Estimating parameters from data is a fundamental problem in physics, customarily done by minimizing a loss function between a model and observed statistics. In scattering-based analysis, researchers often employ their domain expertise to select a specific range of wavevectors for analysis, a choice that can vary depending on the specific case. We introduce another paradigm that defines a probabilistic generative model from the beginning of data processing and propagates the uncertainty for parameter estimation, termed ab initio uncertainty quantification (AIUQ). As an illustrative example, we demonstrate this approach with differential dynamic microscopy (DDM) that extracts dynamical information through Fourier analysis at a selected range of wavevectors. We first show that DDM is equivalent to fitting a temporal variogram in the reciprocal space using a latent factor model as the generative model. Then we derive the maximum marginal likelihood estimator, which optimally weighs information at all wavevectors, therefore eliminating the need to select the range of wavevectors. Furthermore, we substantially reduce the computational cost by utilizing the generalized Schur algorithm for Toeplitz covariances without approximation. Simulated studies validate that AIUQ significantly improves estimation accuracy and enables model selection with automated analysis. The utility of AIUQ is also demonstrated by three distinct sets of experiments: first in an isotropic Newtonian fluid, pushing limits of optically dense systems compared to multiple particle tracking; next in a system undergoing a sol-gel transition, automating the determination of gelling points and critical exponent; and lastly, in discerning anisotropic diffusive behavior of colloids in a liquid crystal. These outcomes collectively underscore AIUQ's versatility to capture system dynamics in an efficient and automated manner.
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Bidirectional typing is a discipline in which the typing judgment is decomposed explicitly into inference and checking modes, allowing to control the flow of type information in typing rules and to specify algorithmically how they should be used. Bidirectional typing has been fruitfully studied and bidirectional systems have been developed for many type theories. However, the formal development of bidirectional typing has until now been kept confined to specific theories, with general guidelines remaining informal. In this work, we give a generic account of bidirectional typing for a general class of dependent type theories. This is done by first giving a general definition of type theories (or equivalently, a logical framework), for which we define declarative and bidirectional type systems. We then show, in a theory-independent fashion, that the two systems are equivalent. This equivalence is then explored to establish the decidability of typing for weak normalizing theories, yielding a generic type-checking algorithm that has been implemented in a prototype and used in practice with many theories.
An important strategy for identifying principal causal effects, which are often used in settings with noncompliance, is to invoke the principal ignorability (PI) assumption. As PI is untestable, it is important to gauge how sensitive effect estimates are to its violation. We focus on this task for the common one-sided noncompliance setting where there are two principal strata, compliers and noncompliers. Under PI, compliers and noncompliers share the same outcome-mean-given-covariates function under the control condition. For sensitivity analysis, we allow this function to differ between compliers and noncompliers in several ways, indexed by an odds ratio, a generalized odds ratio, a mean ratio, or a standardized mean difference sensitivity parameter. We tailor sensitivity analysis techniques (with any sensitivity parameter choice) to several types of PI-based main analysis methods, including outcome regression, influence function (IF) based and weighting methods. We illustrate the proposed sensitivity analyses using several outcome types from the JOBS II study. This application estimates nuisance functions parametrically -- for simplicity and accessibility. In addition, we establish rate conditions on nonparametric nuisance estimation for IF-based estimators to be asymptotically normal -- with a view to inform nonparametric inference.
