OpenRaiser/Intern-Atlas huggingface dataset:
Error bounds for particle gradient descent, and extensions of the log-Sobolev and Talagrand inequalities
Venue: Journal JMLR 2025
Year: 2025

We prove non-asymptotic error bounds for particle gradient descent (PGD, Kuntz et al., 2023), a recently introduced algorithm for maximum likelihood estimation of large latent variable models obtained by discretizing a gradient flow of the free energy. We begin by showing that the flow converges exponentially fast to the free energy's minimizers for models satisfying a condition that generalizes both the log-Sobolev and the Polyak--Łojasiewicz inequalities (LSI and PŁI, respectively). We achieve this by extending a result well-known in the optimal transport literature (that the LSI implies the Talagrand inequality) and its counterpart in the optimization literature (that the PŁI implies the so-called quadratic growth condition), and applying the extension to our new setting. We also generalize the Bakry--Émery Theorem and show that the LSI/PŁI extension holds for models with strongly concave log-likelihoods. For such models, we further control PGD's discretization error and obtain the non-asymptotic error bounds. While we are motivated by the study of PGD, we believe that the inequalities and results we extend may be of independent interest.
Test-Time Training on Video Streams
Venue: Journal JMLR 2025
Year: 2025

Prior work has established Test-Time Training (TTT) as a general framework to further improve a trained model at test time. Before making a prediction on each test instance, the model is first trained on the same instance using a self-supervised task such as reconstruction. We extend TTT to the streaming setting, where multiple test instances - video frames in our case - arrive in temporal order. Our extension is online TTT: The current model is initialized from the previous model, then trained on the current frame and a small window of frames immediately before. Online TTT significantly outperforms the fixed-model baseline for four tasks, on three real-world datasets. The improvements are more than 2.2x and 1.5x for instance and panoptic segmentation. Surprisingly, online TTT also outperforms its offline variant that accesses strictly more information, training on all frames from the entire test video regardless of temporal order. This finding challenges those in prior work using synthetic videos. We formalize a notion of locality as the advantage of online over offline TTT, and analyze its role with ablations and a theory based on bias-variance trade-off.
Learning-to-Optimize with PAC-Bayesian Guarantees: Theoretical Considerations and Practical Implementation
Venue: Journal JMLR 2025
Year: 2025

We use the PAC-Bayesian theory for the setting of learning-to-optimize. To the best of our knowledge, we present the first framework to learn optimization algorithms with provable generalization guarantees (PAC-Bayesian bounds) and explicit trade-off between convergence guarantees and convergence speed, which contrasts with the typical worst-case analysis. Our learned optimization algorithms provably outperform related ones derived from a (deterministic) worst-case analysis. The results rely on PAC-Bayesian bounds for general, possibly unbounded loss-functions based on exponential families. Then, we reformulate the learning procedure into a one-dimensional minimization problem and study the possibility to find a global minimum. Furthermore, we provide a concrete algorithmic realization of the framework and new methodologies for learning-to-optimize, and we conduct four practically relevant experiments to support our theory. With this, we showcase that the provided learning framework yields optimization algorithms that provably outperform the state-of-the-art by orders of magnitude.
Conditional Wasserstein Distances with Applications in Bayesian OT Flow Matching
Venue: Journal JMLR 2025
Year: 2025

In inverse problems, many conditional generative models approximate the posterior measure by minimizing a distance between the joint measure and its learned approximation. While this approach also controls the distance between the posterior measures in the case of the Kullback--Leibler divergence, this is in general not hold true for the Wasserstein distance. In this paper, we introduce a conditional Wasserstein distance via a set of restricted couplings that equals the expected Wasserstein distance of the posteriors. Interestingly, the dual formulation of the conditional Wasserstein-1 flow resembles losses in the conditional Wasserstein GAN literature in a quite natural way. We derive theoretical properties of the conditional Wasserstein distance, characterize the corresponding geodesics and velocity fields as well as the flow ODEs. Subsequently, we propose to approximate the velocity fields by relaxing the conditional Wasserstein distance. Based on this, we propose an extension of OT Flow Matching for solving Bayesian inverse problems and demonstrate its numerical advantages on an inverse problem and class-conditional image generation.
On the Natural Gradient of the Evidence Lower Bound
Venue: Journal JMLR 2025
Year: 2025

This article studies the Fisher-Rao gradient, also referred to as the natural gradient, of the evidence lower bound (ELBO) which plays a central role in generative machine learning. It reveals that the gap between the evidence and its lower bound, the ELBO, has essentially a vanishing natural gradient within unconstrained optimization. As a result, maximization of the ELBO is equivalent to minimization of the Kullback-Leibler divergence from a target distribution, the primary objective function of learning. Building on this insight, we derive a condition under which this equivalence persists even when optimization is constrained to a model. This condition yields a geometric characterization, which we formalize through the notion of a cylindrical model.
Stable learning using spiking neural networks equipped with affine encoders and decoders
Venue: Journal JMLR 2025
Year: 2025

