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Integrated computational materials engineering (ICME) has significantly enhanced the systemic analysis of the relationship between microstructure and material properties, paving the way for the development of high-performance materials. However, analyzing microstructure-sensitive material behavior remains challenging due to the scarcity of three-dimensional (3D) microstructure datasets. Moreover, this challenge is amplified if the microstructure is anisotropic, as this results in anisotropic material properties as well. In this paper, we present a framework for reconstruction of anisotropic microstructures solely based on two-dimensional (2D) micrographs using conditional diffusion-based generative models (DGMs). The proposed framework involves spatial connection of multiple 2D conditional DGMs, each trained to generate 2D microstructure samples for three different orthogonal planes. The connected multiple reverse diffusion processes then enable effective modeling of a Markov chain for transforming noise into a 3D microstructure sample. Furthermore, a modified harmonized sampling is employed to enhance the sample quality while preserving the spatial connection between the slices of anisotropic microstructure samples in 3D space. To validate the proposed framework, the 2D-to-3D reconstructed anisotropic microstructure samples are evaluated in terms of both the spatial correlation function and the physical material behavior. The results demonstrate that the framework is capable of reproducing not only the statistical distribution of material phases but also the material properties in 3D space. This highlights the potential application of the proposed 2D-to-3D reconstruction framework in establishing microstructure-property linkages, which could aid high-throughput material design for future studies

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Partial differential equations (PDEs) have become an essential tool for modeling complex physical systems. Such equations are typically solved numerically via mesh-based methods, such as finite element methods, with solutions over the spatial domain. However, obtaining these solutions are often prohibitively costly, limiting the feasibility of exploring parameters in PDEs. In this paper, we propose an efficient emulator that simultaneously predicts the solutions over the spatial domain, with theoretical justification of its uncertainty quantification. The novelty of the proposed method lies in the incorporation of the mesh node coordinates into the statistical model. In particular, the proposed method segments the mesh nodes into multiple clusters via a Dirichlet process prior and fits Gaussian process models with the same hyperparameters in each of them. Most importantly, by revealing the underlying clustering structures, the proposed method can provide valuable insights into qualitative features of the resulting dynamics that can be used to guide further investigations. Real examples are demonstrated to show that our proposed method has smaller prediction errors than its main competitors, with competitive computation time, and identifies interesting clusters of mesh nodes that possess physical significance, such as satisfying boundary conditions. An R package for the proposed methodology is provided in an open repository.

Neural operators (NO) are discretization invariant deep learning methods with functional output and can approximate any continuous operator. NO have demonstrated the superiority of solving partial differential equations (PDEs) over other deep learning methods. However, the spatial domain of its input function needs to be identical to its output, which limits its applicability. For instance, the widely used Fourier neural operator (FNO) fails to approximate the operator that maps the boundary condition to the PDE solution. To address this issue, we propose a novel framework called resolution-invariant deep operator (RDO) that decouples the spatial domain of the input and output. RDO is motivated by the Deep operator network (DeepONet) and it does not require retraining the network when the input/output is changed compared with DeepONet. RDO takes functional input and its output is also functional so that it keeps the resolution invariant property of NO. It can also resolve PDEs with complex geometries whereas NO fail. Various numerical experiments demonstrate the advantage of our method over DeepONet and FNO.

Stochastic gradient descent with momentum (SGDM) has been widely used in many machine learning and statistical applications. Despite the observed empirical benefits of SGDM over traditional SGD, the theoretical understanding of the role of momentum for different learning rates in the optimization process remains widely open. We analyze the finite-sample convergence rate of SGDM under the strongly convex settings and show that, with a large batch size, the mini-batch SGDM converges faster than the mini-batch SGD to a neighborhood of the optimal value. Additionally, our findings, supported by theoretical analysis and numerical experiments, indicate that SGDM permits broader choices of learning rates. Furthermore, we analyze the Polyak-averaging version of the SGDM estimator, establish its asymptotic normality, and justify its asymptotic equivalence to the averaged SGD. The asymptotic distribution of the averaged SGDM enables uncertainty quantification of the algorithm output and statistical inference of the model parameters.

SDRDPy is a desktop application that allows experts an intuitive graphic and tabular representation of the knowledge extracted by any supervised descriptive rule discovery algorithm. The application is able to provide an analysis of the data showing the relevant information of the data set and the relationship between the rules, data and the quality measures associated for each rule regardless of the tool where algorithm has been executed. All of the information is presented in a user-friendly application in order to facilitate expert analysis and also the exportation of reports in different formats.

It is well-known that decision-making problems from stochastic control can be formulated by means of forward-backward stochastic differential equation (FBSDE). Recently, the authors of Ji et al. 2022 proposed an efficient deep learning-based algorithm which was based on the stochastic maximum principle (SMP). In this paper, we provide a convergence result for this deep SMP-BSDE algorithm and compare its performance with other existing methods. In particular, by adopting a similar strategy as in Han and Long 2020, we derive a posteriori error estimate, and show that the total approximation error can be bounded by the value of the loss functional and the discretization error. We present numerical examples for high-dimensional stochastic control problems, both in case of drift- and diffusion control, which showcase superior performance compared to existing algorithms.