If the Stokes equations are properly discretized, it is known that the Schur complement matrix is spectrally equivalent to the identity matrix. Moreover, in the case of simple geometries, it is often observed that most of its eigenvalues are equal to one. These facts form the basis for the famous Uzawa algorithm. Despite recent progress in developing efficient iterative methods for solving the Stokes problem, the Uzawa algorithm remains popular in science and engineering, especially when accelerated by Krylov subspace methods. However, in complex geometries, the Schur complement matrix can become severely ill-conditioned, having a significant portion of non-unit eigenvalues. This makes the established Uzawa preconditioner inefficient. To explain this behaviour, we examine the Pressure Schur Complement formulation for the staggered finite-difference discretization of the Stokes equations. Firstly, we conjecture that the no-slip boundary conditions are the reason for non-unit eigenvalues of the Schur complement matrix. Secondly, we demonstrate that its condition number increases with increasing the surface-to-volume ratio of the flow domain. As an alternative to the Uzawa preconditioner, we propose using the diffusive SIMPLE preconditioner for geometries with a large surface-to-volume ratio. We show that the latter is much more fast and robust for such geometries. Furthermore, we show that the usage of the SIMPLE preconditioner leads to more accurate practical computation of the permeability of tight porous media. Keywords: Stokes problem, tight geometries, computing permeability, preconditioned Krylov subspace methods
Cosine similarity is an established similarity metric for computing associations on vectors, and it is commonly used to identify related samples from biological perturbational data. The distribution of cosine similarity changes with the covariance of the data, and this in turn affects the statistical power to identify related signals. The relationship between the mean and covariance of the distribution of the data and the distribution of cosine similarity is poorly understood. In this work, we derive the asymptotic moments of cosine similarity as a function of the data and identify the criteria of the data covariance matrix that minimize the variance of cosine similarity. We find that the variance of cosine similarity is minimized when the eigenvalues of the covariance matrix are equal for centered data. One immediate application of this work is characterizing the null distribution of cosine similarity over a dataset with non-zero covariance structure. Furthermore, this result can be used to optimize over a set of transformations or representations on a dataset to maximize power, recall, or other discriminative metrics, with direct application to noisy biological data. While we consider the specific biological domain of perturbational data analysis, our result has potential application for any use of cosine similarity or Pearson's correlation on data with covariance structure.
Symmetry is a cornerstone of much of mathematics, and many probability distributions possess symmetries characterized by their invariance to a collection of group actions. Thus, many mathematical and statistical methods rely on such symmetry holding and ostensibly fail if symmetry is broken. This work considers under what conditions a sequence of probability measures asymptotically gains such symmetry or invariance to a collection of group actions. Considering the many symmetries of the Gaussian distribution, this work effectively proposes a non-parametric type of central limit theorem. That is, a Lipschitz function of a high dimensional random vector will be asymptotically invariant to the actions of certain compact topological groups. Applications of this include a partial law of the iterated logarithm for uniformly random points in an $\ell_p^n$-ball and an asymptotic equivalence between classical parametric statistical tests and their randomization counterparts even when invariance assumptions are violated.
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 Sobol' indices. The totality of the sensitivity analysis framework provides an efficient and intuitive way to analyze the behavior of complex systems containing interactions and dependencies.
Robust generalization is a major challenge in deep learning, particularly when the number of trainable parameters is very large. In general, it is very difficult to know if the network has memorized a particular set of examples or understood the underlying rule (or both). Motivated by this challenge, we study an interpretable model where generalizing representations are understood analytically, and are easily distinguishable from the memorizing ones. Namely, we consider two-layer neural networks trained on modular arithmetic tasks where ($\xi \cdot 100\%$) of labels are corrupted (\emph{i.e.} some results of the modular operations in the training set are incorrect). We show that (i) it is possible for the network to memorize the corrupted labels \emph{and} achieve $100\%$ generalization at the same time; (ii) the memorizing neurons can be identified and pruned, lowering the accuracy on corrupted data and improving the accuracy on uncorrupted data; (iii) regularization methods such as weight decay, dropout and BatchNorm force the network to ignore the corrupted data during optimization, and achieve $100\%$ accuracy on the uncorrupted dataset; and (iv) the effect of these regularization methods is (``mechanistically'') interpretable: weight decay and dropout force all the neurons to learn generalizing representations, while BatchNorm de-amplifies the output of memorizing neurons and amplifies the output of the generalizing ones. Finally, we show that in the presence of regularization, the training dynamics involves two consecutive stages: first, the network undergoes the \emph{grokking} dynamics reaching high train \emph{and} test accuracy; second, it unlearns the memorizing representations, where train accuracy suddenly jumps from $100\%$ to $100 (1-\xi)\%$.
