We propose a novel framework for learning hidden graph structures from data using geometric analysis and nonlinear dynamics. Our approach: (1) Defines discrete Sobolev spaces on graphs for scalar/vector fields, establishing key functional properties; (2) Introduces gauge-equivalent nonlinear Schrödinger and Landau--Lifshitz dynamics with provable stable stationary solutions smoothly dependent on input data and graph weights; (3) Develops a stochastic gradient algorithm over graph moduli spaces with sparsity regularization. Theoretically, we guarantee: topological correctness (homology recovery), metric convergence (Gromov--Hausdorff), and efficient search space utilization. Our dynamics-based model achieves stronger generalization bounds than standard neural networks, with complexity dependent on the data manifold's topology.

Uncertainty quantification is an important prerequisite for the deployment of deep learning models in safety-critical areas. Yet, this hinges on the uncertainty estimates being useful to the extent the prediction intervals are well-calibrated and sharp. In the absence of inherent uncertainty estimates (e.g. pretrained models predicting only point estimates), popular approaches that operate post-hoc include Laplace's method and split conformal prediction (split-CP). However, Laplace's method can be miscalibrated when the model is misspecified and split-CP requires sample splitting, and thus comes at the expense of statistical efficiency. In this work, we construct prediction intervals for neural network regressors post-hoc without held-out data. This is achieved by approximating the full conformal prediction method (full-CP). Whilst full-CP nominally requires retraining the model for every test point and candidate label, we propose to train just once and locally perturb model parameters using Gauss-Newton influence to approximate the effect of retraining. Coupled with linearization of the network, we express the absolute residual nonconformity score as a piecewise linear function of the candidate label allowing for an efficient procedure that avoids the exhaustive search over the output space. On standard regression benchmarks and bounding box localization, we show the resulting prediction intervals are locally-adaptive and often tighter than those of split-CP.

Operator models are regression algorithms for functional data and have become a key tool for emulating large-scale dynamical systems. Recent advances in deep neural operators have dramatically improved the accuracy and scalability of operator modeling, but lack an inherent notion of predictive uncertainty. We introduce Local Spectral Conformal Inference (LSCI), a new framework for locally adaptive, distribution-free uncertainty quantification for neural operator models. LSCI uses projection-based depth scoring and localized conformal inference to generate function-valued prediction sets with statistical guarantees. We prove approximate finite-sample marginal coverage under local exchangeability, and demonstrate significant gains in adaptivity and coverage across synthetic and real-world operator learning tasks.

Among these methods, the generalized method of moments (GMM) improves the statistical efficiency of MM by weighting the moments appropriately. However, the computational complexity and storage complexity of MM and GMM grow exponentially with the dimension, making these methods impractical for high-dimensional data or when higher-order moments are required. Such computational bottlenecks are more severe in GMM since it additionally requires estimating a large weighting matrix. To overcome these bottlenecks, we propose the diagonally-weighted GMM (DGMM), which achieves a balance among statistical efficiency, computational complexity, and numerical stability. We apply DGMM to study the parameter estimation problem for weakly separated heteroscedastic low-rank Gaussian mixtures and design a computationally efficient and numerically stable algorithm that obtains the DGMM estimator without explicitly computing or storing the moment tensors. We implement the proposed algorithm and empirically validate the advantages of DGMM: in numerical studies, DGMM attains smaller estimation errors while requiring substantially shorter runtime than MM and GMM. The code and data will be available upon publication at https://github.com/liu-lzhang/dgmm. Key words.

Symbolic regression automates the process of learning closed-form mathematical models from data. Standard approaches to symbolic regression, as well as newer deep learning approaches, rely on heuristic model selection criteria, heuristic regularization, and heuristic exploration of model space. Here, we discuss the probabilistic approach to symbolic regression, an alternative to such heuristic approaches with direct connections to information theory and statistical physics. We show how the probabilistic approach establishes model plausibility from basic considerations and explicit approximations, and how it provides guarantees of performance that heuristic approaches lack. We also discuss how the probabilistic approach compels us to consider model ensembles, as opposed to single models.

