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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.

We consider the problem of robustly detecting changepoints in the variability of a sequence of independent multivariate functions. We develop a novel changepoint procedure, called the functional Kruskal--Wallis for covariance (FKWC) changepoint procedure, based on rank statistics and multivariate functional data depth. The FKWC changepoint procedure allows the user to test for at most one changepoint (AMOC) or an epidemic period, or to estimate the number and locations of an unknown amount of changepoints in the data. We show that when the ``signal-to-noise'' ratio is bounded below, the changepoint estimates produced by the FKWC procedure attain the minimax localization rate for detecting general changes in distribution in the univariate setting (Theorem 1). We also provide the behavior of the proposed test statistics for the AMOC and epidemic setting under the null hypothesis (Theorem 2) and, as a simple consequence of our main result, these tests are consistent (Corollary 1). In simulation, we show that our method is particularly robust when compared to similar changepoint methods. We present an application of the FKWC procedure to intraday asset returns and f-MRI scans. As a by-product of Theorem 1, we provide a concentration result for integrated functional depth functions (Lemma 2), which may be of general interest.

When modeling scientific and industrial problems, geometries are typically modeled by explicit boundary representations obtained from computer-aided design software. Unfitted (also known as embedded or immersed) finite element methods offer a significant advantage in dealing with complex geometries, eliminating the need for generating unstructured body-fitted meshes. However, current unfitted finite elements on nonlinear geometries are restricted to implicit (possibly high-order) level set geometries. In this work, we introduce a novel automatic computational pipeline to approximate solutions of partial differential equations on domains defined by explicit nonlinear boundary representations. For the geometrical discretization, we propose a novel algorithm to generate quadratures for the bulk and surface integration on nonlinear polytopes required to compute all the terms in unfitted finite element methods. The algorithm relies on a nonlinear triangulation of the boundary, a kd-tree refinement of the surface cells that simplify the nonlinear intersections of surface and background cells to simple cases that are diffeomorphically equivalent to linear intersections, robust polynomial root-finding algorithms and surface parameterization techniques. We prove the correctness of the proposed algorithm. We have successfully applied this algorithm to simulate partial differential equations with unfitted finite elements on nonlinear domains described by computer-aided design models, demonstrating the robustness of the geometric algorithm and showing high-order accuracy of the overall method.

When the marginal causal effect comparing the same treatment pair is available from multiple trials, we wish to transport all results to make inference on the target population effect. To account for the differences between populations, statistical analysis is often performed controlling for relevant variables. However, when transportability assumptions are placed on conditional causal effects, rather than the distribution of potential outcomes, we need to carefully choose these effect measures. In particular, we present identifiability results in two cases: target population average treatment effect for a continuous outcome and causal mean ratio for a positive outcome. We characterize the semiparametric efficiency bounds of the causal effects under the respective transportability assumptions and propose estimators that are doubly robust against model misspecifications. We highlight an important discussion on the tension between the non-collapsibility of conditional effects and the variational independence induced by transportability in the case of multiple source trials.

Quantum hypothesis testing (QHT) has been traditionally studied from the information-theoretic perspective, wherein one is interested in the optimal decay rate of error probabilities as a function of the number of samples of an unknown state. In this paper, we study the sample complexity of QHT, wherein the goal is to determine the minimum number of samples needed to reach a desired error probability. By making use of the wealth of knowledge that already exists in the literature on QHT, we characterize the sample complexity of binary QHT in the symmetric and asymmetric settings, and we provide bounds on the sample complexity of multiple QHT. In more detail, we prove that the sample complexity of symmetric binary QHT depends logarithmically on the inverse error probability and inversely on the negative logarithm of the fidelity. As a counterpart of the quantum Stein's lemma, we also find that the sample complexity of asymmetric binary QHT depends logarithmically on the inverse type II error probability and inversely on the quantum relative entropy, provided that the type II error probability is sufficiently small. We then provide lower and upper bounds on the sample complexity of multiple QHT, with it remaining an intriguing open question to improve these bounds. The final part of our paper outlines and reviews how sample complexity of QHT is relevant to a broad swathe of research areas and can enhance understanding of many fundamental concepts, including quantum algorithms for simulation and search, quantum learning and classification, and foundations of quantum mechanics. As such, we view our paper as an invitation to researchers coming from different communities to study and contribute to the problem of sample complexity of QHT, and we outline a number of open directions for future research.