We study the learning problem associated with spiking neural networks. Specifically, we focus on spiking neural networks composed of simple spiking neurons having only positive synaptic weights, equipped with an affine encoder and decoder; we refer to these as affine spiking neural networks. These neural networks are shown to depend continuously on their parameters, which facilitates classical covering number-based generalization statements and supports stable gradient-based training. We demonstrate that the positivity of the weights enables a wide range of expressivity results, including rate-optimal approximation of smooth functions and dimension-independent approximation of Barron regular functions. In particular, we show in theory and simulations that affine spiking neural networks are capable of approximating shallow ReLU neural networks. Furthermore, we apply these affine spiking neural networks to standard machine learning benchmarks and reach competitive results. Finally, we observe that from a generalization perspective, contrary to feedforward neural networks or previous results for general spiking neural networks, the depth has little to no adverse effect on the generalization capabilities.
Sharp Bounds for Sequential Federated Learning on Heterogeneous Data
Venue: Journal JMLR 2025
Year: 2025

There are two paradigms in Federated Learning (FL): parallel FL (PFL), where models are trained in a parallel manner across clients, and sequential FL (SFL), where models are trained in a sequential manner across clients. Specifically, in PFL, clients perform local updates independently and send the updated model parameters to a global server for aggregation; in SFL, one client starts its local updates only after receiving the model parameters from the previous client in the sequence. In contrast to that of PFL, the convergence theory of SFL on heterogeneous data is still lacking. To resolve the theoretical dilemma of SFL, we establish sharp convergence guarantees for SFL on heterogeneous data with both upper and lower bounds. Specifically, we derive the upper bounds for the strongly convex, general convex and non-convex objective functions, and construct the matching lower bounds for the strongly convex and general convex objective functions. Then, we compare the upper bounds of SFL with those of PFL, showing that SFL outperforms PFL on heterogeneous data (at least, when the level of heterogeneity is relatively high). Experimental results validate the counterintuitive theoretical finding.
Continuum Attention for Neural Operators
Venue: Journal JMLR 2025
Year: 2025

Transformers, and the attention mechanism in particular, have become ubiquitous in machine learning. Their success in modeling nonlocal, long-range correlations has led to their widespread adoption in natural language processing, computer vision, and time series problems. Neural operators, which map spaces of functions into spaces of functions, are necessarily both nonlinear and nonlocal if they are universal; it is thus natural to ask whether the attention mechanism can be used in the design of neural operators. Motivated by this, we study transformers in the function space setting. We formulate attention as a map between infinite dimensional function spaces and prove that the attention mechanism as implemented in practice is a Monte Carlo or finite difference approximation of this operator. The function space formulation allows for the design of transformer neural operators, a class of architectures designed to learn mappings between function spaces. In this paper, we state and prove the first universal approximation result for transformer neural operators, using only a slight modification of the architecture implemented in practice. The prohibitive cost of applying the attention operator to functions defined on multi-dimensional domains leads to the need for more efficient attention-based architectures. For this reason we also introduce a function space generalization of the patching strategy from computer vision, and introduce a class of associated neural operators. Numerical results, on an array of operator learning problems, demonstrate the promise of our approaches to function space formulations of attention and their use in neural operators.
Physics-Informed Deep Learning and Compressive Collocation for High-Dimensional Diffusion-Reaction Equations: Practical Existence Theory and Numerics
Venue: Journal JMLR 2025
Year: 2025

On the forefront of scientific computing, Deep Learning (DL), i.e., machine learning with Deep Neural Networks (DNNs), has emerged a powerful new tool for solving Partial Differential Equations (PDEs). It has been observed that DNNs are particularly well suited to weakening the effect of the curse of dimensionality, a term coined by Richard E. Bellman in the late `50s to describe challenges such as the exponential dependence of the sample complexity, i.e., the number of samples required to solve an approximation problem, on the dimension of the ambient space. However, although DNNs have been used to solve PDEs since the `90s, the literature underpinning their mathematical efficiency in terms of numerical analysis (i.e., stability, accuracy, and sample complexity), is only recently beginning to emerge. In this paper, we leverage recent advancements in function approximation using sparsity-based techniques and random sampling to develop and analyze an efficient high-dimensional PDE solver based on DL. We show, both theoretically and numerically, that it can compete with a novel stable and accurate compressive spectral collocation method for the solution of high-dimensional, steady-state diffusion-reaction equations with periodic boundary conditions. In particular, we demonstrate a new practical existence theorem, which establishes the existence of a class of trainable DNNs with suitable bounds on the network architecture and a sufficient condition on the sample complexity, with logarithmic or, at worst, linear scaling in dimension, such that the resulting networks stably and accurately approximate a diffusion-reaction PDE with high probability.
Wasserstein Convergence Guarantees for a General Class of Score-Based Generative Models
Venue: Journal JMLR 2025
Year: 2025

