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