Comparison of statistical distances can also enable distribution testing, quantification of distribution shifts, and provide methods to correct for distribution shift through domainadaptation[12]. Optimal transport theory provides a rich set of tools for comparing distributions inWasserstein Distance.

In this paper, we make the case that a scientific theory of deep learning is emerging. By this we mean a theory which characterizes important properties and statistics of the training process, hidden representations, final weights, and performance of neural networks. We pull together major strands of ongoing research in deep learning theory and identify five growing bodies of work that point toward such a theory: (a) solvable idealized settings that provide intuition for learning dynamics in realistic systems; (b) tractable limits that reveal insights into fundamental learning phenomena; (c) simple mathematical laws that capture important macroscopic observables; (d) theories of hyperparameters that disentangle them from the rest of the training process, leaving simpler systems behind; and (e) universal behaviors shared across systems and settings which clarify which phenomena call for explanation. Taken together, these bodies of work share certain broad traits: they are concerned with the dynamics of the training process; they primarily seek to describe coarse aggregate statistics; and they emphasize falsifiable quantitative predictions. We argue that the emerging theory is best thought of as a mechanics of the learning process, and suggest the name learning mechanics. We discuss the relationship between this mechanics perspective and other approaches for building a theory of deep learning, including the statistical and information-theoretic perspectives. In particular, we anticipate a symbiotic relationship between learning mechanics and mechanistic interpretability. We also review and address common arguments that fundamental theory will not be possible or is not important. We conclude with a portrait of important open directions in learning mechanics and advice for beginners. We host further introductory materials, perspectives, and open questions at learningmechanics.pub.

Training modern neural networks often relies on large learning rates, operating at the edge of stability, where the optimization dynamics exhibit oscillatory and chaotic behavior. Empirically, this regime often yields improved generalization performance, yet the underlying mechanism remains poorly understood. In this work, we represent stochastic optimizers as random dynamical systems, which often converge to a fractal attractor set (rather than a point) with a smaller intrinsic dimension. Building on this connection and inspired by Lyapunov dimension theory, we introduce a novel notion of dimension, coined the `sharpness dimension', and prove a generalization bound based on this dimension. Our results show that generalization in the chaotic regime depends on the complete Hessian spectrum and the structure of its partial determinants, highlighting a complexity that cannot be captured by the trace or spectral norm considered in prior work. Experiments across various MLPs and transformers validate our theory while also providing new insights into the recently observed phenomenon of grokking.

Daniel Whiteson is a particle physicist, who uses machine learning and statistical tools to analyze high-energy particle collisions. He is also a dedicated science communicator, having published books and comics, and is co-host of a science podcast. In his invited talk at the Fortieth AAAI Conference on Artificial Intelligence (AAAI-26), Daniel shared insights on both these aspects of his career. Daniel works at the Large Hadron Collider (LHC) at CERN, primarily looking at proton-proton collisions, which occur at 13 TeV, a massive 13,000 times the energy stored in a single proton. The majority of collisions result in known particles, such as electrons or muons.

Persistent homology (PH) encodes global information, such as cycles, and is thus increasingly integrated into graph neural networks (GNNs). PH methods in GNNs typically traverse an increasing sequence of subgraphs. In this work, we first expose limitations of this inclusion procedure. To remedy these shortcomings, we analyze contractions as a principled topological operation, in particular, for graph representation learning. We study the persistence of contraction sequences, which we call Contraction Homology (CH). We establish that forward PH and CH differ in expressivity. We then introduce Hourglass Persistence, a class of topological descriptors that interleave a sequence of inclusions and contractions to boost expressivity, learnability, and stability. We also study related families parametrized by two paradigms. We also discuss how our framework extends to simplicial and cellular networks. We further design efficient algorithms that are pluggable into end-to-end differentiable GNN pipelines, enabling consistent empirical improvements over many PH methods across standard real-world graph datasets. Code is available at \href{https://github.com/Aalto-QuML/Hourglass}{this https URL}.

