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Permutation-preserving Functions and Neural Vecchia Covariance Kernels

arXiv.org Machine Learning

We introduce a novel framework for constructing scalable and flexible covariance kernels for Gaussian processes (GPs) by directly learning the covariance structure under a regression-type parameterization induced by Vecchia approximations, using deep neural architectures. Specifically, we model kriging coefficients and conditional standard deviations, deterministic quantities that uniquely characterize the covariance, providing stable and informative learning targets. Exploiting the permutation-equivariant structure of conditioning sets in the Vecchia factorization, we derive a universal representation for permutation-preserving functions and design neural architectures that respect this symmetry, leading to improved training stability and data efficiency. The proposed approach enables expressive, non-stationary kernel learning while maintaining computational scalability, thereby bridging classical GP methodology with modern deep learning.


Relaxed Sparsest-Permutation Formulation for Causal Discovery at Scale

arXiv.org Machine Learning

Despite the growing availability of large datasets, causal structure learning remains computationally prohibitive at scale. We revisit sparsest-permutation learning for linear structural equation models and show that exact Cholesky factorization is unnecessary for structure recovery. This observation motivates a support-level relaxation that searches for sparse triangular factors over a precision-support screening graph. The relaxed formulation can be efficiently evaluated via masked zero-fill incomplete Cholesky factorization, enabling scalable comparison of candidate orderings. At the population level, we establish soundness for Markov equivalence class (MEC) recovery under no-cancellation and sparsest Markov representation assumptions, as well as robustness to ordering misspecification. Motivated by these guarantees, we introduce SCOPE, a sparse-Cholesky pipeline that provides a scalable implementation of the relaxed formulation. Experiments on synthetic and real datasets demonstrate that SCOPE matches the MEC recovery accuracy of substantially slower baselines, while achieving significantly reduced runtime and scaling to 10k variables.


In-Context Positive-Unlabeled Learning

arXiv.org Machine Learning

Positive-unlabeled (PU) learning addresses binary classification when only a set of labeled positives is available alongside a pool of unlabeled samples drawn from a mixture of positives and negatives. Existing PU methods typically require dataset-specific training or iterative optimization, which limits their applicability when many tasks must be solved quickly or with little tuning. We introduce PUICL, a pretrained transformer that solves PU classification entirely through in-context learning. PUICL is pretrained on synthetic PU datasets generated from randomly instantiated structural causal models, exposing it to a wide range of feature-label relationships and class-prior configurations. At inference time, PUICL receives the labeled positives and the unlabeled samples as a single input and returns class probabilities for the unlabeled rows in one forward pass, with no gradient updates or per-task fitting. On 20 semi-synthetic PU benchmarks derived from the UCI Machine Learning Repository, OpenML, and scikit-learn, PUICL outperforms four standard PU learning baselines in average AUC and accuracy, and is competitive on F1-score. These results show that the in-context learning paradigm extends naturally beyond fully supervised tabular prediction to the semi-supervised PU setting.


Variational Smoothing and Inference for SDEs from Sparse Data with Dynamic Neural Flows

arXiv.org Machine Learning

Stochastic differential equations (SDEs) provide a flexible framework for modeling temporal dynamics in partially observed systems. A central task is to calibrate such models from data, which requires inferring latent trajectories and parameters from sparse, noisy observations. Classical smoothing methods for this problem are often limited by path degeneracy and poor scalability. In this work, we developed a novel method based on characterization of the posterior SDE in terms of conditional backward-in-time score defined as the gradient of a function solving a Kolmogorov backward equation with multiplicative updates at observation times. We learn this conditional score using neural networks trained to satisfy both the governing PDE and the observation-induced jump conditions, thereby integrating continuous-time dynamics with discrete Bayesian updates. The resulting score induces a posterior SDE with the same diffusion coefficient but a modified drift, enabling efficient posterior trajectory sampling. We further derive a likelihood-based objective for learning the SDE parameters, yielding an evidence lower bound (ELBO) for joint state smoothing and parameter estimation. This leads to a variational EM-style procedure, where the neural conditional score is optimized to approximate the smoothing distribution, followed by a maximization step over the SDE parameters using samples from the induced posterior. Experiments on nonlinear systems demonstrate accurate and stable inference with a very few observations demonstrating significant improved scalability compared to classical MCMC methods.


Optimal Contextual Pricing under Agnostic Non-Lipschitz Demand

arXiv.org Machine Learning

We study contextual dynamic pricing with linear valuations and bounded-support agnostic noise, whose induced demand curve may be non-Lipschitz with arbitrary jumps and atoms. Such discontinuities break the cross-context interpolation arguments used by smooth-demand pricing algorithms, while the best previous method achieved only $\tilde O(T^{3/4})$ regret. We propose Conservative-Markdown Redirect-UCB Pricing, a polynomial-time algorithm that combines randomized parameter estimation, conservative residual-grid probing, and confidence-based one-step redirection. Our algorithm achieves $\tilde O(T^{2/3})$ optimal regret, matching the known lower bounds of Kleinberg and Leighton (2003) up to logarithmic factors and improving over the previous upper bound of Xu and Wang (2022). Under stochastic well-conditioned contexts, this closes the long-existing open regret gap in linear-valuation contextual pricing under agnostic non-Lipschitz noise distribution.


