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 Statistical Learning


Online Conformal Prediction for Non-Exchangeable Panel Data

arXiv.org Machine Learning

Panel data, in which multiple units are repeatedly observed over time, arise throughout science and engineering. Quantifying predictive uncertainty in such settings is challenging because conformal prediction, while distribution-free and model-agnostic, classically relies on exchangeability assumptions that fail under temporal dependence and unit heterogeneity. We propose a simple online conformal framework for non-exchangeable panel data. The method exploits a key feature of online panel prediction: when a forecast is required for one unit, contemporaneous outcomes from related units may already be observed and can serve as a calibration panel. At each round, prediction sets are formed using currently observed calibration units together with two adaptive quantities: history-based similarity weights that emphasize calibration units resembling the target, and an adaptive miscoverage level that is updated whenever target feedback is revealed. This two-state design yields a stepwise coverage bound and a long-run coverage guarantee. Empirically, across synthetic and real panel data sets, the method improves coverage on the worst-covered target units through adaptive interval-width allocation rather than uniform inflation. The two states are complementary: similarity weights protect coverage when target feedback is sparse, while the adaptive level further improves coverage as feedback accumulates.


How does feature learning reshape the function space?

arXiv.org Machine Learning

Feature learning is widely regarded as the key mechanism distinguishing neural networks from fixed-kernel methods, yet its impact on the induced function space remains poorly understood. In this work, we precisely characterize how the function space spanned by the features of a two-layer neural network evolves during gradient descent training. We prove that, in the high-dimensional proportional regime, after a large gradient step the post-update feature distribution is well approximated by a target-dependent spiked Gaussian covariance. This induces a data-adaptive kernel that reshapes the function space and modifies its spectral structure. Our analysis reveals that feature learning can be interpreted as a distributional transformation in either parameter space or input space, equivalently as the introduction of a target-dependent kernel. In particular, it selectively amplifies eigenvalues aligned with the target direction and mixes leading eigenfunctions, coupling the top radial mode with a target-aligned quadratic harmonic. Overall, our results provide a precise function-space perspective on early-stage feature learning: rather than just rescaling a fixed kernel, gradient descent induces a data-adaptive deformation that preferentially enhances directions aligned with the signal in the data.


Self-Distillation is Optimal Among Spectral Shrinkage Estimators in Spiked Covariance Models

arXiv.org Machine Learning

Self-distillation has emerged as a promising technique for improving model performance in modern machine learning systems. We develop the statistical foundations of self-distillation in spiked covariance models, by introducing and analyzing a broad class of estimators, namely spectral shrinkage estimators. We establish that for spiked covariance matrices with $s$ spikes, $s$-step self-distillation achieves optimal performance among spectral shrinkage estimators, outperforming well-known estimators in statistics and machine learning. Moreover, we show that $s$ steps are necessary for optimality: any $(s-k)$-step distilled estimator is strictly suboptimal for $1 \leq k \leq s$. For the special subclass of isotropic covariances, we show that optimally tuned Ridge regression performs best among spectral shrinkage estimators. We also study a federated approach where multiple data centers share spectral shrinkage estimators and a common server seeks to aggregate them to achieve optimal performance. In this case, we find that the best local rule again takes the form of self-distillation, though it differs from the optimal rule when data are hosted centrally on a single server. Together, our results elucidate why self-distillation improves predictive performance and provide a broader statistical framework connecting it with classical shrinkage-based methods.


A Unified Framework for Data-Free One-Step Sampling via Wasserstein Gradient Flows

arXiv.org Machine Learning

We develop a unified theoretical framework for data-free one-step sampling from unnormalized target distributions based on Wasserstein gradient flows. For a broad class of standard f-divergence objectives, we show that the induced velocity field admits the universal form $\mathbf{V}(x)=w(r(x))\,ฮฒ(x)$, where $ฮฒ(x)=\nabla \log (p(x)/q(x))$ is shared across objectives and $w$ is determined solely by the choice of divergence. This decomposition shows that standard f-divergence drifts share the same asymptotic target distribution $p$ and differ primarily in how they redistribute transient repair effort across under-covered regions. To formalize this distinction, we derive a one-step regional-response theory for a soft under-coverage functional and obtain a compression--elasticity identity that links divergence choice to the geometry of mass transport into under-covered regions. We further extend the framework beyond the f-divergence family to the Log-Variance (LV) divergence, analyze how the reference distribution alters the resulting drift structure, and motivate a practical LV-inspired surrogate for data-free training. Based on this theory, we instantiate the framework with a KDE-based implementation and describe a complementary normalizing-flow route, enabling one-step inference after training. Experiments on multimodal Gaussian-mixture benchmarks are consistent with the theoretical predictions and demonstrate effective one-step sampling on these targets.


From Saddle Points Toward Global Minima: A Newton-Type Method on Wasserstein Space

arXiv.org Machine Learning

We study the minimization of non-convex functionals over the Wasserstein space. While recent work has showed that perturbed Wasserstein gradient methods can avoid saddle points for benign landscapes, existing approaches remain essentially first-order and do not provide fast local convergence once the iterates enter a neighborhood of a global minimizer. We propose Wasserstein Saddle-Free Newton (WSFN), a second-order method that preconditions the Wasserstein gradient by a regularized square root of the squared Wasserstein Hessian. This construction preserves attraction toward directions of positive curvature while inducing repulsion along directions of negative curvature, thereby overcoming the tendency of standard Wasserstein Newton dynamics to be attracted to saddles. We also establish second-order sufficient optimality conditions on Wasserstein space for strict local minimality. Under regularity and benign landscape assumptions, we prove that WSFN escapes saddle regions and reaches an $ฮฑ$-neighborhood of a global minimizer in polynomial time, with improved dependence on saddle parameters compared with prior perturbed first-order methods. Once inside this neighborhood, we show that WSFN converges linearly in $L^2$-Wasserstein distance to a non-degenerate global minimizer. Finally, we present a particle-based implementation of the method.