Score-based generative models (SGMs) is a recent class of deep generative models with state-of-the-art performance in many applications. In this paper, we establish convergence guarantees for a general class of SGMs in 2-Wasserstein distance, assuming accurate score estimates and smooth log-concave data distribution. We specialize our result to several concrete SGMs with specific choices of forward processes modelled by stochastic differential equations, and obtain an upper bound on the iteration complexity for each model, which demonstrates the impacts of different choices of the forward processes. We also provide a lower bound when the data distribution is Gaussian. Numerically, we experiment SGMs with different forward processes, some of which are newly proposed in this paper, for unconditional image generation on CIFAR-10. We find that the experimental results are in good agreement with our theoretical predictions on the iteration complexity, and the models with our newly proposed forward processes can outperform existing models.
Scaling Data-Constrained Language Models
Venue: Journal JMLR 2025
Year: 2025

The current trend of scaling language models involves increasing both parameter count and training dataset size. Extrapolating this trend suggests that training dataset size may soon be limited by the amount of text data available on the internet. Motivated by this limit, we investigate scaling language models in data-constrained regimes. Specifically, we run a large set of experiments varying the extent of data repetition and compute budget, ranging up to 900 billion training tokens and 9 billion parameter models. We find that with constrained data for a fixed compute budget, training with up to 4 epochs of repeated data yields negligible changes to loss compared to having unique data. However, with more repetition, the value of adding compute eventually decays to zero. We propose and empirically validate a scaling law for compute optimality that accounts for the decreasing value of repeated tokens and excess parameters. Finally, we experiment with approaches mitigating data scarcity, including augmenting the training dataset with code data or removing commonly used filters. Models and datasets from our 400 training runs are freely available at https://github.com/huggingface/datablations.
Score-Aware Policy-Gradient and Performance Guarantees using Local Lyapunov Stability
Venue: Journal JMLR 2025
Year: 2025

In this paper, we introduce a policy-gradient method for model-based reinforcement learning (RL) that exploits a type of stationary distributions commonly obtained from Markov decision processes (MDPs) in stochastic networks, queueing systems, and statistical mechanics. Specifically, when the stationary distribution of the MDP belongs to an exponential family that is parametrized by policy parameters, we can improve existing policy gradient methods for average-reward RL. Our key identification is a family of gradient estimators, called score-aware gradient estimators (SAGEs), that enable policy gradient estimation without relying on value-function estimation in the aforementioned setting. We show that SAGE-based policy-gradient locally converges, and we obtain its regret. This includes cases when the state space of the MDP is countable and unstable policies can exist. Under appropriate assumptions such as starting sufficiently close to a maximizer and the existence of a local Lyapunov function, the policy under SAGE-based stochastic gradient ascent has an overwhelming probability of converging to the associated optimal policy. Furthermore, we conduct a numerical comparison between a SAGE-based policy-gradient method and an actor-critic method on several examples inspired from stochastic networks, queueing systems, and models derived from statistical physics. Our results demonstrate that a SAGE-based method finds close-to-optimal policies faster than an actor-critic method.
Ontolearn---A Framework for Large-scale OWL Class Expression Learning in Python
Venue: Journal JMLR 2025
Year: 2025

In this paper, we present Ontolearn-a framework for learning OWL class expressions over large knowledge graphs. Ontolearn contains efficient implementations of recent stateof-the-art symbolic and neuro-symbolic class expression learners including EvoLearner and DRILL. A learned OWL class expression can be used to classify instances in the knowledge graph. Furthermore, Ontolearn integrates a verbalization module based on an LLM to translate complex OWL class expressions into natural language sentences. By mapping OWL class expressions into respective SPARQL queries, Ontolearn can be easily used to operate over a remote triplestore. The source code of Ontolearn is available at https://github.com/dice-group/Ontolearn.
Hierarchical Decision Making Based on Structural Information Principles
Venue: Journal JMLR 2025
Year: 2025