Spectral Lens: Activation and Gradient Spectra as Diagnostics of LLM Optimization

arXiv.org Machine Learning

Training loss and throughput can hide distinct internal representation in language-model training. To examine these hidden mechanics, we use spectral measurements as practical and operational diagnostics. Using a controlled family of decoder-only models adapted from the modded NanoGPT codebase, we introduce an empirical protocol based on activation covariance and per-sample gradient SVD spectra. This dual-view reveals three empirical findings and one mechanistic explanation. First, batch size acts as a latent determinant of representation geometry: runs that reach equal loss settle into systematically distinct activation spectra. Second, the activation covariance tail measured early in training reliably forecasts downstream token efficiency. Third, movement of the activation spectrum head (leading modes), together with gradient spectra, characterizes underlying learning-dynamics changes, separating learning-side architectural improvements from primarily execution-side gains. These predictive and diagnostic signals persist across the 12-, 36-, and 48-layer model tiers. Finally, a mechanistic model proves the main observations and explains how activation covariance spectra correlate with task-aligned feature learning.


Temporal Functional Circuits: From Spline Plots to Faithful Explanations in KAN Forecasting

arXiv.org Machine Learning

Unlike MLPs, Kolmogorov-Arnold Networks (KANs) expose explicit learnable edge functions on every connection, enabling mechanistic explanation in time-series forecasting. This paper introduces Temporal Functional Circuits, a framework that transforms KAN edge functions from latent visualizations into faithful, temporally grounded explanations. Built on a gated residual KAN that decomposes forecasts into a linear base and a sparsely activated KAN correction, the framework (i) maps each edge to input lags via output-aware attribution, (ii) ranks edges by learned activation range, and (iii) validates faithfulness through edge-level interventions including zeroing and spline removal. Removing the learned B-spline component while retaining the base SiLU term degrades forecasts, providing evidence that the spline shape itself carries predictive value beyond the base activation. On four synthetic regimes of increasing complexity, the learned gate opens progressively wider as signal complexity grows. On regime-switching signals, gated KAN achieves 59% lower MSE than linear-only models. Across eight benchmarks, the gated architecture is competitive with linear, attention, and MLP alternatives, while providing interpretable edge functions that MLP-based corrections cannot offer.


Convex-Geometric Error Bounds for Positive-Weight Kernel Quadrature

arXiv.org Machine Learning

Kernel quadrature (KQ) is a kernel-based approach to numerical integration, closely related to Bayesian quadrature (BQ) and probabilistic integration [38, 39, 10]. For sufficiently regular integrands, KQ can exploit spectral structure in a reproducing kernel Hilbert space (RKHS) that is invisible to plain Monte Carlo and thereby converge faster than the usual O(N 1/2) rate in the number of points [3, 28]. Unconstrained kernel-based rules, however, may produce numerically unstable weights, motivating longstanding interest in positively weighted rules [13, 21, 29, 46]. In this paper, positive weights mean nonnegative weights that sum to one, i.e., simplex or convex-combination weights. Whether positive-weight KQ can systematically improve over Monte Carlo is a subtle question. Kernel herding and related constructions suggested fast rates under favorable assumptions [13], but the conditional-gradient viewpoint of Bach et al. [4] clarified that the strongest such assumptions are not generally available in infinite-dimensional RKHSs. Subsequent herding-type analyses in broad RKHS settings have therefore mostly remained at the Monte-Carlo scale, except under additional structure or modified algorithms such as sparse herding variants [31, 44, 43]. Beyond herding, subsampling-based positive KQ methods such as thinning [16, 15] and recombination [21, 24] have obtained rates beyond Monte Carlo, but a general mechanism for such improvement in the simple i.i.d.


Transformers Provably Implement In-Context Reinforcement Learning with Policy Improvement

arXiv.org Machine Learning

We investigate the ability of transformers to perform in-context reinforcement learning (ICRL), where a model must infer and execute learning algorithms from trajectory data without parameter updates. We show that a linear self-attention transformer block can provably implement policy-improvement methods, including semi-gradient SARSA and actor-critic, via explicit parameter constructions. Beyond existence, we design a teacher-mimicking training procedure, analyze its gradient-flow dynamics, and establish the first convergence guarantee in the ICRL literature: under suitable richness conditions on the training MDP distribution, gradient flow converges locally and exponentially to an optimal parameter manifold corresponding to the desired RL update. Empirically, training transformers on randomly generated tabular MDPs confirms these predictions: the learned models recover the parameter structure of our explicit constructions and, when deployed on unseen MDPs, deliver strong in-context control performance. Together, these results illuminate how transformer architectures internalize and execute classical reinforcement learning algorithms in context, bridging mechanistic understanding and training dynamics in ICRL.


Optimal Confidence Band for Kernel Gradient Flow Estimator

arXiv.org Machine Learning

In this paper, we investigate the supremum-norm generalization error and the uniform inference for a specific class of kernel regression methods, namely the kernel gradient flows. Under the widely adopted capacity-source condition framework in the kernel regression literature, we first establish convergence rates for the supremum norm generalization error of both continuous and discrete kernel gradient flows under the source condition $s>α_0$, where $α_0\in(0,1)$ denotes the embedding index of the kernel function. Moreover, we show that these rates match the minimax optimal rates. Building on this result, we then construct simultaneous confidence bands for both continuous and discrete kernel gradient flows. Notably, the widths of the proposed confidence bands are also optimal, in the sense that their shrinkage rates are greater than, while can be arbitrarily close to, the minimax optimal rates.