Non-convergence to the optimal risk for Adam and stochastic gradient descent optimization in the training of deep neural networks

Despite the omnipresent use of stochastic gradient descent (SGD) optimization methods in the training of deep neural networks (DNNs), it remains, in basically all practically relevant scenarios, a fundamental open problem to provide a rigorous theoretical explanation for the success (and the limitations) of SGD optimization methods in deep learning. In particular, it remains an open question to prove or disprove convergence of the true risk of SGD optimization methods to the optimal true risk value in the training of DNNs. In one of the main results of this work we reveal for a general class of activations, loss functions, random initializations, and SGD optimization methods (including, for example, standard SGD, momentum SGD, Nesterov accelerated SGD, Adagrad, RMSprop, Adadelta, Adam, Adamax, Nadam, Nadamax, and AMSGrad) that in the training of any arbitrary fully-connected feedforward DNN it does not hold that the true risk of the considered optimizer converges in probability to the optimal true risk value. Nonetheless, the true risk of the considered SGD optimization method may very well converge to a strictly suboptimal true risk value.

On the logical skills of large language models: evaluations using arbitrarily complex first-order logic problems

We present a method of generating first-order logic statements whose complexity can be controlled along multiple dimensions. We use this method to automatically create several datasets consisting of questions asking for the truth or falsity of first-order logic statements in Zermelo-Fraenkel set theory. While the resolution of these questions does not require any knowledge beyond basic notation of first-order logic and set theory, it does require a degree of planning and logical reasoning, which can be controlled up to arbitrarily high difficulty by the complexity of the generated statements. Furthermore, we do extensive evaluations of the performance of various large language models, including recent models such as DeepSeek-R1 and OpenAI's o3-mini, on these datasets. All of the datasets along with the code used for generating them, as well as all data from the evaluations is publicly available at https://github.com/bkuckuck/logical-skills-of-llms.

Mathematical analysis of the gradients in deep learning

Deep learning algorithms -- typically consisting of a class of deep artificial neural networks (ANNs) trained by a stochastic gradient descent (SGD) optimization method -- are nowadays an integral part in many areas of science, industry, and also our day to day life. Roughly speaking, in their most basic form, ANNs can be regarded as functions that consist of a series of compositions of affine-linear functions with multidimensional versions of so-called activation functions. One of the most popular of such activation functions is the rectified linear unit (ReLU) function $\mathbb{R} \ni x \mapsto \max\{ x, 0 \} \in \mathbb{R}$. The ReLU function is, however, not differentiable and, typically, this lack of regularity transfers to the cost function of the supervised learning problem under consideration. Regardless of this lack of differentiability issue, deep learning practioners apply SGD methods based on suitably generalized gradients in standard deep learning libraries like {\sc TensorFlow} or {\sc Pytorch}. In this work we reveal an accurate and concise mathematical description of such generalized gradients in the training of deep fully-connected feedforward ANNs and we also study the resulting generalized gradient function analytically. Specifically, we provide an appropriate approximation procedure that uniquely describes the generalized gradient function, we prove that the generalized gradients are limiting Fr\'echet subgradients of the cost functional, and we conclude that the generalized gradients must coincide with the standard gradient of the cost functional on every open sets on which the cost functional is continuously differentiable.

Averaged Adam accelerates stochastic optimization in the training of deep neural network approximations for partial differential equation and optimal control problems

