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Learning to represent and simulate the dynamics of physical systems is a crucial yet challenging task. Existing equivariant Graph Neural Network (GNN) based methods have encapsulated the symmetry of physics, \emph{e.g.}, translations, rotations, etc, leading to better generalization ability. Nevertheless, their frame-to-frame formulation of the task overlooks the non-Markov property mainly incurred by unobserved dynamics in the environment. In this paper, we reformulate dynamics simulation as a spatio-temporal prediction task, by employing the trajectory in the past period to recover the Non-Markovian interactions. We propose Equivariant Spatio-Temporal Attentive Graph Networks (ESTAG), an equivariant version of spatio-temporal GNNs, to fulfill our purpose. At its core, we design a novel Equivariant Discrete Fourier Transform (EDFT) to extract periodic patterns from the history frames, and then construct an Equivariant Spatial Module (ESM) to accomplish spatial message passing, and an Equivariant Temporal Module (ETM) with the forward attention and equivariant pooling mechanisms to aggregate temporal message. We evaluate our model on three real datasets corresponding to the molecular-, protein- and macro-level. Experimental results verify the effectiveness of ESTAG compared to typical spatio-temporal GNNs and equivariant GNNs.

Nonnegative Matrix Factorization (NMF) is the problem of approximating a given nonnegative matrix M through the conic combination of two nonnegative low-rank matrices W and H. Traditionally NMF is tackled by optimizing a specific objective function evaluating the quality of the approximation. This assessment is often done based on the Frobenius norm. In this study, we argue that the Frobenius norm as the "point-to-point" distance may not always be appropriate. Due to the nonnegative combination resulting in a polyhedral cone, this conic perspective of NMF may not naturally align with conventional point-to-point distance measures. Hence, a ray-to-ray chordal distance is proposed as an alternative way of measuring the discrepancy between M and WH. This measure is related to the Euclidean distance on the unit sphere, motivating us to employ nonsmooth manifold optimization approaches. We apply Riemannian optimization technique to solve chordal-NMF by casting it on a manifold. Unlike existing works on Riemannian optimization that require the manifold to be smooth, the nonnegativity in chordal-NMF is a non-differentiable manifold. We propose a Riemannian Multiplicative Update (RMU) that preserves the convergence properties of Riemannian gradient descent without breaking the smoothness condition on the manifold. We showcase the effectiveness of the Chordal-NMF on synthetic datasets as well as real-world multispectral images.

Finite Difference methods (FD) are one of the oldest and simplest methods for solving partial differential equations (PDE). Block Finite Difference methods (BFD) are FD methods in which the domain is divided into blocks, or cells, containing two or more grid points, with a different scheme used for each grid point, unlike the standard FD method. It was shown in recent works that BFD schemes might be one to three orders more accurate than their truncation errors. Due to these schemes' ability to inhibit the accumulation of truncation errors, these methods were called Error Inhibiting Schemes (EIS). This manuscript shows that our BFD schemes can be viewed as a particular type of Discontinuous Galerkin (DG) method. Then, we prove the BFD scheme's stability using the standard DG procedure while using a Fourier-like analysis to establish its optimal convergence rate. We present numerical examples in one and two dimensions to demonstrate the efficacy of these schemes.

This study presents an integrated approach for advancing functional Near-Infrared Spectroscopy (fNIRS) neuroimaging through the synthesis of data and application of machine learning models. By addressing the scarcity of high-quality neuroimaging datasets, this work harnesses Monte Carlo simulations and parametric head models to generate a comprehensive synthetic dataset, reflecting a wide spectrum of conditions. We developed a containerized environment employing Docker and Xarray for standardized and reproducible data analysis, facilitating meaningful comparisons across different signal processing modalities. Additionally, a cloud-based infrastructure is established for scalable data generation and processing, enhancing the accessibility and quality of neuroimaging data. The combination of synthetic data generation with machine learning techniques holds promise for improving the accuracy, efficiency, and applicability of fNIRS tomography, potentially revolutionizing diagnostics and treatment strategies for neurological conditions. The methodologies and infrastructure developed herein set new standards in data simulation and analysis, paving the way for future research in neuroimaging and the broader biomedical engineering field.

In recent years, the researches about solving partial differential equations (PDEs) based on artificial neural network have attracted considerable attention. In these researches, the neural network models are usually designed depend on human experience or trial and error. Despite the emergence of several model searching methods, these methods primarily concentrate on optimizing the hyperparameters of fully connected neural network model based on the framework of physics-informed neural networks (PINNs), and the corresponding search spaces are relatively restricted, thereby limiting the exploration of superior models. This article proposes an evolutionary computation method aimed at discovering the PINNs model with higher approximation accuracy and faster convergence rate. In addition to searching the numbers of layers and neurons per hidden layer, this method concurrently explores the optimal shortcut connections between the layers and the novel parametric activation functions expressed by the binary trees. In evolution, the strategy about dynamic population size and training epochs (DPSTE) is adopted, which significantly increases the number of models to be explored and facilitates the discovery of models with fast convergence rate. In experiments, the performance of different models that are searched through Bayesian optimization, random search and evolution is compared in solving Klein-Gordon, Burgers, and Lam\'e equations. The experimental results affirm that the models discovered by the proposed evolutionary computation method generally exhibit superior approximation accuracy and convergence rate, and these models also show commendable generalization performance with respect to the source term, initial and boundary conditions, equation coefficient and computational domain. The corresponding code is available at //github.com/MathBon/Discover-PINNs-Model.

