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One-Step Generative Modeling via Wasserstein Gradient Flows

arXiv.org Machine Learning

Diffusion models and flow-based methods have shown impressive generative capability, especially for images, but their sampling is expensive because it requires many iterative updates. We introduce W-Flow, a framework for training a generator that transforms samples from a simple reference distribution into samples from a target data distribution in a single step. This is achieved in two steps: we first define an evolution from the reference distribution to the target distribution through a Wasserstein gradient flow that minimizes an energy functional; second, we train a static neural generator to compress this evolution into one-step generation. We instantiate the energy functional with the Sinkhorn divergence, which yields an efficient optimal-transport-based update rule that captures global distributional discrepancy and improves coverage of the target distribution. We further prove that the finite-sample training dynamics converge to the continuous-time distributional dynamics under suitable assumptions. Empirically, W-Flow sets a new state of the art for one-step ImageNet 256$\times$256 generation, achieving 1.29 FID, with improved mode coverage and domain transfer. Compared to multi-step diffusion models with similar FID scores, our method yields approximately 100$\times$ faster sampling. These results show that Wasserstein gradient flows provide a principled and effective foundation for fast and high-fidelity generative modeling.


Minimax Rates and Spectral Distillation for Tree Ensembles

arXiv.org Machine Learning

Tree ensembles such as random forests (RFs) and gradient boosting machines (GBMs) are among the most widely used supervised learners, yet their theoretical properties remain incompletely understood. We adopt a spectral perspective on these algorithms, with two main contributions. First, we derive minimax-optimal convergence for RF regression, showing that, under mild regularity conditions on tree growth, the eigenvalue decay of the induced kernel operator governs the statistical rate. Second, we exploit this spectral viewpoint to develop compression schemes for tree ensembles. For RFs, leading eigenfunctions of the kernel operator capture the dominant predictive directions; for GBMs, leading singular vectors of the smoother matrix play an analogous role. Learning nonlinear maps for these spectral representations yields distilled models that are orders of magnitude smaller than the originals while maintaining competitive predictive performance. Our methods compare favorably to state of the art algorithms for forest pruning and rule extraction, with applications to resource constrained computing.


Variance-aware Reward Modeling with Anchor Guidance

arXiv.org Machine Learning

Standard Bradley--Terry (BT) reward models are limited when human preferences are pluralistic. Although soft preference labels preserve disagreement information, BT can only express it by shrinking reward margins. Gaussian reward models provide an alternative by jointly predicting a reward mean and a reward variance, but suffer from a fundamental non-identifiability from pairwise preferences alone. We propose Anchor-guided Variance-aware Reward Modeling, a framework that resolves this non-identifiability by augmenting preference data with two coarse response-level anchor labels. Building on this, we prove that two anchors are sufficient for identification, develop a joint training objective and establish a non-asymptotic convergence rate for both the estimated reward mean and variance functions. Across simulation studies and four real-world diverging-preference datasets, our method consistently improves reward modeling performance and downstream RLHF, including PPO training and best-of-$N$ selection.


LOFT: Low-Rank Orthogonal Fine-Tuning via Task-Aware Support Selection

arXiv.org Machine Learning

Orthogonal parameter-efficient fine-tuning (PEFT) adapts pretrained weights through structure-preserving multiplicative transformations, but existing methods often conflate two distinct design choices: the subspace in which adaptation occurs and the transformation applied within that subspace. This paper introduces LOFT, a low-rank orthogonal fine-tuning framework that explicitly separates these two components. By viewing orthogonal adaptation as a multiplicative subspace rotation, LOFT provides a unified formulation that recovers representative orthogonal PEFT methods, including coordinate-, butterfly-, Householder-, and principal-subspace-based variants. More importantly, this perspective exposes support selection as a central design axis rather than a byproduct of a particular parameterization. We develop a first-order analysis showing that useful adaptation supports should be informed by the downstream training signal, motivating practical task-aware support selection strategies. Across language understanding, visual transfer, mathematical reasoning, and multilingual out-of-distribution adaptation, LOFT recovers principal-subspace orthogonal adaptation while gradient-informed supports improve the efficiency-performance trade-off under matched parameter, memory, and compute budgets. These results suggest that principled support selection is an important direction for improving orthogonal PEFT.


QDSB: Quantized Diffusion Schrödinger Bridges

arXiv.org Machine Learning

Learning generative models in settings where the source and target distributions are only specified through unpaired samples is gaining in importance. Here, one frequently-used model are Schrödinger bridges (SB), which represent the most likely evolution between both endpoint distributions. To accelerate training, simulation-free SBs avoid the path simulation of the original SB models. However, learning simulation-free SBs requires paired data; a coupling of the source and target samples is obtained as the solution of the entropic optimal transport (OT) problem. As obtaining the optimal global coupling is infeasible in many practical cases, the entropic OT problem is iteratively solved on minibatches instead. Still, the repeated cost remains substantial and the locality can distort the global transport geometry. We propose quantized diffusion Schrödinger bridges (QDSB), which compute the endpoint coupling on anchor-quantized endpoint distributions and lift the resulting plan back to original data points through cell-wise sampling. We show that the regularized optimal coupling is stable w.r.t. anchor quantization, with an error controlled by the quality of the anchor approximation. In real-world experiments, QDSB matches the sample quality of existing baselines, requiring substantially less time. Code and data are available at github.com/mathefuchs/qdsb.


