We consider the stochastic gradient method with random reshuffling ($\mathsf{RR}$) for tackling smooth nonconvex optimization problems. $\mathsf{RR}$ finds broad applications in practice, notably in training neural networks. In this work, we first investigate the concentration property of $\mathsf{RR}$'s sampling procedure and establish a new high probability sample complexity guarantee for driving the gradient (without expectation) below $\varepsilon$, which effectively characterizes the efficiency of a single $\mathsf{RR}$ execution. Our derived complexity matches the best existing in-expectation one up to a logarithmic term while imposing no additional assumptions nor changing $\mathsf{RR}$'s updating rule. Furthermore, by leveraging our derived high probability descent property and bound on the stochastic error, we propose a simple and computable stopping criterion for $\mathsf{RR}$ (denoted as $\mathsf{RR}$-$\mathsf{sc}$). This criterion is guaranteed to be triggered after a finite number of iterations, and then $\mathsf{RR}$-$\mathsf{sc}$ returns an iterate with its gradient below $\varepsilon$ with high probability. Moreover, building on the proposed stopping criterion, we design a perturbed random reshuffling method ($\mathsf{p}$-$\mathsf{RR}$) that involves an additional randomized perturbation procedure near stationary points. We derive that $\mathsf{p}$-$\mathsf{RR}$ provably escapes strict saddle points and efficiently returns a second-order stationary point with high probability, without making any sub-Gaussian tail-type assumptions on the stochastic gradient errors. Finally, we conduct numerical experiments on neural network training to support our theoretical findings.

Natural gradient descent has a remarkable property that in the small learning rate limit, it displays an invariance with respect to network reparameterizations, leading to robust training behavior even for highly covariant network parameterizations. We show that optimization algorithms with this property can be viewed as discrete approximations of natural transformations from the functor determining an optimizer's state space from the diffeomorphism group if its configuration manifold, to the functor determining that state space's tangent bundle from this group. Algorithms with this property enjoy greater efficiency when used to train poorly parameterized networks, as the network evolution they generate is approximately invariant to network reparameterizations. More specifically, the flow generated by these algorithms in the limit as the learning rate vanishes is invariant under smooth reparameterizations, the respective flows of the parameters being determined by equivariant maps. By casting this property a natural transformation, we allow for generalizations beyond equivariance with respect to group actions; this framework can account for non-invertible maps such as projections, creating a framework for the direct comparison of training behavior across non-isomorphic network architectures, and the formal examination of limiting behavior as network size increases by considering inverse limits of these projections, should they exist. We introduce a simple method of introducing this naturality more generally and examine a number of popular machine learning training algorithms, finding that most are unnatural.

Designing civil structures such as bridges, dams or buildings is a complex task requiring many synergies from several experts. Each is responsible for different parts of the process. This is often done in a sequential manner, e.g. the structural engineer makes a design under the assumption of certain material properties (e.g. the strength class of the concrete), and then the material engineer optimizes the material with these restrictions. This paper proposes a holistic optimization procedure, which combines the concrete mixture design and structural simulations in a joint, forward workflow that we ultimately seek to invert. In this manner, new mixtures beyond standard ranges can be considered. Any design effort should account for the presence of uncertainties which can be aleatoric or epistemic as when data is used to calibrate physical models or identify models that fill missing links in the workflow. Inverting the causal relations established poses several challenges especially when these involve physics-based models which most often than not do not provide derivatives/sensitivities or when design constraints are present. To this end, we advocate Variational Optimization, with proposed extensions and appropriately chosen heuristics to overcome the aforementioned challenges. The proposed methodology is illustrated using the design of a precast concrete beam with the objective to minimize the global warming potential while satisfying a number of constraints associated with its load-bearing capacity after 28days according to the Eurocode, the demoulding time as computed by a complex nonlinear Finite Element model, and the maximum temperature during the hydration.

While many phenomena in physics and engineering are formally high-dimensional, their long-time dynamics often live on a lower-dimensional manifold. The present work introduces an autoencoder framework that combines implicit regularization with internal linear layers and $L_2$ regularization (weight decay) to automatically estimate the underlying dimensionality of a data set, produce an orthogonal manifold coordinate system, and provide the mapping functions between the ambient space and manifold space, allowing for out-of-sample projections. We validate our framework's ability to estimate the manifold dimension for a series of datasets from dynamical systems of varying complexities and compare to other state-of-the-art estimators. We analyze the training dynamics of the network to glean insight into the mechanism of low-rank learning and find that collectively each of the implicit regularizing layers compound the low-rank representation and even self-correct during training. Analysis of gradient descent dynamics for this architecture in the linear case reveals the role of the internal linear layers in leading to faster decay of a "collective weight variable" incorporating all layers, and the role of weight decay in breaking degeneracies and thus driving convergence along directions in which no decay would occur in its absence. We show that this framework can be naturally extended for applications of state-space modeling and forecasting by generating a data-driven dynamic model of a spatiotemporally chaotic partial differential equation using only the manifold coordinates. Finally, we demonstrate that our framework is robust to hyperparameter choices.

The potential of learned models for fundamental scientific research and discovery is drawing increasing attention worldwide. Physics-informed neural networks (PINNs), where the loss function directly embeds governing equations of scientific phenomena, is one of the key techniques at the forefront of recent advances. PINNs are typically trained using stochastic gradient descent methods, akin to their deep learning counterparts. However, analysis in this paper shows that PINNs' unique loss formulations lead to a high degree of complexity and ruggedness that may not be conducive for gradient descent. Unlike in standard deep learning, PINN training requires globally optimum parameter values that satisfy physical laws as closely as possible. Spurious local optimum, indicative of erroneous physics, must be avoided. Hence, neuroevolution algorithms, with their superior global search capacity, may be a better choice for PINNs relative to gradient descent methods. Here, we propose a set of five benchmark problems, with open-source codes, spanning diverse physical phenomena for novel neuroevolution algorithm development. Using this, we compare two neuroevolution algorithms against the commonly used stochastic gradient descent, and our baseline results support the claim that neuroevolution can surpass gradient descent, ensuring better physics compliance in the predicted outputs. %Furthermore, implementing neuroevolution with JAX leads to orders of magnitude speedup relative to standard implementations.