Scalable Decision-Focused Learning through Cost-Sensitive Regression

arXiv.org Machine Learning

Many real-world combinatorial problems involve uncertain parameters, which can be predicted given contextual features and historical data. These `predict-then-optimize' or `contextual optimization' problems have gained significant attention: end-to-end training methods can now minimize the downstream task cost rather than the predictive error. However, despite their effectiveness, these decision-focused learning (DFL) approaches often rely on repeated solving of the underlying combinatorial optimization problem during training, making them computationally expensive and difficult to scale. We reframe the learning problem as a cost-sensitive multi-output regression problem: multi-output due to the combinatorial problem having multiple uncertain parameters, and cost-sensitive due to the downstream task cost being the real target. Our technical contribution is the formalization of multiple loss function components that follow from this reframing: cost-insensitive normalization, decision-aware asymmetric penalization of over- and underpredictions, and instance-based costs that mimic the true downstream task-based loss locally. These components require zero or one solve per training data instance, while requiring no further solves during training. Experiments show that the combination of loss components achieves comparable downstream task quality to the state of the art, while being significantly more efficient, enabling scaling to problem sizes that have not been tackled before with DFL.


On efficient robust regression with subquadratic samples

arXiv.org Machine Learning

We revisit the problem of robust linear regression under Gaussian covariates with an unknown covariance matrix of condition number $ฮบ$. For this fundamental problem, significant gaps remain in our understanding of the trade-offs among sample complexity, condition number, runtime, and prediction error for efficient algorithms. Our first result is a near-linear-time algorithm that uses $\widetilde{O}(d/ฮต^4)$ samples, where $d$ is the dimension and $ฮต$ is the corruption rate, and achieves prediction error $O(\sqrt{ฮตฮบ})$ under the condition $ฮตฮบ\lesssim 1$, improving over all prior works. We complement this result with a Statistical Query (SQ) lower bound showing that efficient SQ algorithms achieving error $o(\sqrt{ฮตฮบ})$ when $ฮตฮบ\lesssim 1$ require queries that take $ฮฉ(d^2)$ samples to simulate. Finally, we prove a low-degree polynomial lower bound that gives fine-grained evidence that, without assumptions such as $ฮตฮบ\lesssim 1$, efficient algorithms may require $\tildeฮฉ\left(\min\{dฮต^{2}ฮบ^{2},\ ฮต^{2}d^{2}\}\right)$ samples to significantly outperform the trivial estimator that always guesses $0$.


Geometric Dictionary Learning of Dynamical Systems with Optimal Transport

arXiv.org Machine Learning

Learning dynamical systems through operator-theoretic representations provides a powerful framework for analyzing complex dynamics, as spectral quantities such as eigenvalues and invariant structures encode characteristic time scales and long-term behavior. However, dynamical operators are typically estimated independently for each system, preventing the discovery of shared structure across related dynamics. To address this limitation, we posit that related dynamical systems lie near a low-dimensional manifold in spectral operator space. Based on this hypothesis, we introduce DOODL (Dynamical OperatOr Dictionary Learning), a framework that learns a dictionary of characteristic spectral dynamics whose combinations approximate this manifold and yield compact, interpretable embeddings of individual systems. Beyond representation learning, DOODL enables fast and interpretable operator estimation from short and partially observed trajectories by constraining the estimation to the learned operator manifold. Experiments on metastable Langevin dynamics and turbulent plasma simulations demonstrate that DOODL scales to highly complex multiscale regimes while capturing characteristic spectral structure governing the dynamics rather than merely fitting trajectories, achieving errors one to two orders of magnitude lower than independent operator estimation methods in challenging low-data regimes.


Attention-based PCA

arXiv.org Machine Learning

We study attention mechanisms through the lens of a canonical unsupervised problem: principal component analysis (PCA). We show that, when trained on Gaussian data, both softmax and linear attention layers learn parameters that align with the principal eigenvectors of the covariance matrix, thereby establishing a direct and explicit connection with PCA. Our analysis covers both finite and infinite prompt regimes. In the infinite-prompt limit, we prove convergence to globally optimal solutions aligned with the leading spectral direction, while in the finiteprompt setting we show that the same behavior emerges up to sampling effects. We further extend the analysis to an in-context setting with spiked Wishart covariances, where attention successfully recovers the underlying signal direction. These results demonstrate that attention inherently performs PCA-like computations under unsupervised objectives, providing a theoretical foundation for its representation-learning capabilities.


Generalized Functional ANOVA in Closed-Form: A Unified View of Additive Explanations

arXiv.org Machine Learning

The functional ANOVA, or Hoeffding decomposition, provides a principled framework for interpretability by decomposing a model prediction into main effects and higher-order interactions. For independent inputs, this classical decomposition is explicit. It is closely connected to SHAP values, generalized additive models, and orthogonal polynomial expansions, and therefore constitutes a fundamental tool for additive explainability. In the more general and realistic dependent setting, however, obtaining a tractable representation and estimating the decomposition from data remain challenging. In this work, we address this problem for continuous inputs. By combining Hilbert space methods with the generalized functional ANOVA, we build an explicit decomposition Riesz Basis allowing to easily compute the decomposition. Our formulation recovers the classical independent case and its associated orthogonal decomposition. Building on this representation, we propose a simple but mighty algorithm to estimate the decomposition from a data sample in a model-agnostic setting and we compare it empirically with several state-of-the-art explanation methods, demonstrating the power of the approach.