Spectral deconvolution is essential for extracting peak structures that encode material properties and chemical structures, but conventional automated methods often fail when spectra contain high-intensity noise or unknown background components. In practice, scientists rarely interpret spectra in isolation. Instead, they identify physically meaningful peaks by relating spectral structures to auxiliary information such as physical-property values, chemical structures, and trends across related measurements. Here, we propose a Bayesian framework that integrates spectral deconvolution with a model of expert scientific reasoning. In this work, expert scientific reasoning refers to the practice of evaluating candidate spectral structures by their consistency with independently measured physical-property values, rather than to manual expert intervention during inference. We formalize this reasoning as a physical-property regression layer, implemented using Gaussian process regression, and couple it with Bayesian spectral deconvolution. By averaging the physical-property likelihood over posterior predictive spectra inferred from Bayesian spectral deconvolution, the proposed method selects spectral models according to the consistency between inferred spectral structures and physical-property information. We validate the framework using synthetic spectra with high-intensity noise or unknown backgrounds and infrared spectra of poly(lactic acid). The method recovers physically meaningful peak structures that conventional Bayesian spectral deconvolution misses or misidentifies from spectra alone, including weak peaks in poly(lactic acid) IR spectra related to measured degradation rates. These results demonstrate that integrating expert scientific reasoning with Bayesian spectral deconvolution enables robust peak estimation under conditions where spectrum-only inference is unreliable.

Large-scale hypothesis testing is central to modern science, where controlling the False Discovery Rate (FDR) has become the standard approach to managing false positives across many simultaneous tests. Hypotheses rarely exist in isolation; they often exhibit structure through proximity, connectivity, or hierarchy. This structure represents both a challenge and an opportunity: while classical methods treat these dependencies as obstacles requiring conservative correction, leveraging them can substantially increase discovery power. Here, we reframe structured FDR control as a regularized learning problem. By optimizing within a suitable Reproducing Kernel Hilbert Space (RKHS), we introduce a framework that unifies continuous domains, graphs, and hierarchies under a single algorithm through kernel choice alone. This formulation enables smooth solutions in place of the piecewise-constant fits of prior methods, principled likelihood-based hyperparameter selection rather than heuristic tuning, and inference at unobserved locations which in turn supports sample-efficient experimental design. Building on this estimator, we provide two decision rules which we prove to control the FDR. We validate our method on two sources: spatial locations derived from high-dimensional real-world datasets, and a differential gene expression task utilizing protein-protein interaction graphs.

Transformers have become the dominant architecture in modern machine learning, yet the theoretical understanding of their training dynamics remains limited. This paper develops a rigorous mathematical framework for analyzing gradient-based training of transformers in the mean-field regime, where both the depth (number of layers) and width (number of attention heads) tend to infinity. While ResNet training can be understood as controlling a neural ODE, transformer training corresponds to controlling a neural PDE, due to the coupling of multiple token distributions through the attention mechanism. Our mean-field model features two types of measure representations: token distributions evolving through layers and attention parameters at each layer. We establish well-posedness of the forward pass through infinitely deep transformers, characterizing token evolution via flow maps that satisfy ODEs in function spaces. Using adjoint sensitivity analysis, we derive an explicit formula for the conditional Wasserstein gradient of the training risk, involving adjoint variables governed by backward ODEs. We prove the existence and uniqueness of gradient flow curves in the conditional Wasserstein metric space, establishing a rigorous foundation for gradient-based transformer training. A key technical contribution is providing necessary and sufficient conditions for injectivity of the Neural Tangent Kernel (NTK) for attention mechanisms: we show that NTK injectivity is equivalent to linear independence of log-sum-exp functions modulo affine functions, a condition satisfied by diverse token distributions, including discrete distributions, uniform distributions, and Gaussian mixtures. Under this NTK injectivity assumption, we prove that gradient flow converges to global minima when the initial loss is sufficiently small, eliminating spurious local minima from the optimization landscape.

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.

This article proposes an inferential framework for comparing predictor importance in classification problems with categorical response variables. The approach is based on the categorical Gini correlation (CGC) proposed by Dang et al. (2020), a measure of dependence between numerical predictors and categorical outcomes. Predictor importance is evaluated by testing differences in CGCs across competing predictor groups. The proposed methodology accommodates predictors of arbitrary and unequal dimensions and allows for dependence between predictor groups. Asymptotic normality of the test statistic is established under both the null and alternative hypotheses, and the resulting test is shown to be consistent. In addition to deriving the asymptotic distribution, a nonparametric bootstrap procedure is developed as an alternative approach to inference. Simulation studies, along with applications to breast cancer and human activity recognition datasets, demonstrate the effectiveness of the proposed framework.

Modern generative models have emerged as a powerful Diffusion-based generative models increasingly paradigm for learning complex, high-dimensional data distributions. In particular, diffusion models (Ho et al., 2020; rely on inference-time guidance, adding a drift Sohl-Dickstein et al., 2015; Song and Ermon, 2019; Song term or reweighting mixture of experts, to imet al., 2020) and flow-based methods (Zhang et al., 2018a; prove sample quality on task-specific objectives. However, most existing techniques reLipman et al., 2022; Albergo and Vanden-Eijnden, 2022; Liu quire repeated score or gradient evaluations, inet al., 2022) provide a principled and scalable framework for generative modeling, achieving state-of-the-art performance troducing bias, high computational overhead, or across diverse applications, including video generation (Ho both. We introduce URGE, approximation-free et al., 2022), protein design (Gruver et al., 2023), and largeResampling via Girsanov Estimation, a derivativefree inference-time scaling algorithm that perscale text generation (Li et al., 2022; Nie et al., 2025). A forms pathwise importance reweighting via a Girunifying perspective underlying these approaches is their formulation in terms of stochastic differential equations sanov change of measure.