This work introduces DADAO: the first decentralized, accelerated, asynchronous, primal, first-order algorithm to minimize a sum of $L$-smooth and $\mu$-strongly convex functions distributed over a given network of size $n$. Our key insight is based on modeling the local gradient updates and gossip communication procedures with separate independent Poisson Point Processes. This allows us to decouple the computation and communication steps, which can be run in parallel, while making the whole approach completely asynchronous. This leads to communication acceleration compared to synchronous approaches. Our new method employs primal gradients and does not use a multi-consensus inner loop nor other ad-hoc mechanisms such as Error Feedback, Gradient Tracking, or a Proximal operator. By relating the inverse of the smallest positive eigenvalue of the Laplacian matrix $\chi_1$ and the maximal resistance $\chi_2\leq \chi_1$ of the graph to a sufficient minimal communication rate between the nodes of the network, we show that our algorithm requires $\mathcal{O}(n\sqrt{\frac{L}{\mu}}\log(\frac{1}{\epsilon}))$ local gradients and only $\mathcal{O}(n\sqrt{\chi_1\chi_2}\sqrt{\frac{L}{\mu}}\log(\frac{1}{\epsilon}))$ communications to reach a precision $\epsilon$, up to logarithmic terms. Thus, we simultaneously obtain an accelerated rate for both computations and communications, leading to an improvement over state-of-the-art works, our simulations further validating the strength of our relatively unconstrained method.

Kernel methods are a popular class of nonlinear predictive models in machine learning. Scalable algorithms for learning kernel models need to be iterative in nature, but convergence can be slow due to poor conditioning. Spectral preconditioning is an important tool to speed-up the convergence of such iterative algorithms for training kernel models. However computing and storing a spectral preconditioner can be expensive which can lead to large computational and storage overheads, precluding the application of kernel methods to problems with large datasets. A Nystrom approximation of the spectral preconditioner is often cheaper to compute and store, and has demonstrated success in practical applications. In this paper we analyze the trade-offs of using such an approximated preconditioner. Specifically, we show that a sample of logarithmic size (as a function of the size of the dataset) enables the Nystrom-based approximated preconditioner to accelerate gradient descent nearly as well as the exact preconditioner, while also reducing the computational and storage overheads.

Stochastic networks and queueing systems often lead to Markov decision processes (MDPs) with large state and action spaces as well as nonconvex objective functions, which hinders the convergence of many reinforcement learning (RL) algorithms. Policy-gradient methods perform well on MDPs with large state and action spaces, but they sometimes experience slow convergence due to the high variance of the gradient estimator. In this paper, we show that some of these difficulties can be circumvented by exploiting the structure of the underlying MDP. We first introduce a new family of gradient estimators called score-aware gradient estimators (SAGEs). When the stationary distribution of the MDP belongs to an exponential family parametrized by the policy parameters, SAGEs allow us to estimate the policy gradient without relying on value-function estimation, contrary to classical policy-gradient methods like actor-critic. To demonstrate their applicability, we examine two common control problems arising in stochastic networks and queueing systems whose stationary distributions have a product-form, a special case of exponential families. As a second contribution, we show that, under appropriate assumptions, the policy under a SAGE-based policy-gradient method has a large probability of converging to an optimal policy, provided that it starts sufficiently close to it, even with a nonconvex objective function and multiple maximizers. Our key assumptions are that, locally around a maximizer, a nondegeneracy property of the Hessian of the objective function holds and a Lyapunov function exists. Finally, we conduct a numerical comparison between a SAGE-based policy-gradient method and an actor-critic algorithm. The results demonstrate that the SAGE-based method finds close-to-optimal policies more rapidly, highlighting its superior performance over the traditional actor-critic method.

Reward evaluation of episodes becomes a bottleneck in a broad range of reinforcement learning tasks. Our aim in this paper is to select a small but representative subset of a large batch of episodes, only on which we actually compute rewards for more efficient policy gradient iterations. We build a Gaussian process modeling of discounted returns or rewards to derive a positive definite kernel on the space of episodes, run an ``episodic" kernel quadrature method to compress the information of sample episodes, and pass the reduced episodes to the policy network for gradient updates. We present the theoretical background of this procedure as well as its numerical illustrations in MuJoCo tasks.

This paper studies distributed online learning under Byzantine attacks. The performance of an online learning algorithm is often characterized by (adversarial) regret, which evaluates the quality of one-step-ahead decision-making when an environment provides adversarial losses, and a sublinear bound is preferred. But we prove that, even with a class of state-of-the-art robust aggregation rules, in an adversarial environment and in the presence of Byzantine participants, distributed online gradient descent can only achieve a linear adversarial regret bound, which is tight. This is the inevitable consequence of Byzantine attacks, even though we can control the constant of the linear adversarial regret to a reasonable level. Interestingly, when the environment is not fully adversarial so that the losses of the honest participants are i.i.d. (independent and identically distributed), we show that sublinear stochastic regret, in contrast to the aforementioned adversarial regret, is possible. We develop a Byzantine-robust distributed online momentum algorithm to attain such a sublinear stochastic regret bound. Extensive numerical experiments corroborate our theoretical analysis.