Estimating local mean curvature at each point of a high-dimensional dataset is a key ingredient of geometry-aware machine learning algorithms, such as the Mean Curvature Boundary Points (MCBP) method. The naive implementation of this computation, based on a local shape operator approximated from k-nearest neighbor patches, involves an explicit construction of a matrix $H$ whose trace form yields an $O(m^4)$ cost per point, rendering the approach intractable for datasets with more than a few dozen features. This paper introduces two complementary contributions that together reduce this cost by several orders of magnitude. The first contribution is an exact algebraic identity. This identity, derived from the orthogonality of the eigenvectors of the covariance matrix and the cyclicity of the trace operator, eliminates $H$ entirely and reduces the per-point cost to $O(m^2)$ after the eigendecomposition. The second contribution addresses the remaining $O(m^3)$ bottleneck of the full eigendecomposition. Since the local covariance matrix has rank at most $k-1 \ll m$, we replace it with a truncated SVD of the $k \times m$ centered data matrix, an $O(k^2 m)$ operation, and derive an analytical approximation for the contribution of the null-space eigenvectors based on the expected value of their outer product under the Haar measure. The resulting estimator has total cost $O(k^2 m + k m p^2)$, where $p = k-1$. Experiments on real-world datasets confirm speedups of 50 to 300 times relative to the original implementation, with negligible loss when the fast estimator is used to replace the original version. By providing a scalable and data-driven estimate of local curvature, the proposed method establishes curvature as a practical geometric feature for a broad range of machine learning tasks, from classical to modern deep learning pipelines.

Many nonlinear iterative procedures generate high-dimensional trajectories whose early behavior is informative but difficult to compare directly. This paper studies a soft-computing representation problem: how to convert a short early trajectory segment into compact, interpretable, fixed-dimensional fuzzy coordinates that preserve information about subsequent convergence and trajectory geometry. The problem is investigated for iterated Pearson correlation matrices, a nonlinear matrix iteration historically connected with CONCOR-type blockmodeling and repeated-correlation methods. The proposed descriptor uses two logarithmic signals from the early post-transient regime: a step-size signal, measuring contraction magnitude, and a contraction-ratio signal, measuring local contraction evolution. Each signal is projected onto a three-node triangular fuzzy partition using zero-degree F-transform coefficients and one centered first-degree coefficient. This yields an eight-dimensional two-channel representation separating local level from local trend and contraction magnitude from contraction evolution. Across 22 matrix dimensions with 1000 trajectories per dimension, the descriptor is compared with raw trajectory samples, statistical summaries, and PCA-compressed raw features using Random Forest regression for convergence-length approximation. It achieves mean R^2 = 0.6480, close to raw trajectories (0.6518) and statistical summaries (0.6528), while improving over the step-size-only F-transform descriptor (0.5001). Repeated random-split and shifted-window experiments confirm stability. PCA and clustering further show reproducible low-dimensional organization, with the first two principal components explaining 84.26% of variance and k = 3 favored by the mean silhouette criterion.

The sub-Gaussian parameter (also called the variance proxy) of a mean-zero random variable $X$ is defined as $ξ^2_* = \sup_{λ\in \mathbb{R}} L(λ)$ where $L(λ) = \frac{2}{λ^2} \log \mathbb{E} e^{λX}$ is a weighted cumulant generating function. Despite the ubiquity of sub-Gaussian random variables, the estimation of $ξ^2_*$ has received little attention and is not yet well understood. In this work, we study a natural estimator of $ξ^2_*$ based on constrained maximization of the empirical analogue of $L$. We prove that the estimator is consistent bound the rates of convergence under assumptions on $L$: if $L$ has an maximizer, then our bound is $O_p(n^{-1/2 + \varepsilon})$ for any $\varepsilon > 0$; if the argmax of $L$ is also bounded, then the bound improves to $O_p(n^{-1/2})$. We show that our assumptions on $L$ are necessary by proving that the minimax risk over all sub-Gaussian distributions is $Ω(1)$; imposing increasingly strong assumptions on the tail growth of $L$ yields a continuum of classes whose minimax lower bound interpolates between $Ω(1/\log n)$ and $Ω(1)$. Root-n rate is possible if we restrict to a subclass of distributions where $L$ attains its supremum in a bounded region, in which case our estimator is minimax optimal. If the underlying distribution is not sub-Gaussian, we show that our estimator goes to infinity with a divergence rate controlled by the tail of the distribution. Finally, we apply our estimator in a Gene Ontology (GO) enrichment study to construct p-values for a large-scale permutation test, showing that it can serve as a reliable alternative to the peaks-over-threshold approach, particularly in regimes where the peaks-over-threshold method is of uncertain validity.