Random-Set Graph Neural Networks

arXiv.org Machine Learning

Uncertainty quantification has become an important factor in understanding the data representations produced by Graph Neural Networks (GNNs). Despite their predictive capabilities being ever useful across industrial workspaces, the inherent uncertainty induced by the nature of the data is a huge mitigating factor to GNN performance. While aleatoric uncertainty is the result of noisy and incomplete stochastic data such as missing edges or over-smoothing, epistemic uncertainty arises from lack of knowledge about a system or model (e.g., a graph's topology or node feature representation), which can be reduced by gathering more data and information. In this paper, we propose an original new framework in which node-level epistemic uncertainty is modelled in a belief function (finite random set) formalism. The resulting Random-Set Graph Neural Networks have a belief-function head predicting a random set over the list of classes, from which both a precise probability prediction and a measure of epistemic uncertainty can be obtained. Extensive experiments on 9 different graph learning datasets, including real-world autonomous driving benchmarks as such Nuscene and ROAD, demonstrate RS-GNN's superior uncertainty quantification capabilities.


Approximation Theory of Laplacian-Based Neural Operators for Reaction-Diffusion System

arXiv.org Machine Learning

Neural operators provide a framework for learning solution operators of partial differential equations (PDEs), enabling efficient surrogate modeling for complex systems. While universal approximation results are now well understood, approximation analysis specific to nonlinear reaction-diffusion systems remains limited. In this paper, we study neural operators applied to the solution mapping from initial conditions to time-dependent solutions of a generalized Gierer-Meinhardt reaction-diffusion system, a prototypical model of nonlinear pattern formation. Our main results establish explicit approximation error bounds in terms of network depth, width, and spectral rank by exploiting the Laplacian spectral representation of the Green's function underlying the PDE. We show that the required parameter complexity grows at most polynomially with respect to the target accuracy, demonstrating that Laplacian eigenfunction-based neural operator architectures alleviate the curse of parametric complexity encountered in generic operator learning. Numerical experiments on the Gierer-Meinhardt system support the theoretical findings.


Information-Theoretic Generalization Bounds for Sequential Decision Making

arXiv.org Machine Learning

Information-theoretic generalization bounds based on the supersample construction are a central tool for algorithm-dependent generalization analysis in the batch i.i.d.~setting. However, existing supersample conditional mutual information (CMI) bounds do not directly apply to sequential decision-making problems such as online learning, streaming active learning, and bandits, where data are revealed adaptively and the learner evolves along a causal trajectory. To address this limitation, we develop a sequential supersample framework that separates the learner filtration from a proof-side enlargement used for ghost-coordinate comparisons. Under a row-wise exchangeability assumption, the sequential generalization gap is controlled by sequential CMI, a sum of roundwise selector--loss information terms. We also establish a Bernstein-type refinement that yields faster rates under suitable variance conditions. The selector-SCMI proof strategy applies to online learning, streaming active learning with importance weighting, and stochastic multi-armed bandits.


Self-Supervised Laplace Approximation for Bayesian Uncertainty Quantification

arXiv.org Machine Learning

Approximate Bayesian inference typically revolves around computing the posterior parameter distribution. In practice, however, the main object of interest is often a model's predictions rather than its parameters. In this work, we propose to bypass the parameter posterior and focus directly on approximating the posterior predictive distribution. We achieve this by drawing inspiration from self-training within self-supervised and semi-supervised learning. Essentially, we quantify a Bayesian model's predictive uncertainty by refitting on self-predicted data. The idea is strikingly simple: If a model assigns high likelihood to self-predicted data, these predictions are of low uncertainty, and vice versa. This yields a deterministic, sampling-free approximation of the posterior predictive. The modular structure of our Self-Supervised Laplace Approximation (SSLA) further allows us to plug in different prior specifications, enabling classical Bayesian sensitivity (w.r.t. prior choice) analysis. In order to bypass expensive refitting, we further introduce an approximate version of SSLA, called ASSLA. We study (A)SSLA both theoretically and empirically in regression models ranging from Bayesian linear models to Bayesian neural networks. Across a wide array of regression tasks with simulated and real-world datasets, our methods outperform classical Laplace approximations in predictive calibration while remaining computationally efficient.


Optimal Policy Learning under Budget and Coverage Constraints

arXiv.org Machine Learning

We study optimal policy learning under combined budget and minimum coverage constraints. We show that the problem admits a knapsack-type structure and that the optimal policy can be characterized by an affine threshold rule involving both budget and coverage shadow prices. We establish that the linear programming relaxation of the combinatorial solution has an O(1) integrality gap, implying asymptotic equivalence with the optimal discrete allocation. Building on this result, we analyze two implementable approaches: a Greedy-Lagrangian (GLC) and a rank-and-cut (RC) algorithm. We show that the GLC closely approximates the optimal solution and achieves near-optimal performance in finite samples. By contrast, RC is approximately optimal whenever the coverage constraint is slack or costs are homogeneous, while misallocation arises only when cost heterogeneity interacts with a binding coverage constraint. Monte Carlo evidence supports these findings.