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Generative diffusion models apply the concept of Langevin dynamics in physics to machine leaning, attracting a lot of interest from industrial application, but a complete picture about inherent mechanisms is still lacking. In this paper, we provide a transparent physics analysis of the diffusion models, deriving the fluctuation theorem, entropy production, Franz-Parisi potential to understand the intrinsic phase transitions discovered recently. Our analysis is rooted in non-equlibrium physics and concepts from equilibrium physics, i.e., treating both forward and backward dynamics as a Langevin dynamics, and treating the reverse diffusion generative process as a statistical inference, where the time-dependent state variables serve as quenched disorder studied in spin glass theory. This unified principle is expected to guide machine learning practitioners to design better algorithms and theoretical physicists to link the machine learning to non-equilibrium thermodynamics.

Bayesian coresets speed up posterior inference in the large-scale data regime by approximating the full-data log-likelihood function with a surrogate log-likelihood based on a small, weighted subset of the data. But while Bayesian coresets and methods for construction are applicable in a wide range of models, existing theoretical analysis of the posterior inferential error incurred by coreset approximations only apply in restrictive settings -- i.e., exponential family models, or models with strong log-concavity and smoothness assumptions. This work presents general upper and lower bounds on the Kullback-Leibler (KL) divergence of coreset approximations that reflect the full range of applicability of Bayesian coresets. The lower bounds require only mild model assumptions typical of Bayesian asymptotic analyses, while the upper bounds require the log-likelihood functions to satisfy a generalized subexponentiality criterion that is weaker than conditions used in earlier work. The lower bounds are applied to obtain fundamental limitations on the quality of coreset approximations, and to provide a theoretical explanation for the previously-observed poor empirical performance of importance sampling-based construction methods. The upper bounds are used to analyze the performance of recent subsample-optimize methods. The flexibility of the theory is demonstrated in validation experiments involving multimodal, unidentifiable, heavy-tailed Bayesian posterior distributions.

The paper concerns problems of the recovery of linear operators defined on sets of functions from information of these functions given with stochastic errors. The constructed optimal recovery methods, in general, do not use all the available information. As a consequence, optimal methods are obtained for recovering derivatives of functions from Sobolev classes by the information of their Fourier transforms given with stochastic errors. A similar problem is considered for solutions of the heat equation.

Reduced order models based on the transport of a lower dimensional manifold representation of the thermochemical state, such as Principal Component (PC) transport and Machine Learning (ML) techniques, have been developed to reduce the computational cost associated with the Direct Numerical Simulations (DNS) of reactive flows. Both PC transport and ML normally require an abundance of data to exhibit sufficient predictive accuracy, which might not be available due to the prohibitive cost of DNS or experimental data acquisition. To alleviate such difficulties, similar data from an existing dataset or domain (source domain) can be used to train ML models, potentially resulting in adequate predictions in the domain of interest (target domain). This study presents a novel probabilistic transfer learning (TL) framework to enhance the trust in ML models in correctly predicting the thermochemical state in a lower dimensional manifold and a sparse data setting. The framework uses Bayesian neural networks, and autoencoders, to reduce the dimensionality of the state space and diffuse the knowledge from the source to the target domain. The new framework is applied to one-dimensional freely-propagating flame solutions under different data sparsity scenarios. The results reveal that there is an optimal amount of knowledge to be transferred, which depends on the amount of data available in the target domain and the similarity between the domains. TL can reduce the reconstruction error by one order of magnitude for cases with large sparsity. The new framework required 10 times less data for the target domain to reproduce the same error as in the abundant data scenario. Furthermore, comparisons with a state-of-the-art deterministic TL strategy show that the probabilistic method can require four times less data to achieve the same reconstruction error.

We propose a model to address the overlooked problem of node clustering in simple hypergraphs. Simple hypergraphs are suitable when a node may not appear multiple times in the same hyperedge, such as in co-authorship datasets. Our model generalizes the stochastic blockmodel for graphs and assumes the existence of latent node groups and hyperedges are conditionally independent given these groups. We first establish the generic identifiability of the model parameters. We then develop a variational approximation Expectation-Maximization algorithm for parameter inference and node clustering, and derive a statistical criterion for model selection. To illustrate the performance of our R package HyperSBM, we compare it with other node clustering methods using synthetic data generated from the model, as well as from a line clustering experiment and a co-authorship dataset.