Deep learning methods - usually consisting of a class of deep neural networks (DNNs) trained by a stochastic gradient descent (SGD) optimization method - are nowadays omnipresent in data-driven learning problems as well as in scientific computing tasks such as optimal control (OC) and partial differential equation (PDE) problems. In practically relevant learning tasks, often not the plain-vanilla standard SGD optimization method is employed to train the considered class of DNNs but instead more sophisticated adaptive and accelerated variants of the standard SGD method such as the popular Adam optimizer are used. Inspired by the classical Polyak-Ruppert averaging approach, in this work we apply averaged variants of the Adam optimizer to train DNNs to approximately solve exemplary scientific computing problems in the form of PDEs and OC problems. We test the averaged variants of Adam in a series of learning problems including physics-informed neural network (PINN), deep backward stochastic differential equation (deep BSDE), and deep Kolmogorov approximations for PDEs (such as heat, Black-Scholes, Burgers, and Allen-Cahn PDEs), including DNN approximations for OC problems, and including DNN approximations for image classification problems (ResNet for CIFAR-10). In each of the numerical examples the employed averaged variants of Adam outperform the standard Adam and the standard SGD optimizers, particularly, in the situation of the scientific machine learning problems. The Python source codes for the numerical experiments associated to this work can be found on GitHub at https://github.com/deeplearningmethods/averaged-adam.

An overview of diffusion models for generative artificial intelligence

This article provides a mathematically rigorous introduction to denoising diffusion probabilistic models (DDPMs), sometimes also referred to as diffusion probabilistic models or diffusion models, for generative artificial intelligence. We provide a detailed basic mathematical framework for DDPMs and explain the main ideas behind training and generation procedures. In this overview article we also review selected extensions and improvements of the basic framework from the literature such as improved DDPMs, denoising diffusion implicit models, classifier-free diffusion guidance models, and latent diffusion models.

Non-convergence to global minimizers in data driven supervised deep learning: Adam and stochastic gradient descent optimization provably fail to converge to global minimizers in the training of deep neural networks with ReLU activation

Deep learning methods - consisting of a class of deep neural networks (DNNs) trained by a stochastic gradient descent (SGD) optimization method - are nowadays key tools to solve data driven supervised learning problems. Despite the great success of SGD methods in the training of DNNs, it remains a fundamental open problem of research to explain the success and the limitations of such methods in rigorous theoretical terms. In particular, even in the standard setup of data driven supervised learning problems, it remained an open research problem to prove (or disprove) that SGD methods converge in the training of DNNs with the popular rectified linear unit (ReLU) activation function with high probability to global minimizers in the optimization landscape. In this work we answer this question negatively. Specifically, in this work we prove for a large class of SGD methods that the considered optimizer does with high probability not converge to global minimizers of the optimization problem. It turns out that the probability to not converge to a global minimizer converges at least exponentially quickly to one as the width of the first hidden layer of the ANN and the depth of the ANN, respectively, increase. The general non-convergence results of this work do not only apply to the plain vanilla standard SGD method but also to a large class of accelerated and adaptive SGD methods such as the momentum SGD, the Nesterov accelerated SGD, the Adagrad, the RMSProp, the Adam, the Adamax, the AMSGrad, and the Nadam optimizers.

An Overview on Machine Learning Methods for Partial Differential Equations: from Physics Informed Neural Networks to Deep Operator Learning

The approximation of solutions of partial differential equations (PDEs) with numerical algorithms is a central topic in applied mathematics. For many decades, various types of methods for this purpose have been developed and extensively studied. One class of methods which has received a lot of attention in recent years are machine learning-based methods, which typically involve the training of artificial neural networks (ANNs) by means of stochastic gradient descent type optimization methods. While approximation methods for PDEs using ANNs have first been proposed in the 1990s they have only gained wide popularity in the last decade with the rise of deep learning. This article aims to provide an introduction to some of these methods and the mathematical theory on which they are based. We discuss methods such as physics-informed neural networks (PINNs) and deep BSDE methods and consider several operator learning approaches.