Vessel trajectory prediction from Automatic Identification System (AIS) data is essential for maritime situational awareness, yet it remains challenging due to irregular sampling, missing reports, and complex dynamics. Beyond accurate point forecasts, maritime applications also demand well-calibrated uncertainty estimates for reliable decision-making. Bayesian Neural Ordinary Differential Equations (ODEs) offer a principled framework for continuous-time trajectory modeling with uncertainty quantification by placing a prior over the neural vector field parameters. However, the commonly used isotropic Gaussian weight prior fails to encode informative structural properties of vessel dynamics, such as smoothness and locality. Existing function-space Bayesian neural network methods address this limitation for static mappings, but do not transfer directly to Neural ODEs, where the primary quantity of interest is the trajectory rather than the vector field itself. In principle, one could place a Gaussian process (GP) prior directly over ODE solutions, but this requires propagating distributions through a nonlinear ODE solver, which is analytically intractable. To address this challenge, we adopt a practical approach that imposes a GP-kernel-based prior directly on the vector field evaluated at a finite set of measurement points. Specifically, we augment the standard weight-space variational objective with a kernel-based regularizer that penalizes deviations of the vector field from the structure implied by a GP prior. To handle long and irregular AIS trajectories, we further combine this function-space regularization with probabilistic multiple shooting, which decouples inference across temporal segments while maintaining global consistency.

Stochastic-gradient Langevin algorithms often use tamed denominators to stabilize non-globally Lipschitz drifts. This paper shows that when the denominator depends on the same stochastic-gradient realization as the numerator, the taming step changes the stochastic oracle itself and can create a stationary bias even if the original stochastic gradient is unbiased. We propose a structure-preserving framework for designing tamed denominators. It fixes the denominator before the oracle noise is sampled and uses localized deterministic envelopes to avoid unnecessary taming in typical regions. These kernels keep the stabilizing effect of taming while avoiding the bias introduced by a gradient-dependent denominator. Our theory explains how the stationary error splits into the bias caused by oracle-dependent taming and the remaining error introduced by deterministic stabilization. Within this deterministic-envelope family, the analysis identifies a far-tail condition that explains the limitation of local soft envelopes and motivates a hybrid member: soft in the typical region, but protected by hard-tail control on rare excursions. Experiments confirm the predicted stationary distortions of random denominators, the bias reduction of deterministic-envelope designs, and the stabilizing effect of the hybrid construction.

Causal representation learning aims to infer the high-level latent causal concepts that give rise to observed low-level measurements. This is particularly relevant for heterogeneous data from different environments or domains since distribution shifts often arise through sparse, localized changes in some of the underlying causal mechanisms, while other parts of the generative process remain unchanged. Whereas identifiability of causal representations has been studied extensively, practical uncertainty-aware methods and real-world use cases remain less explored. In this work, we propose a Bayesian approach to learning causal representations from multi-environment data, focusing on the case of discrete causal concepts and unknown multi-node soft interventions. To this end, we translate causal assumptions and interpretability desiderata into suitable priors and parametric choices within a hierarchical model. We then devise an inference scheme based on sequential Monte Carlo sampling to approximate the resulting multimodal posterior. We showcase our approach through case studies on social survey data, where latent causal concepts correspond to cultural values or political opinions, measurements to survey responses, and environments to different countries or states. Our model infers meaningful high-level concepts and plausible causal relations among them, demonstrating its utility for learning causal representations of complex real-world data.