Variance reduction for causal inference in the presence of network interference is often achieved through either outcome modeling, which is typically analyzed under unit-randomized Bernoulli designs, or clustered experimental designs, which are typically analyzed without strong parametric assumptions. In this work, we study the intersection of these two approaches and consider the problem of estimation in low-order outcome models using data from a general experimental design. Our contributions are threefold. First, we present an estimator of the total treatment effect (also called the global average treatment effect) in a low-degree outcome model when the data are collected under general experimental designs, generalizing previous results for Bernoulli designs. We refer to this estimator as the pseudoinverse estimator and give bounds on its bias and variance in terms of properties of the experimental design. Second, we evaluate these bounds for the case of cluster randomized designs with both Bernoulli and complete randomization. For clustered Bernoulli randomization, we find that our estimator is always unbiased and that its variance scales like the smaller of the variance obtained from a low-order assumption and the variance obtained from cluster randomization, showing that combining these variance reduction strategies is preferable to using either individually. For clustered complete randomization, we find a notable bias-variance trade-off mediated by specific features of the clustering. Third, when choosing a clustered experimental design, our bounds can be used to select a clustering from a set of candidate clusterings. Across a range of graphs and clustering algorithms, we show that our method consistently selects clusterings that perform well on a range of response models, suggesting that our bounds are useful to practitioners.

In traditional topology optimization, the computing time required to iteratively update the material distribution within a design domain strongly depends on the complexity or size of the problem, limiting its application in real engineering contexts. This work proposes a multi-stage machine learning strategy that aims to predict an optimal topology and the related stress fields of interest, either in 2D or 3D, without resorting to any iterative analysis and design process. The overall topology optimization is treated as regression task in a low-dimensional latent space, that encodes the variability of the target designs. First, a fully-connected model is employed to surrogate the functional link between the parametric input space characterizing the design problem and the latent space representation of the corresponding optimal topology. The decoder branch of an autoencoder is then exploited to reconstruct the desired optimal topology from its latent representation. The deep learning models are trained on a dataset generated through a standard method of topology optimization implementing the solid isotropic material with penalization, for varying boundary and loading conditions. The underlying hypothesis behind the proposed strategy is that optimal topologies share enough common patterns to be compressed into small latent space representations without significant information loss. Results relevant to a 2D Messerschmitt-B\"olkow-Blohm beam and a 3D bridge case demonstrate the capabilities of the proposed framework to provide accurate optimal topology predictions in a fraction of a second.

Multi-fidelity models provide a framework for integrating computational models of varying complexity, allowing for accurate predictions while optimizing computational resources. These models are especially beneficial when acquiring high-accuracy data is costly or computationally intensive. This review offers a comprehensive analysis of multi-fidelity models, focusing on their applications in scientific and engineering fields, particularly in optimization and uncertainty quantification. It classifies publications on multi-fidelity modeling according to several criteria, including application area, surrogate model selection, types of fidelity, combination methods and year of publication. The study investigates techniques for combining different fidelity levels, with an emphasis on multi-fidelity surrogate models. This work discusses reproducibility, open-sourcing methodologies and benchmarking procedures to promote transparency. The manuscript also includes educational toy problems to enhance understanding. Additionally, this paper outlines best practices for presenting multi-fidelity-related savings in a standardized, succinct and yet thorough manner. The review concludes by examining current trends in multi-fidelity modeling, including emerging techniques, recent advancements, and promising research directions.

We develop a data-driven optimal shrinkage algorithm for matrix denoising in the presence of high-dimensional noise with a separable covariance structure; that is, the noise is colored and dependent across samples. The algorithm, coined {\em extended OptShrink} (eOptShrink) depends on the asymptotic behavior of singular values and singular vectors of the random matrix associated with the noisy data. Based on the developed theory, including the sticking property of non-outlier singular values and delocalization of the non-outlier singular vectors associated with weak signals with a convergence rate, and the spectral behavior of outlier singular values and vectors, we develop three estimators, each of these has its own interest. First, we design a novel rank estimator, based on which we provide an estimator for the spectral distribution of the pure noise matrix, and hence the optimal shrinker called eOptShrink. In this algorithm we do not need to estimate the separable covariance structure of the noise. A theoretical guarantee of these estimators with a convergence rate is given. On the application side, in addition to a series of numerical simulations with a comparison with various state-of-the-art optimal shrinkage algorithms, we apply eOptShrink to extract maternal and fetal electrocardiograms from the single channel trans-abdominal maternal electrocardiogram.

We establish central limit theorems for principal eigenvalues and eigenvectors under a large factor model setting, and develop two-sample tests of both principal eigenvalues and principal eigenvectors. One important application is to detect structural breaks in large factor models. Compared with existing methods for detecting structural breaks, our tests provide unique insights into the source of structural breaks because they can distinguish between individual principal eigenvalues and/or eigenvectors. We demonstrate the application by comparing the principal eigenvalues and principal eigenvectors of S\&P500 Index constituents' daily returns over different years.