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Convergence of empirical subgradients for optimal transport-based objectives

arXiv.org Machine Learning

Optimal transport is widely used to learn distributions, enforce distributional constraints, and model uncertainty. In applications, transport losses are often computed from samples through tractable representations, such as one-dimensional sorting formulas or sliced Wasserstein costs, making them practical components in training pipelines. We study parameterized objectives defined by sampled transport costs and prove graphical convergence of their subdifferentials to the subdifferential of the population objective. In particular, this ensures that standard subgradient methods consistently approach stationary points of the population-level problem. We illustrate the results in several settings, including risk-averse optimization, fairness-constrained learning, and sliced Wasserstein problems. Our analysis highlights that smooth parameterizations provide a favorable interface between statistical consistency and optimization. By contrast, transport objectives with nonsmooth costs and models may exhibit unstable derivatives in the large-sample limit.


Negligible in Size, Significant in Effect: On Scale Vectors in Large Language Models

arXiv.org Machine Learning

Normalization layers in modern large language models (LLMs) consist of a deterministic normalization operation and a learnable scale vector. While the normalization operation has been extensively studied, the scale vector remains poorly understood despite its ubiquitous use. In this work, we present a systematic study of scale vectors in LLMs from the perspectives of expressivity, optimization, and architectural structure. First, we show empirically that although scale vectors constitute only a negligible fraction of model parameters, removing them substantially degrades LLM pre-training. Our theory further shows that, in Pre-Norm architectures, scale vectors do not increase expressivity; instead, they improve optimization through a self-amplifying preconditioning effect on subsequent linear mappings. Second, we investigate the role of weight decay for scale vectors. By distinguishing Input-Norm and Output-Norm layers, we theoretically show that weight decay is beneficial for the former but harmful for the latter, due to their distinct roles in optimization and expressivity. Third, motivated by this understanding, we propose three lightweight and complementary improvements to scale vectors: branch-specific heterogeneity, improved placement around linear mappings, and magnitude-direction reparameterization. Both theory and experiments show that each improvement yields consistent gains. Finally, we combine these improvements into a unified scale-vector strategy and evaluate it through extensive LLM pre-training experiments on dense and mixture-of-experts models ranging from 0.12B to 2B parameters, across multiple optimizers and learning rate schedules, under industrial-scale token budgets. The unified strategy consistently achieves lower terminal loss than well-tuned baselines and exhibits more favorable scaling behavior, while adding negligible parameter and computational overhead.


Convergence Analysis of Newton's Method for Neural Networks in the Overparameterized Limit

arXiv.org Machine Learning

A convergence analysis is developed for the regularized Newton method for training neural networks (NNs) in the overparameterized limit. As the number of hidden units tends to infinity, the NN training dynamics converge in probability to the solution of a deterministic limit equation involving a ``Newton neural tangent kernel'' (NNTK). Explicit rates characterizing this convergence are provided and, in the infinite-width limit, we prove that the NN converges exponentially fast to the target data (i.e., a global minimizer with zero loss). We show that this convergence is uniform across the frequency spectrum, addressing the spectral bias inherent in gradient descent. The eigenvalues of the NTK for gradient descent accumulate at zero, leading to slow convergence for target data with high-frequency components. In contrast, the NNTK has uniformly lower bounded eigenvalues if the regularization parameter is selected appropriately, allowing Newton's method to converge more quickly for data with high-frequency components. Mathematical challenges that need to be addressed in our analysis include the implicit parameter update of the Newton method with a potentially indefinite Hessian matrix and the fact that the dimension of this linear system of equations tends to infinity as the NN width grows. This complicates deriving the training dynamics in the overparameterized limit as well as proving the convergence of the finite-width dynamics thereto. The analysis identifies a scaling formula for selecting the regularization parameter, which we show can vanish at a suitable rate as the number of hidden units becomes larger. We prove that, for sufficiently large numbers of hidden units, the regularized Hessian remains positive definite during training and the Newton updates for individual NN parameters converge to zero, showing that the model behaves as a linearization around the initialization.


Fast Spawn\&Prune (FS\&P): Global convergence of stochastic conic particle gradient descent via birth/death process

arXiv.org Machine Learning

We investigate the global optimization of the objective function arising in continuous sparse regression, specifically the Beurling LASSO (BLASSO), over the space of measures. While Conic Particle Gradient Descent (CPGD) methods are computationally efficient, they may become trapped in local minima due to the non-convexity of the parameterization. To overcome this limitation, we introduce Fast Spawn\&Prune (FS\&P), a stochastic algorithm that extends FastPart introduced in De Castro et al. (2025) and combines CPGD with a birth-death process. The birth mechanism ensures asymptotic global exploration by introducing particles in regions where first-order optimality conditions are violated, while the death process preserves computational efficiency by pruning non-informative particles. We provide the first theoretical guarantee of global convergence for this class of discrete-time stochastic algorithms, without requiring exponentially large initializations. Furthermore, we derive explicit convergence rates for the excess risk, which scale as $\mathcal{O}\big(\left(\log K / K\right)^{\frac{1}{2(2+d)}}\big)$, where $K$ denotes the number of iterations and d the dimension of the domain, thereby quantifying the trade-off between global exploration and local refinement. Moreover, the sample complexity is $\mathcal{O}\big(N^{-\frac{1}{4(2+d)}}\big)$ (up to logarithmic factors). We also propose a horizon-free variant that does not require prior knowledge of the iteration budget.