We consider multi-environment prediction problems. We assume the environments change the distribution of a latent variable, while the mechanisms generating observed covariates and targets remain stable conditional on that variable. For example, hospitals or clinical cohorts may differ in the prevalence of latent patient states, even though the relationships between those states, physiological measurements, and outcomes remain unchanged. Given a dataset from multiple environments, we formulate a Bayesian model for such problems and derive the corresponding variational objective. We show that this objective decomposes into per-environment terms and an additional cross-environment balancing term induced by the model's structure. We use an empirical Bayes method to set the prior and incorporate it into the objective. Based on this objective, we develop an amortized variational algorithm for posterior approximation, and use the resulting learned latent variables to form predictions in new environments. We study our approach through simulations and real-world studies of astronomical source identification, microbiome-based disease detection, and ICU sepsis prediction. Across these settings, our method outperforms previous approaches for prediction in new environments.

Whilst the vulnerability of graph neural networks (GNNs) to adversarial attacks poses a critical threat to graph representation learning, the understanding of the robust generalization behavior remains a fundamental challenge in the adversarial setting. Recently, PAC-Bayesian margin-based generalization analysis substantially advances this line of research by providing a flexible and data-dependent analytical framework. However, existing robust analyses often rely on isotropic Gaussian posteriors and control weight perturbations in the full parameter space, which limits the ability to capture heterogeneous parameter sensitivity yet hinges on hidden-width-dependent complexity terms, resulting in not-tight-enough generalization bounds. In this paper, we extend a recently proposed sensitivity-aware PAC-Bayesian framework from deep neural networks to message passing GNNs (MPGNNs) and derive a tighter robust generalization bound in the adversarial setting. Specifically, we first quantify how sensitive the perturbations across different parameter blocks are to the network outputs by deriving the output Jacobians with respect to the weight parameters. Exploiting the fact that these Jacobian matrices have rank at most $K$ in $K$-class graph classification, we then construct Jacobian-aligned sensitivity matrices and use anisotropic Gaussian posteriors with optimized covariances to upper bound the KL divergence in a tight way. Notably, by refining the spectral-norm dependence on the learned weights and reducing the leading dimension factor from hidden-width-dependent terms to the number of classes $K$, our analysis yields much tighter robust generalization guarantees for MPGNNs, thereby guiding their designs to enhance adversarial robustness.

Theoretical studies of machine learning models commonly consider different limiting regimes in which the learning dynamics of gradient descent becomes theoretically tractable. It is, however, desirable to have a systematically obtained picture of all qualitatively different extreme learning regimes for a particular type of models. In this paper we propose such a picture for large weight-tied linear autoencoders characterized by input and latent dimensions, initialization magnitude, and training set size. This model is nonlinear in the weights and its gradient flow does not have a general theoretical solution. We show that at the level of the formal loss-expansion hierarchy, its extreme regimes are naturally associated with faces of a triangular prism. In particular, there are five basic extreme regimes associated with the 2-faces of the prism: (1) large-data, (2) small-data, (3) mean-field, (4) narrow-latent, and (5) free. For regimes (1,2,3,4), we derive explicit expressions for both train and population limiting loss evolutions under gradient flow, obtaining very good agreement with experimental results.

Subgraph detection seeks to identify whether and where instances of query patterns occur within a larger graph. This problem is fundamental across scientific domains and is closely related to subgraph isomorphism, which is NP-complete, limiting combinatorial approaches to small patterns or moderately sized graphs. We introduce GraphDETR, a deep learning framework that formulates subgraph detection as a set prediction problem, analogous to DETR in object detection. GraphDETR encodes the target graph with a graph neural network, and employs a fixed set of learnable query vectors, decoded via a transformer decoder, to predict all pattern occurrences jointly in a single forward pass. This is enabled by training the model end-to-end with bipartite matching. Unlike traditional combinatorial methods that only solve exact structural matching, GraphDETR naturally extends to approximate matching, enabling detection beyond exact pattern correspondence. Empirically, we show that GraphDETR can detect diverse patterns, such as molecular structures, cycles, cliques, and fuzzy patterns of up to 50 nodes, in target graphs with up to 1000 nodes. We further evaluate on molecular functional group detection over the ChEMBL dataset, where GraphDETR predicts the complete set of functional groups per molecule, achieving a strong performance of $\text{AP}_{100} = 91.2$.