Models of complex technological systems inherently contain interactions and dependencies among their input variables that affect their joint influence on the output. Such models are often computationally expensive and few sensitivity analysis methods can effectively process such complexities. Moreover, the sensitivity analysis field as a whole pays limited attention to the nature of interaction effects, whose understanding can prove to be critical for the design of safe and reliable systems. In this paper, we introduce and extensively test a simple binning approach for computing sensitivity indices and demonstrate how complementing it with the smart visualization method, simulation decomposition (SimDec), can permit important insights into the behavior of complex engineering models. The simple binning approach computes first-, second-order effects, and a combined sensitivity index, and is considerably more computationally efficient than the mainstream measure for Sobol indices introduced by Saltelli et al. The totality of the sensitivity analysis framework provides an efficient and intuitive way to analyze the behavior of complex systems containing interactions and dependencies.

Deflation techniques are typically used to shift isolated clusters of small eigenvalues in order to obtain a tighter distribution and a smaller condition number. Such changes induce a positive effect in the convergence behavior of Krylov subspace methods, which are among the most popular iterative solvers for large sparse linear systems. We develop a deflation strategy for symmetric saddle point matrices by taking advantage of their underlying block structure. The vectors used for deflation come from an elliptic singular value decomposition relying on the generalized Golub-Kahan bidiagonalization process. The block targeted by deflation is the off-diagonal one since it features a problematic singular value distribution for certain applications. One example is the Stokes flow in elongated channels, where the off-diagonal block has several small, isolated singular values, depending on the length of the channel. Applying deflation to specific parts of the saddle point system is important when using solvers such as CRAIG, which operates on individual blocks rather than the whole system. The theory is developed by extending the existing framework for deflating square matrices before applying a Krylov subspace method like MINRES. Numerical experiments confirm the merits of our strategy and lead to interesting questions about using approximate vectors for deflation.

In many experiments and observational studies, the outcome of interest is often difficult or expensive to observe, reducing effective sample sizes for estimating average treatment effects (ATEs) even when identifiable. We study how incorporating data on units for which only surrogate outcomes not of primary interest are observed can increase the precision of ATE estimation. We refrain from imposing stringent surrogacy conditions, which permit surrogates as perfect replacements for the target outcome. Instead, we supplement the available, albeit limited, observations of the target outcome (which by themselves identify the ATE) with abundant observations of surrogate outcomes, without any assumptions beyond random assignment and missingness and corresponding overlap conditions. To quantify the potential gains, we derive the difference in efficiency bounds on ATE estimation with and without surrogates, both when an overwhelming or comparable number of units have missing outcomes. We develop robust ATE estimation and inference methods that realize these efficiency gains. We empirically demonstrate the gains by studying the long-term-earning effects of job training.

The Bayesian evidence, crucial ingredient for model selection, is arguably the most important quantity in Bayesian data analysis: at the same time, however, it is also one of the most difficult to compute. In this paper we present a hierarchical method that leverages on a multivariate normalised approximant for the posterior probability density to infer the evidence for a model in a hierarchical fashion using a set of posterior samples drawn using an arbitrary sampling scheme.

We study stochastic approximation procedures for approximately solving a $d$-dimensional linear fixed point equation based on observing a trajectory of length $n$ from an ergodic Markov chain. We first exhibit a non-asymptotic bound of the order $t_{\mathrm{mix}} \tfrac{d}{n}$ on the squared error of the last iterate of a standard scheme, where $t_{\mathrm{mix}}$ is a mixing time. We then prove a non-asymptotic instance-dependent bound on a suitably averaged sequence of iterates, with a leading term that matches the local asymptotic minimax limit, including sharp dependence on the parameters $(d, t_{\mathrm{mix}})$ in the higher order terms. We complement these upper bounds with a non-asymptotic minimax lower bound that establishes the instance-optimality of the averaged SA estimator. We derive corollaries of these results for policy evaluation with Markov noise -- covering the TD($\lambda$) family of algorithms for all $\lambda \in [0, 1)$ -- and linear autoregressive models. Our instance-dependent characterizations open the door to the design of fine-grained model selection procedures for hyperparameter tuning (e.g., choosing the value of $\lambda$ when running the TD($\lambda$) algorithm).