Deep learning (DL) has become a cornerstone of modern machine learning (ML) praxis. We introduce the R package mlr3torch, which is an extensible DL framework for the mlr3 ecosystem. It is built upon the torch package, and simplifies the definition, training, and evaluation of neural networks for both tabular data and generic tensors (e.g., images) for classification and regression. The package implements predefined architectures, and torch models can easily be converted to mlr3 learners. It also allows users to define neural networks as graphs. This representation is based on the graph language defined in mlr3pipelines and allows users to define the entire modeling workflow, including preprocessing, data augmentation, and network architecture, in a single graph. Through its integration into the mlr3 ecosystem, the package allows for convenient resampling, benchmarking, preprocessing, and more. We explain the package's design and features and show how to customize and extend it to new problems. Furthermore, we demonstrate the package's capabilities using three use cases, namely hyperparameter tuning, fine-tuning, and defining architectures for multimodal data. Finally, we present some runtime benchmarks.

Predictions from machine learning algorithms can vary across random seeds, inducing instability in downstream debiased machine learning estimators. We formalize random seed stability via a concentration condition and prove that subbagging guarantees stability for any bounded-outcome regression algorithm. We introduce a new cross-fitting procedure, adaptive cross-bagging, which simultaneously eliminates seed dependence from both nuisance estimation and sample splitting in debiased machine learning. Numerical experiments confirm that the method achieves the targeted level of stability whereas alternatives do not. Our method incurs a small computational penalty relative to standard practice whereas alternative methods incur large penalties.

Empirical studies of trained models often report a transient regime in which signal is detectable in a finite gradient descent time window before overfitting dominates. We provide an analytically tractable random-matrix model that reproduces this phenomenon for gradient flow in a linear teacher--student setting. In this framework, learning occurs when an isolated eigenvalue separates from a noisy bulk, before eventually disappearing in the overfitting regime. The key ingredient is anisotropy in the input covariance, which induces fast and slow directions in the learning dynamics. In a two-block covariance model, we derive the full time-dependent bulk spectrum of the symmetrized weight matrix through a $2\times 2$ Dyson equation, and we obtain an explicit outlier condition for a rank-one teacher via a rank-two determinant formula. This yields a transient Baik-Ben Arous-Péché (BBP) transition: depending on signal strength and covariance anisotropy, the teacher spike may never emerge, emerge and persist, or emerge only during an intermediate time interval before being reabsorbed into the bulk. We map the corresponding phase diagrams and validate the theory against finite-size simulations. Our results provide a minimal solvable mechanism for early stopping as a transient spectral effect driven by anisotropy and noise.

We derive explicit non-asymptotic PAC-Bayes generalization bounds for Gibbs posteriors, that is, data-dependent distributions over model parameters obtained by exponentially tilting a prior with the empirical risk. Unlike classical worst-case complexity bounds based on uniform laws of large numbers, which require explicit control of the model space in terms of metric entropy (integrals), our analysis yields posterior-averaged risk bounds that can be applied to overparameterized models and adapt to the data structure and the intrinsic model complexity. The bound involves a marginal-type integral over the parameter space, which we analyze using tools from singular learning theory to obtain explicit and practically meaningful characterizations of the posterior risk. Applications to low-rank matrix completion and ReLU neural network regression and classification show that the resulting bounds are analytically tractable and substantially tighter than classical complexity-based bounds. Our results highlight the potential of PAC-Bayes analysis for precise finite-sample generalization guarantees in modern overparameterized and singular models.

Physics-Informed Neural Networks (PINNs) often suffer from slow convergence, training instability, and reduced accuracy on challenging partial differential equations due to the anisotropic and rapidly varying geometry of their loss landscapes. We propose a lightweight curvature-aware optimization framework that augments existing first-order optimizers with an adaptive predictive correction based on secant information. Consecutive gradient differences are used as a cheap proxy for local geometric change, together with a step-normalized secant curvature indicator to control the correction strength. The framework is plug-and-play, computationally efficient, and broadly compatible with existing optimizers, without explicitly forming second-order matrices. Experiments on diverse PDE benchmarks show consistent improvements in convergence speed, training stability, and solution accuracy over standard optimizers and strong baselines, including on the high-dimensional heat equation, Gray--Scott system, Belousov--Zhabotinsky system, and 2D Kuramoto--Sivashinsky system.