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Data uncertainties, such as sensor noise, occlusions or limitations in the acquisition method can introduce irreducible ambiguities in images, which result in varying, yet plausible, semantic hypotheses. In Machine Learning, this ambiguity is commonly referred to as aleatoric uncertainty. In image segmentation, latent density models can be utilized to address this problem. The most popular approach is the Probabilistic U-Net (PU-Net), which uses latent Normal densities to optimize the conditional data log-likelihood Evidence Lower Bound. In this work, we demonstrate that the PU-Net latent space is severely sparse and heavily under-utilized. To address this, we introduce mutual information maximization and entropy-regularized Sinkhorn Divergence in the latent space to promote homogeneity across all latent dimensions, effectively improving gradient-descent updates and latent space informativeness. Our results show that by applying this on public datasets of various clinical segmentation problems, our proposed methodology receives up to 11% performance gains compared against preceding latent variable models for probabilistic segmentation on the Hungarian-Matched Intersection over Union. The results indicate that encouraging a homogeneous latent space significantly improves latent density modeling for medical image segmentation.

Unconstrained optimization problems are typically solved using iterative methods, which often depend on line search techniques to determine optimal step lengths in each iteration. This paper introduces a novel line search approach. Traditional line search methods, aimed at determining optimal step lengths, often discard valuable data from the search process and focus on refining step length intervals. This paper proposes a more efficient method using Bayesian optimization, which utilizes all available data points, i.e., function values and gradients, to guide the search towards a potential global minimum. This new approach more effectively explores the search space, leading to better solution quality. It is also easy to implement and integrate into existing frameworks. Tested on the challenging CUTEst test set, it demonstrates superior performance compared to existing state-of-the-art methods, solving more problems to optimality with equivalent resource usage.

Active learning optimizes the exploration of large parameter spaces by strategically selecting which experiments or simulations to conduct, thus reducing resource consumption and potentially accelerating scientific discovery. A key component of this approach is a probabilistic surrogate model, typically a Gaussian Process (GP), which approximates an unknown functional relationship between control parameters and a target property. However, conventional GPs often struggle when applied to systems with discontinuities and non-stationarities, prompting the exploration of alternative models. This limitation becomes particularly relevant in physical science problems, which are often characterized by abrupt transitions between different system states and rapid changes in physical property behavior. Fully Bayesian Neural Networks (FBNNs) serve as a promising substitute, treating all neural network weights probabilistically and leveraging advanced Markov Chain Monte Carlo techniques for direct sampling from the posterior distribution. This approach enables FBNNs to provide reliable predictive distributions, crucial for making informed decisions under uncertainty in the active learning setting. Although traditionally considered too computationally expensive for 'big data' applications, many physical sciences problems involve small amounts of data in relatively low-dimensional parameter spaces. Here, we assess the suitability and performance of FBNNs with the No-U-Turn Sampler for active learning tasks in the 'small data' regime, highlighting their potential to enhance predictive accuracy and reliability on test functions relevant to problems in physical sciences.

Stable partitioned techniques for simulating unsteady fluid-structure interaction (FSI) are known to be computationally expensive when high added-mass is involved. Multiple coupling strategies have been developed to accelerate these simulations, but often use predictors in the form of simple finite-difference extrapolations. In this work, we propose a non-intrusive data-driven predictor that couples reduced-order models of both the solid and fluid subproblems, providing an initial guess for the nonlinear problem of the next time step calculation. Each reduced order model is composed of a nonlinear encoder-regressor-decoder architecture and is equipped with an adaptive update strategy that adds robustness for extrapolation. In doing so, the proposed methodology leverages physics-based insights from high-fidelity solvers, thus establishing a physics-aware machine learning predictor. Using three strongly coupled FSI examples, this study demonstrates the improved convergence obtained with the new predictor and the overall computational speedup realized compared to classical approaches.