Solder joint reliability related to failures due to thermomechanical loading is a critically important yet physically complex engineering problem. As a result, simulated behavior is oftentimes computationally expensive. In an increasingly data-driven world, the usage of efficient data-driven design schemes is a popular choice. Among them, Bayesian optimization (BO) with Gaussian process regression is one of the most important representatives. The authors argue that computational savings can be obtained from exploiting thorough surrogate modeling and selecting a design candidate based on multiple acquisition functions. This is feasible due to the relatively low computational cost, compared to the expensive simulation objective. This paper addresses the shortcomings in the adjacent literature by providing and implementing a novel heuristic framework to perform BO with adaptive hyperparameters across the various optimization iterations. Adaptive BO is subsequently compared to regular BO when faced with synthetic objective minimization problems. The results show the efficiency of adaptive BO when compared any worst-performing regular Bayesian schemes. As an engineering use case, the solder joint reliability problem is tackled by minimizing the accumulated non-linear creep strain under a cyclic thermal load. Results show that adaptive BO outperforms regular BO by 3% on average at any given computational budget threshold, critically saving half of the computational expense budget. This practical result underlines the methodological potential of the adaptive Bayesian data-driven methodology to achieve better results and cut optimization-related expenses. Lastly, in order to promote the reproducibility of the results, the data-driven implementations are made available on an open-source basis.

We propose an efficient federated dual decomposition algorithm for calculating the Wasserstein barycenter of several distributions, including choosing the support of the solution. The algorithm does not access local data and uses only highly aggregated information. It also does not require repeated solutions to mass transportation problems. Because of the absence of any matrix-vector operations, the algorithm exhibits a very low complexity of each iteration and significant scalability. We illustrate its virtues and compare it to the state-of-the-art methods on several examples of mixture models.

Existing methods for estimating personalized treatment effects typically rely on structured covariates, limiting their applicability to unstructured data. Yet, leveraging unstructured data for causal inference has considerable application potential, for instance in healthcare, where clinical notes or medical images are abundant. To this end, we first introduce an approximate 'plug-in' method trained directly on the neural representations of unstructured data. However, when these fail to capture all confounding information, the method may be subject to confounding bias. We therefore introduce two theoretically grounded estimators that leverage structured measurements of the confounders during training, but allow estimating personalized treatment effects purely from unstructured inputs, while avoiding confounding bias. When these structured measurements are only available for a non-representative subset of the data, these estimators may suffer from sampling bias. To address this, we further introduce a regression-based correction that accounts for the non-uniform sampling, assuming the sampling mechanism is known or can be well-estimated. Our experiments on two benchmark datasets show that the plug-in method, directly trainable on large unstructured datasets, achieves strong empirical performance across all settings, despite its simplicity.

We develop a toolbox for exact analysis of iterative algorithms on a class of high-dimensional nonconvex optimization problems with random data. While prior work has shown that low-dimensional statistics of (generalized) first-order methods can be predicted by a deterministic recursion known as state evolution, our focus is on developing such a prediction for a more general class of algorithms. We provide a state evolution for any method whose iterations are given by (possibly interleaved) first-order and saddle point updates, showing two main results. First, we establish a rigorous state evolution prediction that holds even when the updates are not coordinate-wise separable. Second, we establish finite-sample guarantees bounding the deviation of the empirical updates from the established state evolution. In the process, we develop a technical toolkit that may prove useful in related problems. One component of this toolkit is a general Hilbert space lifting technique to prove existence and uniqueness of a convenient parameterization of the state evolution. Another component of the toolkit combines a generic application of Bolthausen's conditioning method with a sequential variant of Gordon's Gaussian comparison inequality, and provides additional ingredients that enable a general finite-sample analysis.

This paper addresses classification problems with matrix-valued data, which commonly arises in applications such as neuroimaging and signal processing. Building on the assumption that the data from each class follows a matrix normal distribution, we propose a novel extension of Fisher's Linear Discriminant Analysis (LDA) tailored for matrix-valued observations. To effectively capture structural information while maintaining estimation flexibility, we adopt a nonparametric empirical Bayes framework based on Nonparametric Maximum Likelihood Estimation (NPMLE), applied to vectorized and scaled matrices. The NPMLE method has been shown to provide robust, flexible, and accurate estimates for vector-valued data with various structures in the mean vector or covariance matrix. By leveraging its strengths, our method is effectively generalized to the matrix setting, thereby improving classification performance. Through extensive simulation studies and real data applications, including electroencephalography (EEG) and magnetic resonance imaging (MRI) analysis, we demonstrate that the proposed method consistently outperforms existing approaches across a variety of data structures.