Convergence rates for the Adam optimizer

Stochastic gradient descent (SGD) optimization methods are nowadays the method of choice for the training of deep neural networks (DNNs) in artificial intelligence systems. In practically relevant training problems, usually not the plain vanilla standard SGD method is the employed optimization scheme but instead suitably accelerated and adaptive SGD optimization methods are applied. As of today, maybe the most popular variant of such accelerated and adaptive SGD optimization methods is the famous Adam optimizer proposed by Kingma & Ba in 2014. Despite the popularity of the Adam optimizer in implementations, it remained an open problem of research to provide a convergence analysis for the Adam optimizer even in the situation of simple quadratic stochastic optimization problems where the objective function (the function one intends to minimize) is strongly convex. In this work we solve this problem by establishing optimal convergence rates for the Adam optimizer for a large class of stochastic optimization problems, in particular, covering simple quadratic stochastic optimization problems. The key ingredient of our convergence analysis is a new vector field function which we propose to refer to as the Adam vector field. This Adam vector field accurately describes the macroscopic behaviour of the Adam optimization process but differs from the negative gradient of the objective function (the function we intend to minimize) of the considered stochastic optimization problem. In particular, our convergence analysis reveals that the Adam optimizer does typically not converge to critical points of the objective function (zeros of the gradient of the objective function) of the considered optimization problem but converges with rates to zeros of this Adam vector field.

Non-convergence of Adam and other adaptive stochastic gradient descent optimization methods for non-vanishing learning rates

Deep learning algorithms - typically consisting of a class of deep neural networks trained by a stochastic gradient descent (SGD) optimization method - are nowadays the key ingredients in many artificial intelligence (AI) systems and have revolutionized our ways of working and living in modern societies. For example, SGD methods are used to train powerful large language models (LLMs) such as versions of ChatGPT and Gemini, SGD methods are employed to create successful generative AI based text-to-image creation models such as Midjourney, DALL-E, and Stable Diffusion, but SGD methods are also used to train DNNs to approximately solve scientific models such as partial differential equation (PDE) models from physics and biology and optimal control and stopping problems from engineering. It is known that the plain vanilla standard SGD method fails to converge even in the situation of several convex optimization problems if the learning rates are bounded away from zero. However, in many practical relevant training scenarios, often not the plain vanilla standard SGD method but instead adaptive SGD methods such as the RMSprop and the Adam optimizers, in which the learning rates are modified adaptively during the training process, are employed. This naturally rises the question whether such adaptive optimizers, in which the learning rates are modified adaptively during the training process, do converge in the situation of non-vanishing learning rates. In this work we answer this question negatively by proving that adaptive SGD methods such as the popular Adam optimizer fail to converge to any possible random limit point if the learning rates are asymptotically bounded away from zero. In our proof of this non-convergence result we establish suitable pathwise a priori bounds for a class of accelerated and adaptive SGD methods, which are also of independent interest.

Learning rate adaptive stochastic gradient descent optimization methods: numerical simulations for deep learning methods for partial differential equations and convergence analyses

It is known that the standard stochastic gradient descent (SGD) optimization method, as well as accelerated and adaptive SGD optimization methods such as the Adam optimizer fail to converge if the learning rates do not converge to zero (as, for example, in the situation of constant learning rates). Numerical simulations often use human-tuned deterministic learning rate schedules or small constant learning rates. The default learning rate schedules for SGD optimization methods in machine learning implementation frameworks such as TensorFlow and Pytorch are constant learning rates. In this work we propose and study a learning-rate-adaptive approach for SGD optimization methods in which the learning rate is adjusted based on empirical estimates for the values of the objective function of the considered optimization problem (the function that one intends to minimize). In particular, we propose a learning-rate-adaptive variant of the Adam optimizer and implement it in case of several neural network learning problems, particularly, in the context of deep learning approximation methods for partial differential equations such as deep Kolmogorov methods, physics-informed neural networks, and deep Ritz methods. In each of the presented learning problems the proposed learning-rate-adaptive variant of the Adam optimizer faster reduces the value of the objective function than the Adam optimizer with the default learning rate. For a simple class of quadratic minimization problems we also rigorously prove that a learning-rate-adaptive variant of the SGD optimization method converges to the minimizer of the considered minimization problem. Our convergence proof is based on an analysis of the laws of invariant measures of the SGD method as well as on a more general convergence analysis for SGD with random but predictable learning rates which we develop in this work.