We propose an empirically stable and asymptotically efficient covariate-balancing approach to the problem of estimating survival causal effects in data with conditionally-independent censoring. This addresses a challenge often encountered in state-of-the-art nonparametric methods: the use of inverses of small estimated probabilities and the resulting amplification of estimation error. We validate our theoretical results in experiments on synthetic and semi-synthetic data.

After coarse-graining a complex system, the dynamics of its macro-state may exhibit more pronounced causal effects than those of its micro-state. This phenomenon, known as causal emergence, is quantified by the indicator of effective information. However, two challenges confront this theory: the absence of well-developed frameworks in continuous stochastic dynamical systems and the reliance on coarse-graining methodologies. In this study, we introduce an exact theoretic framework for causal emergence within linear stochastic iteration systems featuring continuous state spaces and Gaussian noise. Building upon this foundation, we derive an analytical expression for effective information across general dynamics and identify optimal linear coarse-graining strategies that maximize the degree of causal emergence when the dimension averaged uncertainty eliminated by coarse-graining has an upper bound. Our investigation reveals that the maximal causal emergence and the optimal coarse-graining methods are primarily determined by the principal eigenvalues and eigenvectors of the dynamic system's parameter matrix, with the latter not being unique. To validate our propositions, we apply our analytical models to three simplified physical systems, comparing the outcomes with numerical simulations, and consistently achieve congruent results.

We introduce an algorithm that simplifies the construction of efficient estimators, making them accessible to a broader audience. 'Dimple' takes as input computer code representing a parameter of interest and outputs an efficient estimator. Unlike standard approaches, it does not require users to derive a functional derivative known as the efficient influence function. Dimple avoids this task by applying automatic differentiation to the statistical functional of interest. Doing so requires expressing this functional as a composition of primitives satisfying a novel differentiability condition. Dimple also uses this composition to determine the nuisances it must estimate. In software, primitives can be implemented independently of one another and reused across different estimation problems. We provide a proof-of-concept Python implementation and showcase through examples how it allows users to go from parameter specification to efficient estimation with just a few lines of code.

In a Stackelberg congestion game (SCG), a leader aims to maximize their own gain by anticipating and manipulating the equilibrium state at which the followers settle by playing a congestion game. Often formulated as bilevel programs, large-scale SCGs are well known for their intractability and complexity. Here, we attempt to tackle this computational challenge by marrying traditional methodologies with the latest differentiable programming techniques in machine learning. The core idea centers on replacing the lower-level equilibrium problem with a smooth evolution trajectory defined by the imitative logit dynamic (ILD), which we prove converges to the equilibrium of the congestion game under mild conditions. Building upon this theoretical foundation, we propose two new local search algorithms for SCGs. The first is a gradient descent algorithm that obtains the derivatives by unrolling ILD via differentiable programming. Thanks to the smoothness of ILD, the algorithm promises both efficiency and scalability. The second algorithm adds a heuristic twist by cutting short the followers' evolution trajectory. Behaviorally, this means that, instead of anticipating the followers' best response at equilibrium, the leader seeks to approximate that response by only looking ahead a limited number of steps. Our numerical experiments are carried out over various instances of classic SCG applications, ranging from toy benchmarks to large-scale real-world examples. The results show the proposed algorithms are reliable and scalable local solvers that deliver high-quality solutions with greater regularity and significantly less computational effort compared to the many incumbents included in our study.

We propose an efficient semi-Lagrangian characteristic mapping method for solving the one+one-dimensional Vlasov-Poisson equations with high precision on a coarse grid. The flow map is evolved numerically and exponential resolution in linear time is obtained. Global third-order convergence in space and time is shown and conservation properties are assessed. For benchmarking, we consider linear and nonlinear Landau damping and the two-stream instability. We compare the results with a Fourier pseudo-spectral method. The extreme fine-scale resolution features are illustrated showing the method's capabilities to efficiently treat filamentation in fusion plasma simulations.

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.