Hierarchical Reinforcement Learning (HRL) is a promising approach for managing task complexity across multiple levels of abstraction and accelerating long-horizon agent exploration. However, the effectiveness of hierarchical policies heavily depends on prior knowledge and manual assumptions about skill definitions and task decomposition. In this paper, we propose a novel Structural Information principles-based framework, namely SIDM, for hierarchical Decision Making in both single-agent and multi-agent scenarios. Central to our work is the utilization of structural information embedded in the decision-making process to adaptively and dynamically discover and learn hierarchical policies through environmental abstractions. Specifically, we present an abstraction mechanism that processes historical state-action trajectories to construct abstract representations of states and actions. We define and optimize directed structural entropy, a metric quantifying the uncertainty in transition dynamics between abstract states, to discover skills that capture key transition patterns in RL environments. Building on these findings, we develop a skill-based learning method for single-agent scenarios and a role-based collaboration method for multi-agent scenarios, both of which can flexibly integrate various underlying algorithms for enhanced performance. Extensive evaluations on challenging benchmarks demonstrate that our framework significantly and consistently outperforms state-of-the-art baselines, improving the effectiveness, efficiency, and stability of policy learning by up to 32.70%, 64.86%, and 88.26%, respectively, as measured by average rewards, convergence timesteps, and standard deviations.
PREMAP: A Unifying PREiMage APproximation Framework for Neural Networks
Venue: Journal JMLR 2025
Year: 2025

Most methods for neural network verification focus on bounding the image, i.e., set of outputs for a given input set. This can be used to, for example, check the robustness of neural network predictions to bounded perturbations of an input. However, verifying properties concerning the preimage, i.e., the set of inputs satisfying an output property, requires abstractions in the input space. We present a general framework for preimage abstraction that produces under- and over-approximations of any polyhedral output set. Our framework employs cheap parameterised linear relaxations of the neural network, together with an anytime refinement procedure that iteratively partitions the input region by splitting on input features and neurons. The effectiveness of our approach relies on carefully designed heuristics and optimization objectives to achieve rapid improvements in the approximation volume. We evaluate our method on a range of tasks, demonstrating significant improvement in efficiency and scalability to high-input-dimensional image classification tasks compared to state-of-the-art techniques. Further, we showcase the application to quantitative verification and robustness analysis, presenting a sound and complete algorithm for the former and providing sound quantitative results for the latter.
A Unified Framework to Enforce, Discover, and Promote Symmetry in Machine Learning
Venue: Journal JMLR 2025
Year: 2025

Symmetry is present throughout nature and continues to play an increasingly central role in physics and machine learning. Fundamental symmetries, such as Poincaré invariance, allow physical laws discovered in laboratories on Earth to be extrapolated to the farthest reaches of the universe. Symmetry is essential to achieving this extrapolatory power in machine learning applications. For example, translation invariance in image classification allows models with fewer parameters, such as convolutional neural networks, to be trained on smaller data sets and achieve state-of-the-art performance. In this paper, we provide a unifying theoretical and methodological framework for incorporating symmetry into machine learning models in three ways: 1. enforcing known symmetry when training a model; 2. discovering unknown symmetries of a given model or data set; and 3. promoting symmetry during training by learning a model that breaks symmetries within a user-specified group of candidates when there is sufficient evidence in the data. We show that these tasks can be cast within a common mathematical framework whose central object is the Lie derivative associated with fiber-linear Lie group actions on vector bundles. We extend and unify several existing results by showing that enforcing and discovering symmetry are linear-algebraic tasks that are dual with respect to the bilinear structure of the Lie derivative. We also propose a novel way to promote symmetry by introducing a class of convex regularization functions based on the Lie derivative and nuclear norm relaxation to penalize symmetry breaking during training of machine learning models. We explain how these ideas can be applied to a wide range of machine learning models including basis function regression, dynamical systems discovery, neural networks, and neural operators acting on fields.
Deep Generative Models: Complexity, Dimensionality, and Approximation
Venue: Journal JMLR 2025
Year: 2025

Generative networks have shown remarkable success in learning complex data distributions, particularly in generating high-dimensional data from lower-dimensional inputs. While this capability is well-documented empirically, its theoretical underpinning remains unclear. One common theoretical explanation appeals to the widely accepted manifold hypothesis, which suggests that many real-world datasets, such as images and signals, often possess intrinsic low-dimensional geometric structures. Under this manifold hypothesis, it is widely believed that to approximate a distribution on a $d$-dimensional Riemannian manifold, the latent dimension needs to be at least $d$ or $d+1$. In this work, we show that this requirement on the latent dimension is not necessary by demonstrating that generative networks can approximate distributions on $d$-dimensional Riemannian manifolds from inputs of any arbitrary dimension, even lower than $d$, taking inspiration from the concept of space-filling curves. This approach, in turn, leads to a super-exponential complexity bound of the deep neural networks through expanded neurons. Our findings thus challenge the conventional belief on the relationship between input dimensionality and the ability of generative networks to model data distributions. This novel insight not only corroborates the practical effectiveness of generative networks in handling complex data structures, but also underscores a critical trade-off between approximation error, dimensionality, and model complexity.