We study distribution-free predictive inference for data with group symmetries, aiming to establish near-conditional coverage guarantees beyond exchangeability for structured data. While many predictive inference methods achieve a target coverage level, most provide marginal coverage. In practice, conditional predictive inference is often preferred, as it quantifies uncertainty for black-box predictions given observed attributes, thereby accommodating heterogeneity. Although many efforts have pursued efficient conditional coverage, existing methods rely on the i.i.d. or exchangeable assumption, often violated in structured settings such as networks, clusters, and imaging data. Recently, SymmPI introduced a unified approach to predictive inference under group symmetries beyond exchangeability; nevertheless, its guarantees remain marginal and do not account for population heterogeneity. To bridge this gap, we introduce C-SymmPI, a framework that achieves near-conditional coverage under general data structures with group symmetries, extending beyond exchangeability to cover networks, cluster-level data, and related structures. Inspired by relaxed multi-accuracy, our approach reformulates conditional coverage as miscoverage error over a user-specified function class. We establish theoretical guarantees under distributional invariance and distribution shift, and derive convergence rates for linear and RKHS function classes, recovering state-of-the-art results in the exchangeable setting as special cases. For computational efficiency, we develop two variants: a projection-based algorithm for high-dimensional observations, and a sampling-based algorithm for large or infinite groups. We demonstrate effectiveness on hierarchical and network data. Empirical results show that C-SymmPI delivers more informative and stable conditional coverage with improved accuracy compared to existing methods.

Training data attribution (TDA) should enable generative model interpretability and foster a variety of related downstream tasks. Nonetheless, current TDA approaches lack reliability and robustness, preventing their adoption in real-world setups. In this paper, we take a decisive step towards more reliable and robust TDA for diffusion models. We propose to perform TDA with mirrored unlearning and noise-consistent skew (MUCS). The idea is to fine-tune a second model with bounded mirrored gradient ascent, and to measure the normalized skew of this model with respect to the original one using consistent noise samples. We show that, while being conceptually simple and generic, MUCS systematically outperforms existing methods on three different datasets by a large margin. We additionally study the effect that core design choices have on final performance, and analyze novel aspects regarding the overlap of influential instances across generated items and the potential of ensembling TDA approaches. We believe that our findings may have broader implications for more general unlearning setups, as well as for tasks requiring the comparison of diffusion losses.

Uncertainty quantification (UQ) is critical for safety-critical domains like healthcare, yet it is rarely evaluated under realistic out-of-distribution (OOD) conditions. Here, we assessed predictive performance and uncertainty reliability for deep learning-based blood pressure (BP) estimation from photoplethysmography (PPG) signals under both in-distribution (ID) and OOD settings. Using an XResNet1D-50 trained on PulseDB and tested on four external datasets, we compared deep ensembles (DE) and Monte Carlo dropout (MCD) with Gaussian negative log-likelihood (GNLL) and mean squared error (MSE) losses, optionally followed by post-hoc recalibration via conformal prediction (CP), temperature scaling (TS), and isotonic regression (IR). The key findings of our study are as follows: (1) DE provides stronger predictive robustness under domain shift than MCD, an advantage that becomes clear primarily under external shift. (2) Recalibrated GNLL-based methods yield the best uncertainty calibration (e.g., GNLL+DE+CP for systolic blood pressure (SBP), GNLL+DE+TS for diastolic blood pressure (DBP)), while MSE-based uncertainty requires recalibration to become practically useful. (3) Across settings, CP and TS offer the most consistent gains, with IR remaining competitive in several cases. Overall, our results identify DE-based methods as most robust for predictive performance under domain shift, GNLL as strongest for native UQ, and recalibration as essential for making MSE-based uncertainty practical. These findings highlight the need to jointly assess predictive accuracy and calibration on external data for trustworthy cuffless BP estimation

We propose a data-driven Fourier-trained neural-network method for estimating fixed-horizon probability densities from empirical characteristic-function (CF) information. The estimator is a positive Gaussian--Laplace mixture with closed-form CF, so training can be performed directly in Fourier space while preserving nonnegativity and unit mass. We consider two sampling settings. In the direct i.i.d. sampling setting, the method is trained against an empirical CF constructed from i.i.d. samples. In the resampling-based pseudo-sampling setting, it is trained against an empirical pseudo-CF constructed from dependent data by resampling. For the direct i.i.d. case, we derive an expected $L_2$ error bound that separates Fourier truncation, empirical training error, discretization, and CF sampling error. For the pseudo-sampling case, we obtain a conditional analogue with two additional pseudo-law discrepancy terms. We develop a multidimensional extension of the framework and analyze its computational complexity. Numerical experiments show competitive performance relative to Expectation--Maximization on Gaussian-mixture benchmarks, clear gains on heavy-tailed targets, $L_2$ error decay consistent with the theory in a well-specified setting, and effective estimation of one-year Australian equity return law from resampled dependent data.