We model a Markov decision process, parametrized by an unknown parameter, and study the asymptotic behavior of a sampling-based algorithm, called Thompson sampling. The standard definition of regret is not always suitable to evaluate a policy, especially when the underlying chain structure is general. We show that the standard (expected) regret can grow (super-)linearly and fails to capture the notion of learning in realistic settings with non-trivial state evolution. By decomposing the standard (expected) regret, we develop a new metric, called the expected residual regret, which forgets the immutable consequences of past actions. Instead, it measures regret against the optimal reward moving forward from the current period. We show that the expected residual regret of the Thompson sampling algorithm is upper bounded by a term which converges exponentially fast to 0. We present conditions under which the posterior sampling error of Thompson sampling converges to 0 almost surely. We then introduce the probabilistic version of the expected residual regret and present conditions under which it converges to 0 almost surely. Thus, we provide a viable concept of learning for sampling algorithms which will serve useful in broader settings than had been considered previously.

Traditionally, classical numerical schemes have been employed to solve partial differential equations (PDEs) using computational methods. Recently, neural network-based methods have emerged. Despite these advancements, neural network-based methods, such as physics-informed neural networks (PINNs) and neural operators, exhibit deficiencies in robustness and generalization. To address these issues, numerous studies have integrated classical numerical frameworks with machine learning techniques, incorporating neural networks into parts of traditional numerical methods. In this study, we focus on hyperbolic conservation laws by replacing traditional numerical fluxes with neural operators. To this end, we developed loss functions inspired by established numerical schemes related to conservation laws and approximated numerical fluxes using Fourier neural operators (FNOs). Our experiments demonstrated that our approach combines the strengths of both traditional numerical schemes and FNOs, outperforming standard FNO methods in several respects. For instance, we demonstrate that our method is robust, has resolution invariance, and is feasible as a data-driven method. In particular, our method can make continuous predictions over time and exhibits superior generalization capabilities with out-of-distribution (OOD) samples, which are challenges that existing neural operator methods encounter.

We propose the characteristic generator, a novel one-step generative model that combines the efficiency of sampling in Generative Adversarial Networks (GANs) with the stable performance of flow-based models. Our model is driven by characteristics, along which the probability density transport can be described by ordinary differential equations (ODEs). Specifically, We estimate the velocity field through nonparametric regression and utilize Euler method to solve the probability flow ODE, generating a series of discrete approximations to the characteristics. We then use a deep neural network to fit these characteristics, ensuring a one-step mapping that effectively pushes the prior distribution towards the target distribution. In the theoretical aspect, we analyze the errors in velocity matching, Euler discretization, and characteristic fitting to establish a non-asymptotic convergence rate for the characteristic generator in 2-Wasserstein distance. To the best of our knowledge, this is the first thorough analysis for simulation-free one step generative models. Additionally, our analysis refines the error analysis of flow-based generative models in prior works. We apply our method on both synthetic and real datasets, and the results demonstrate that the characteristic generator achieves high generation quality with just a single evaluation of neural network.

This study focuses on the analysis of signals containing multiple components with crossover instantaneous frequencies (IF). This problem was initially solved with the chirplet transform (CT). Also, it can be sharpened by adding the synchrosqueezing step, which is called the synchrosqueezed chirplet transform (SCT). However, we found that the SCT goes wrong with the high chirp modulation signal due to the wrong estimation of the IF. In this paper, we present the improvement of the post-transformation of the CT. The main goal of this paper is to amend the estimation introduced in the SCT and carry out the high-order synchrosqueezed chirplet transform. The proposed method reduces the wrong estimation when facing a stronger variety of chirp-modulated multi-component signals. The theoretical analysis of the new reassignment ingredient is provided. Numerical experiments on some synthetic signals are presented to verify the effectiveness of the proposed high-order SCT.

We provide in this work an algorithm for approximating a very broad class of symmetric Toeplitz matrices to machine precision in $\mathcal{O}(n \log n)$ time with applications to fitting time series models. In particular, for a symmetric Toeplitz matrix $\mathbf{\Sigma}$ with values $\mathbf{\Sigma}_{j,k} = h_{|j-k|} = \int_{-1/2}^{1/2} e^{2 \pi i |j-k| \omega} S(\omega) \mathrm{d} \omega$ where $S(\omega)$ is piecewise smooth, we give an approximation $\mathbf{\mathcal{F}} \mathbf{\Sigma} \mathbf{\mathcal{F}}^H \approx \mathbf{D} + \mathbf{U} \mathbf{V}^H$, where $\mathbf{\mathcal{F}}$ is the DFT matrix, $\mathbf{D}$ is diagonal, and the matrices $\mathbf{U}$ and $\mathbf{V}$ are in $\mathbb{C}^{n \times r}$ with $r \ll n$. Studying these matrices in the context of time series, we offer a theoretical explanation of this structure and connect it to existing spectral-domain approximation frameworks. We then give a complete discussion of the numerical method for assembling the approximation and demonstrate its efficiency for improving Whittle-type likelihood approximations, including dramatic examples where a correction of rank $r = 2$ to the standard Whittle approximation increases the accuracy from $3$ to $14$ digits for a matrix $\mathbf{\Sigma} \in \mathbb{R}^{10^5 \times 10^5}$. The method and analysis of this work applies well beyond time series analysis, providing an algorithm for extremely accurate direct solves with a wide variety of symmetric Toeplitz matrices. The analysis employed here largely depends on asymptotic expansions of oscillatory integrals, and also provides a new perspective on when existing spectral-domain approximation methods for Gaussian log-likelihoods can be particularly problematic.