A numerical study into neural network surrogate model performance for uncertainty propagation

arXiv.org Machine Learning

Neural network surrogate models have emerged as a promising approach to model solution fields for a wide variety of boundary value problems encountered in physical modeling. Stochastic problems represent an area of particularly high interest because of the potential to significantly reduce the repeated evaluation of expensive forward models via traditional numerical solvers when conducting parametric analysis. However, many studies found in the literature primarily focus on the ability of neural network surrogate models to represent deterministic samples or mean field solutions and largely overlook surrogate model performance at the tails of the distribution. The present study examines in detail the ability of neural network surrogate models to capture the full distribution of solution fields over the entire probability space, while emphasis is placed at the tails of the distribution. Serving as a canonical problem is the heat conduction equation with a highly stochastic source term, inducing extremely large variation in the thermal solution field. Comparisons are made between a classic feed-forward fully connected network and a Deep Operator Network architecture, using both data-driven and physics-informed loss functions. Results show that the worst-case prediction errors are an order of magnitude larger than the mean field error, highlighting the importance of the outlier samples. The large errors associated with extreme samples result from the networks having to extrapolate beyond the bounds of the training data. A method for identifying these samples is presented along with a discussion of potential approaches to account of their errors. Among the models considered, the fully connected neural network trained using a weak form residual loss performs best in handling these extrapolated inputs, achieving the highest prediction accuracy for the numerically produced datasets.


Spatial Adapter: Structured Spatial Decomposition and Closed-Form Covariance for Frozen Predictors

arXiv.org Machine Learning

We present the Spatial Adapter, a parameter-efficient post-hoc layer that equips any frozen first-stage predictor with a structured spatial representation of its residual field and an induced closed-form spatial covariance. The adapter operates as a cascade second stage on residuals, jointly learning a spatially regularized orthonormal basis and per-sample scores via a tractable mini-batch ADMM procedure, without modifying any first-stage parameter. Because the first-stage parameters are frozen, the adapter does not retrain the backbone; its role is to supply a compressed distributional summary of the residual field. Smoothness, sparsity, and orthogonality together turn a generic low-rank factorization into an identifiable spatial representation whose induced residual covariance admits a closed-form low-rank-plus-noise estimator; the effective rank is determined data-adaptively by spectral thresholding, while the nominal rank K is an optimization-side upper bound only. This covariance enables kriging-style spatial prediction at unobserved locations, with plug-in uncertainty quantification as a secondary downstream use. Across synthetic data, Weather2K for spatial-holdout prediction, and GWHD patch grids as a basis-transferability diagnostic, the adapter recovers residual spatial structure when paired with frozen first stages from linear models to deep spatiotemporal and vision backbones; the added representation uses fewer than K(N+T) parameters alongside a compact residual-trend network.


Why Does Agentic Safety Fail to Generalize Across Tasks?

arXiv.org Machine Learning

AI agents are increasingly deployed in multi-task settings, where the task to perform is specified at test time, and the agent must generalize to unseen tasks. A major concern in such settings is safety: often, an agent must not only execute unseen tasks, but do so while avoiding risks and handling ones that materialize. Empirical evidence suggests that even when the ability to execute generalizes to unseen tasks, the ability to do so safely frequently does not. This paper provides theory and experiments indicating that failures of agentic safety to generalize across tasks are not merely due to limitations of training methods, but reflect an inherent property of safety itself: the relationship between a task and its safe execution is more complex than the relationship between a task and its execution alone. Theoretically, we analyze linear-quadratic control with $H_{\infty}$-robustness, and prove that the mapping from task specification to an optimal controller has higher Lipschitz constant with safety requirements than without, yielding a Lipschitz bound of independent interest. Empirically, we demonstrate our conclusions in simulated quadcopter navigation with a neural network agent and in CRM with an LLM agent. Our findings suggest that current efforts to enhance agentic safety may be insufficient, and point to a need for fundamentally different approaches.


Persistent Homology of Time Series through Complex Networks

arXiv.org Machine Learning

We present a unified pipeline for univariate time series classification via complex networks and persistent homology. A time series is mapped to a graph through one of five constructions across three families--visibility (natural and horizontal visibility graphs), transition, and proximity--and the graph is converted to a dissimilarity matrix from which a Vietoris-Rips filtration yields persistence diagrams. These diagrams are vectorized into fixed-length features through persistence landscapes and topological summary statistics. By standardizing the downstream processing, differences in classification performance are attributable to the network construction and distance metric alone. Experiments on twelve UCR benchmarks show that (i) no single construction dominates: the optimal graph type depends on the signal's discriminative structure; (ii) the graph distance metric is a first-order design choice, with diffusion distance uniformly outperforming shortest-path alternatives; and (iii) persistence-based features degrade gracefully under noise, consistent with the classical stability theorem of persistent homology.


Optimal testing using combined test statistics across independent studies

Neural Information Processing Systems

Combining test statistics from independent trials or experiments is a popular method of meta-analysis. However, there is very limited theoretical understanding of the power of the combined test, especially in high-dimensional models considering composite hypotheses tests. We derive a mathematical framework to study standard meta-analysis testing approaches in the context of the many normal means model, which serves as the platform to investigate more complex models. We introduce a natural and mild restriction on the meta-level combination functions of the local trials. This allows us to mathematically quantify the cost of compressing m trials into real-valued test statistics and combining these. We then derive minimax lower and matching upper bounds for the separation rates of standard combination methods for e.g.