In statistical inference, retrodiction is the act of inferring potential causes in the past based on knowledge of the effects in the present and the dynamics leading to the present. Retrodiction is applicable even when the dynamics is not reversible, and it agrees with the reverse dynamics when it exists, so that retrodiction may be viewed as an extension of inversion, i.e., time-reversal. Recently, an axiomatic definition of retrodiction has been made in a way that is applicable to both classical and quantum probability using ideas from category theory. Almost simultaneously, a framework for information flow in in terms of semicartesian categories has been proposed in the setting of categorical probability theory. Here, we formulate a general definition of retrodiction to add to the information flow axioms in semicartesian categories, thus providing an abstract framework for retrodiction beyond classical and quantum probability theory. More precisely, we extend Bayesian inference, and more generally Jeffrey's probability kinematics, to arbitrary semicartesian categories.

Time series and extreme value analyses are two statistical approaches usually applied to study hydrological data. Classical techniques, such as ARIMA models (in the case of mean flow predictions), and parametric generalised extreme value (GEV) fits and nonparametric extreme value methods (in the case of extreme value theory) have been usually employed in this context. In this paper, nonparametric functional data methods are used to perform mean monthly flow predictions and extreme value analysis, which are important for flood risk management. These are powerful tools that take advantage of both, the functional nature of the data under consideration and the flexibility of nonparametric methods, providing more reliable results. Therefore, they can be useful to prevent damage caused by floods and to reduce the likelihood and/or the impact of floods in a specific location. The nonparametric functional approaches are applied to flow samples of two rivers in the U.S. In this way, monthly mean flow is predicted and flow quantiles in the extreme value framework are estimated using the proposed methods. Results show that the nonparametric functional techniques work satisfactorily, generally outperforming the behaviour of classical parametric and nonparametric estimators in both settings.

In this work we demonstrate that SVD-based model reduction techniques known for ordinary differential equations, such as the proper orthogonal decomposition, can be extended to stochastic differential equations in order to reduce the computational cost arising from both the high dimension of the considered stochastic system and the large number of independent Monte Carlo runs. We also extend the proper symplectic decomposition method to stochastic Hamiltonian systems, both with and without external forcing, and argue that preserving the underlying symplectic or variational structures results in more accurate and stable solutions that conserve energy better than when the non-geometric approach is used. We validate our proposed techniques with numerical experiments for a semi-discretization of the stochastic nonlinear Schr\"odinger equation and the Kubo oscillator.

We consider a general multivariate model where univariate marginal distributions are known up to a parameter vector and we are interested in estimating that parameter vector without specifying the joint distribution, except for the marginals. If we assume independence between the marginals and maximize the resulting quasi-likelihood, we obtain a consistent but inefficient QMLE estimator. If we assume a parametric copula (other than independence) we obtain a full MLE, which is efficient but only under a correct copula specification and may be biased if the copula is misspecified. Instead we propose a sieve MLE estimator (SMLE) which improves over QMLE but does not have the drawbacks of full MLE. We model the unknown part of the joint distribution using the Bernstein-Kantorovich polynomial copula and assess the resulting improvement over QMLE and over misspecified FMLE in terms of relative efficiency and robustness. We derive the asymptotic distribution of the new estimator and show that it reaches the relevant semiparametric efficiency bound. Simulations suggest that the sieve MLE can be almost as efficient as FMLE relative to QMLE provided there is enough dependence between the marginals. We demonstrate practical value of the new estimator with several applications. First, we apply SMLE in an insurance context where we build a flexible semi-parametric claim loss model for a scenario where one of the variables is censored. As in simulations, the use of SMLE leads to tighter parameter estimates. Next, we consider financial risk management examples and show how the use of SMLE leads to superior Value-at-Risk predictions. The paper comes with an online archive which contains all codes and datasets.

Graph representation learning for hypergraphs can be used to extract patterns among higher-order interactions that are critically important in many real world problems. Current approaches designed for hypergraphs, however, are unable to handle different types of hypergraphs and are typically not generic for various learning tasks. Indeed, models that can predict variable-sized heterogeneous hyperedges have not been available. Here we develop a new self-attention based graph neural network called Hyper-SAGNN applicable to homogeneous and heterogeneous hypergraphs with variable hyperedge sizes. We perform extensive evaluations on multiple datasets, including four benchmark network datasets and two single-cell Hi-C datasets in genomics. We demonstrate that Hyper-SAGNN significantly outperforms the state-of-the-art methods on traditional tasks while also achieving great performance on a new task called outsider identification. Hyper-SAGNN will be useful for graph representation learning to uncover complex higher-order interactions in different applications.

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