Non-asymptotic Convergence Analysis of the Stochastic Gradient Hamiltonian Monte Carlo Algorithm with Discontinuous Stochastic Gradients and Applications to Training of ReLU Neural Networks

Core Concepts

The paper provides a non-asymptotic analysis of the convergence of the stochastic gradient Hamiltonian Monte Carlo (SGHMC) algorithm to a target measure in Wasserstein-1 and Wasserstein-2 distance, allowing for discontinuous stochastic gradients. This enables explicit upper bounds on the expected excess risk of non-convex stochastic optimization problems with discontinuous stochastic gradients, including the training of neural networks with ReLU activation function.

Abstract

The paper considers the nonconvex stochastic optimization problem of minimizing the expected risk u(θ) = E[U(θ, X)], where U is a measurable function and X is an m-dimensional random variable. The authors focus on an alternative method to tackle the problem of sampling from the target distribution πβ, which is the unique invariant measure of the Langevin stochastic differential equation.

The authors introduce the stochastic gradient Hamiltonian Monte Carlo (SGHMC) algorithm, which can be viewed as the analogue of stochastic gradient methods augmented with momentum. Crucially, the authors allow the stochastic gradient H to be discontinuous, satisfying only a continuity in average condition.

Under this setting, the authors provide non-asymptotic results in Wasserstein-1 and Wasserstein-2 distance between the law of the n-th iterate of the SGHMC algorithm and the target distribution. This further allows them to provide a non-asymptotic upper bound for the expected excess risk of the associated optimization problem.

To illustrate the applicability of their results, the authors present three key examples in statistical machine learning: quantile estimation, optimization involving ReLU neural networks, and hedging under asymmetric risk, where the corresponding functions H are discontinuous. Numerical results support the theoretical findings and demonstrate the superiority of the SGHMC algorithm over its SGLD counterpart.

Stats

E[|U(θ, X)|] < ∞ for all θ ∈ Rd
E[|X0|^4(ρ+1)] < ∞ and E[|K̄1(X0)|^2] < ∞
There exists L > 0 such that E[|H(θ, X0) - H(θ', X0)|] ≤ L|θ - θ'|
There exist A: Rm → Rd×d and B: Rm → R such that ⟨θ, A(x)θ⟩ ≥ 0, ⟨F(θ, x), θ⟩ ≥ ⟨θ, A(x)θ⟩ - B(x), the smallest eigenvalue of E[|A(X0)|] is a > 0, and E[|B(X0)|] = b ≥ 0

Quotes

"Crucially, compared to the existing literature on SGHMC, we allow its stochastic gradient to be discontinuous. This allows us to provide explicit upper bounds, which can be controlled to be arbitrarily small, for the expected excess risk of non-convex stochastic optimization problems with discontinuous stochastic gradients, including, among others, the training of neural networks with ReLU activation function."

Key Insights Distilled From

Non-asymptotic convergence analysis of the stochastic gradient Hamiltonian Monte Carlo algorithm with discontinuous stochastic gradient with applications to training of ReLU neural networks

by Luxu Liang, ... at arxiv.org 09-26-2024

https://arxiv.org/pdf/2409.17107.pdf

Deeper Inquiries

How can the SGHMC algorithm be extended to handle more general forms of discontinuous stochastic gradients beyond the continuity in average condition?

The SGHMC algorithm can be extended to accommodate more general forms of discontinuous stochastic gradients by incorporating additional regularization techniques or modifying the structure of the stochastic gradient itself. One approach is to utilize a piecewise-defined function for the stochastic gradient, allowing for different behaviors in different regions of the parameter space. This can be achieved by defining the stochastic gradient as a combination of multiple functions, each tailored to specific regions where the gradient may exhibit discontinuities.
Another potential extension involves the use of robust optimization techniques that can handle noise and discontinuities more effectively. For instance, employing techniques such as subgradient methods or proximal algorithms can provide a framework for dealing with non-smooth optimization problems. Additionally, integrating adaptive learning rates that adjust based on the observed behavior of the gradients can help mitigate the effects of discontinuities.
Moreover, one could explore the use of ensemble methods that combine multiple stochastic gradient estimates, thereby smoothing out the effects of discontinuities. This ensemble approach can enhance the robustness of the SGHMC algorithm, allowing it to converge more reliably in the presence of challenging gradient landscapes.

What are the potential limitations or drawbacks of the SGHMC algorithm compared to other optimization methods for non-convex problems with discontinuous gradients?

While the SGHMC algorithm offers several advantages, such as its ability to incorporate momentum and its robustness to gradient noise, it also has potential limitations compared to other optimization methods. One significant drawback is its reliance on the choice of hyperparameters, particularly the step size and friction coefficient. If these parameters are not carefully tuned, the algorithm may converge slowly or even diverge, especially in the presence of discontinuous gradients.
Additionally, SGHMC may struggle with high-dimensional optimization problems where the landscape is particularly complex. The presence of discontinuities can lead to erratic behavior in the sampling process, making it difficult for the algorithm to explore the parameter space effectively. In contrast, other methods like Adam or RMSProp, which utilize adaptive learning rates, may provide more stable convergence in such scenarios.
Furthermore, the theoretical guarantees provided for SGHMC under the continuity in average condition may not hold in more general cases of discontinuous gradients. This limitation can result in less predictable performance compared to methods that have been extensively studied and validated under a broader range of conditions.
Lastly, while SGHMC is designed to sample from the posterior distribution in Bayesian inference, it may not be as efficient as other MCMC methods, particularly when the target distribution is highly multimodal or has complex dependencies. This inefficiency can lead to longer computation times and increased resource consumption.

Can the theoretical analysis be further improved to provide tighter bounds on the convergence rates or to relax some of the assumptions made in this work?

Yes, the theoretical analysis of the SGHMC algorithm can be further improved to provide tighter bounds on convergence rates and to relax some of the assumptions made in the current work. One avenue for improvement is to refine the mathematical framework used to analyze the Wasserstein distances. By employing advanced techniques from optimal transport theory, it may be possible to derive sharper bounds that account for the specific characteristics of the discontinuous stochastic gradients.
Additionally, relaxing the assumptions related to the continuity of the stochastic gradient could be explored. For instance, instead of requiring a strict continuity in average condition, one could investigate weaker forms of continuity or boundedness that still ensure convergence. This would broaden the applicability of the SGHMC algorithm to a wider range of practical problems.
Moreover, incorporating techniques from non-convex optimization theory, such as the use of Lyapunov functions or stability analysis, could enhance the robustness of the convergence guarantees. By establishing conditions under which the SGHMC algorithm maintains stability in the presence of discontinuities, the theoretical framework could be made more comprehensive.
Finally, empirical studies could complement the theoretical analysis by providing insights into the behavior of the SGHMC algorithm under various conditions. By systematically varying the parameters and analyzing the resulting convergence behavior, researchers can identify patterns that may inform future theoretical developments and lead to more generalized convergence results.