Modeling and reconstructing multidimensional physical dynamics from sparse and off-grid observations presents a fundamental challenge in scientific research. Recently, diffusion-based generative modeling shows promising potential for physical simulation. However, current approaches typically operate on on-grid data with preset spatiotemporal resolution, but struggle with the sparsely observed and continuous nature of real-world physical dynamics. To fill the gaps, we present SDIFT, Sequential DIffusion in Functional Tucker space, a novel framework that generates full-field evolution of physical dynamics from irregular sparse observations. SDIFT leverages the functional Tucker model as the latent space representer with proven universal approximation property, and represents observations as latent functions and Tucker core sequences. We then construct a sequential diffusion model with temporally augmented UNet in the functional Tucker space, denoising noise drawn from a Gaussian process to generate the sequence of core tensors. At the posterior sampling stage, we propose a Message-Passing Posterior Sampling mechanism, enabling conditional generation of the entire sequence guided by observations at limited time steps. We validate SDIFT on three physical systems spanning astronomical (supernova explosions, light-year scale), environmental (ocean sound speed fields, kilometer scale), and molecular (organic liquid, millimeter scale) domains, demonstrating significant improvements in both reconstruction accuracy and computational efficiency compared to state-of-the-art approaches.

Concentration of distances in high dimension is an important factor for the development and design of stable and reliable data analysis algorithms. In this paper, we address the fundamental long-standing question about the concentration of distances in high dimension for fractional quasi $p$-norms, $p\in(0,1)$. The topic has been at the centre of various theoretical and empirical controversies. Here we, for the first time, identify conditions when fractional quasi $p$-norms concentrate and when they don't. We show that contrary to some earlier suggestions, for broad classes of distributions, fractional quasi $p$-norms admit exponential and uniform in $p$ concentration bounds. For these distributions, the results effectively rule out previously proposed approaches to alleviate concentration by "optimal" setting the values of $p$ in $(0,1)$. At the same time, we specify conditions and the corresponding families of distributions for which one can still control concentration rates by appropriate choices of $p$. We also show that in an arbitrarily small vicinity of a distribution from a large class of distributions for which uniform concentration occurs, there are uncountably many other distributions featuring anti-concentration properties. Importantly, this behavior enables devising relevant data encoding or representation schemes favouring or discouraging distance concentration. The results shed new light on this long-standing problem and resolve the tension around the topic in both theory and empirical evidence reported in the literature.

Their hydroxide ion conductivity varies depending on factors such as the type and distribution of quaternary ammonium groups, as well as the structure and connectivity of hydrophilic and hydrophobic domains. In particular, the size and connectivity of hydrophilic domains significantly influence the mobility of hydroxide ions; however, this relationship has remained largely qualitative. In this study, we calculated the number of key constituent elements in the hydrophilic and hydrophobic units based on the copolymer composition, and investigated their relationship with hydroxide ion conductivity by using Bayesian sparse modeling. As a result, we successfully identified composition-derived features that are critical for accurately predicting hydroxide ion conductivity. KEYWORDS anion-conductive polymer membranes; Materials informatics; Data-driven science; Sparse modeling; Bayesian inference 1. Introduction Anion-conductive polymer membranes are promising candidates for use as solid electrolytes in alkaline energy devices, such as fuel cells and water electrolysis cells. In particular, anion exchange membrane water electrolysis systems, which can produce green hydrogen efficiently by utilizing renewable energy sources, are being actively investigated worldwide as a core technology for realizing a carbon-neutral hydrogen society. For such applications, desirable properties of anion-conductive polymers include anion conductivity comparable to that of alkaline aqueous electrolytes, the ability to form thin membranes (thickness < 50µm) with sufficient mechanical strength, gasCONTACT Ryo Murakami.

Model-based clustering integrated with variable selection is a powerful tool for uncovering latent structures within complex data. However, its effectiveness is often hindered by challenges such as identifying relevant variables that define heterogeneous subgroups and handling data that are missing not at random, a prevalent issue in fields like transcriptomics. While several notable methods have been proposed to address these problems, they typically tackle each issue in isolation, thereby limiting their flexibility and adaptability. This paper introduces a unified framework designed to address these challenges simultaneously. Our approach incorporates a data-driven penalty matrix into penalized clustering to enable more flexible variable selection, along with a mechanism that explicitly models the relationship between missingness and latent class membership. We demonstrate that, under certain regularity conditions, the proposed framework achieves both asymptotic consistency and selection consistency, even in the presence of missing data. This unified strategy significantly enhances the capability and efficiency of model-based clustering, advancing methodologies for identifying informative variables that define homogeneous subgroups in the presence of complex missing data patterns. The performance of the framework, including its computational efficiency, is evaluated through simulations and demonstrated using both synthetic and real-world transcriptomic datasets.