Distributed quantum computing is a promising computational paradigm for performing computations that are beyond the reach of individual quantum devices. Privacy in distributed quantum computing is critical for maintaining confidentiality and protecting the data in the presence of untrusted computing nodes. In this work, we introduce novel blind quantum machine learning protocols based on the quantum bipartite correlator algorithm. Our protocols have reduced communication overhead while preserving the privacy of data from untrusted parties. We introduce robust algorithm-specific privacy-preserving mechanisms with low computational overhead that do not require complex cryptographic techniques. We then validate the effectiveness of the proposed protocols through complexity and privacy analysis. Our findings pave the way for advancements in distributed quantum computing, opening up new possibilities for privacy-aware machine learning applications in the era of quantum technologies.
In this paper the interpolating rational functions introduced by Floater and Hormann are generalized leading to a whole new family of rational functions depending on $\gamma$, an additional positive integer parameter. For $\gamma = 1$, the original Floater--Hormann interpolants are obtained. When $\gamma>1$ we prove that the new rational functions share a lot of the nice properties of the original Floater--Hormann functions. Indeed, for any configuration of nodes in a compact interval, they have no real poles, interpolate the given data, preserve the polynomials up to a certain fixed degree, and have a barycentric-type representation. Moreover, we estimate the associated Lebesgue constants in terms of the minimum ($h^*$) and maximum ($h$) distance between two consecutive nodes. It turns out that, in contrast to the original Floater-Hormann interpolants, for all $\gamma > 1$ we get uniformly bounded Lebesgue constants in the case of equidistant and quasi-equidistant nodes configurations (i.e., when $h\sim h^*$). For such configurations, as the number of nodes tends to infinity, we prove that the new interpolants ($\gamma>1$) uniformly converge to the interpolated function $f$, for any continuous function $f$ and all $\gamma>1$. The same is not ensured by the original FH interpolants ($\gamma=1$). Moreover, we provide uniform and pointwise estimates of the approximation error for functions having different degrees of smoothness. Numerical experiments illustrate the theoretical results and show a better error profile for less smooth functions compared to the original Floater-Hormann interpolants.
Heteroskedasticity testing in nonparametric regression is a classic statistical problem with important practical applications, yet fundamental limits are unknown. Adopting a minimax perspective, this article considers the testing problem in the context of an $\alpha$-H\"{o}lder mean and a $\beta$-H\"{o}lder variance function. For $\alpha > 0$ and $\beta \in (0, \frac{1}{2})$, the sharp minimax separation rate $n^{-4\alpha} + n^{-\frac{4\beta}{4\beta+1}} + n^{-2\beta}$ is established. To achieve the minimax separation rate, a kernel-based statistic using first-order squared differences is developed. Notably, the statistic estimates a proxy rather than a natural quadratic functional (the squared distance between the variance function and its best $L^2$ approximation by a constant) suggested in previous work. The setting where no smoothness is assumed on the variance function is also studied; the variance profile across the design points can be arbitrary. Despite the lack of structure, consistent testing turns out to still be possible by using the Gaussian character of the noise, and the minimax rate is shown to be $n^{-4\alpha} + n^{-1/2}$. Exploiting noise information happens to be a fundamental necessity as consistent testing is impossible if nothing more than zero mean and unit variance is known about the noise distribution. Furthermore, in the setting where $V$ is $\beta$-H\"{o}lder but heteroskedasticity is measured only with respect to the design points, the minimax separation rate is shown to be $n^{-4\alpha} + n^{-\left(\frac{1}{2} \vee \frac{4\beta}{4\beta+1}\right)}$ when the noise is Gaussian and $n^{-4\alpha} + n^{-\frac{4\beta}{4\beta+1}} + n^{-2\beta}$ when the noise distribution is unknown.
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