We analyze the generalization gap (gap between the training and test errors) when training a potentially over-parametrized model using a Markovian stochastic training algorithm, initialized from some distribution $θ_0 \sim p_0$. We focus on Langevin dynamics with a positive temperature $β^{-1}$, i.e. gradient descent on a training loss $L$ with infinitesimal step size, perturbed with $β^{-1}$-variances Gaussian noise, and lightly regularized or bounded. There, we bound the generalization gap, at any time during training, by $\sqrt{(β\mathbb{E} L (θ_0) + \log(1/δ))/N}$ with probability $1-δ$ over the dataset, where $N$ is the sample size, and $\mathbb{E} L (θ_0) =O(1)$ with standard initialization scaling. In contrast to previous guarantees, we have no dependence on either training time or reliance on mixing, nor a dependence on dimensionality, gradient norms, or any other properties of the loss or model. This guarantee follows from a general analysis of any Markov process-based training that has a Gibbs-style stationary distribution. The proof is surprisingly simple, once we observe that the marginal distribution divergence from initialization remains bounded, as implied by a generalized second law of thermodynamics.

We study online adversarial regression with convex losses against a rich class of continuous yet highly irregular prediction rules, modeled by Besov spaces $B_{pq}^s$ with general parameters $1 \leq p,q \leq \infty$ and smoothness $s > d/p$. We introduce an adaptive wavelet-based algorithm that performs sequential prediction without prior knowledge of $(s,p,q)$, and establish minimax-optimal regret bounds against any comparator in $B_{pq}^s$. We further design a locally adaptive extension capable of dynamically tracking spatially inhomogeneous smoothness. This adaptive mechanism adjusts the resolution of the predictions over both time and space, yielding refined regret bounds in terms of local regularity. Consequently, in heterogeneous environments, our adaptive guarantees can significantly surpass those obtained by standard global methods.

We study the dynamics of gradient flow with small weight decay on general training losses $F: \mathbb{R}^d \to \mathbb{R}$. Under mild regularity assumptions and assuming convergence of the unregularised gradient flow, we show that the trajectory with weight decay $λ$ exhibits a two-phase behaviour as $λ\to 0$. During the initial fast phase, the trajectory follows the unregularised gradient flow and converges to a manifold of critical points of $F$. Then, at time of order $1/λ$, the trajectory enters a slow drift phase and follows a Riemannian gradient flow minimising the $\ell_2$-norm of the parameters. This purely optimisation-based phenomenon offers a natural explanation for the \textit{grokking} effect observed in deep learning, where the training loss rapidly reaches zero while the test loss plateaus for an extended period before suddenly improving. We argue that this generalisation jump can be attributed to the slow norm reduction induced by weight decay, as explained by our analysis. We validate this mechanism empirically on several synthetic regression tasks.

Data Shapley is an important tool for data valuation, which quantifies the contribution of individual data points to machine learning models. In practice, group-level data valuation is desirable when data providers contribute data in batch. However, we identify that existing group-level extensions of Data Shapley are vulnerable to shell company attacks, where strategic group splitting can unfairly inflate valuations. We propose Faithful Group Shapley Value (FGSV) that uniquely defends against such attacks. Building on original mathematical insights, we develop a provably fast and accurate approximation algorithm for computing FGSV. Empirical experiments demonstrate that our algorithm significantly outperforms state-of-the-art methods in computational efficiency and approximation accuracy, while ensuring faithful group-level valuation.

We address the optimization problem of simultaneously minimizing multiple objective functionals over a family of probability distributions. This type of Multi-Objective Distributional Optimization commonly arises in machine learning and statistics, with applications in areas such as multiple target sampling, multi-task learning, and multi-objective generative modeling. To solve this problem, we propose an iterative particle-based algorithm, which we call Muliple Wasserstein Gradient Descent (MWGraD), which constructs a flow of intermediate empirical distributions, each being represented by a set of particles, which gradually minimize the multiple objective functionals simultaneously. Specifically, MWGraD consists of two key steps at each iteration. First, it estimates the Wasserstein gradient for each objective functional based on the current particles. Then, it aggregates these gradients into a single Wasserstein gradient using dynamically adjusted weights and updates the particles accordingly. In addition, we provide theoretical analysis and present experimental results on both synthetic and real-world datasets, demonstrating the effectiveness of MWGraD.

Hybrid neural ordinary differential equations (neural ODEs) integrate mechanistic models with neural ODEs, offering strong inductive bias and flexibility, and are particularly advantageous in data-scarce healthcare settings. However, excessive latent states and interactions from mechanistic models can lead to training inefficiency and over-fitting, limiting practical effectiveness of hybrid neural ODEs. In response, we propose a new hybrid pipeline for automatic state selection and structure optimization in mechanistic neural ODEs, combining domain-informed graph modifications with data-driven regularization to sparsify the model for improving predictive performance and stability while retaining mechanistic plausibility. Experiments on synthetic and real-world data show improved predictive performance and robustness with desired sparsity, establishing an effective solution for hybrid model reduction in healthcare applications.