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This system paper presents a software framework for the support of topological analysis pipelines in a distributed-memory model. While several recent papers introduced topology-based approaches for distributed-memory environments, these were reporting experiments obtained with tailored, mono-algorithm implementations. In contrast, we describe in this paper a general-purpose, generic framework for topological analysis pipelines, i.e. a sequence of topological algorithms interacting together, possibly on distinct numbers of processes. Specifically, we instantiated our framework with the MPI model, within the Topology ToolKit (TTK). While developing this framework, we faced several algorithmic and software engineering challenges, which we document in this paper. We provide a taxonomy for the distributed-memory topological algorithms supported by TTK, depending on their communication needs and provide examples of hybrid MPI+thread parallelizations. Detailed performance analyses show that parallel efficiencies range from $20\%$ to $80\%$ (depending on the algorithms), and that the MPI-specific preconditioning introduced by our framework induces a negligible computation time overhead. We illustrate the new distributed-memory capabilities of TTK with an example of advanced analysis pipeline, combining multiple algorithms, run on the largest publicly available dataset we have found (120 billion vertices) on a standard cluster with 64 nodes (for a total of 1,536 cores). Finally, we provide a roadmap for the completion of TTK's MPI extension, along with generic recommendations for each algorithm communication category.

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Modern time series forecasting methods, such as Transformer and its variants, have shown strong ability in sequential data modeling. To achieve high performance, they usually rely on redundant or unexplainable structures to model complex relations between variables and tune the parameters with large-scale data. Many real-world data mining tasks, however, lack sufficient variables for relation reasoning, and therefore these methods may not properly handle such forecasting problems. With insufficient data, time series appear to be affected by many exogenous variables, and thus, the modeling becomes unstable and unpredictable. To tackle this critical issue, in this paper, we develop a novel algorithmic framework for inferring the intrinsic latent factors implied by the observable time series. The inferred factors are used to form multiple independent and predictable signal components that enable not only sparse relation reasoning for long-term efficiency but also reconstructing the future temporal data for accurate prediction. To achieve this, we introduce three characteristics, i.e., predictability, sufficiency, and identifiability, and model these characteristics via the powerful deep latent dynamics models to infer the predictable signal components. Empirical results on multiple real datasets show the efficiency of our method for different kinds of time series forecasting. The statistical analysis validates the predictability of the learned latent factors.

We propose a robust transceiver design for a covert integrated sensing and communications (ISAC) system with imperfect channel state information (CSI). Considering both bounded and probabilistic CSI error models, we formulate worst-case and outage-constrained robust optimization problems of joint trasceiver beamforming and radar waveform design to balance the radar performance of multiple targets while ensuring communications performance and covertness of the system. The optimization problems are challenging due to the non-convexity arising from the semi-infinite constraints (SICs) and the coupled transceiver variables. In an effort to tackle the former difficulty, S-procedure and Bernstein-type inequality are introduced for converting the SICs into finite convex linear matrix inequalities (LMIs) and second-order cone constraints. A robust alternating optimization framework referred to alternating double-checking is developed for decoupling the transceiver design problem into feasibility-checking transmitter- and receiver-side subproblems, transforming the rank-one constraints into a set of LMIs, and verifying the feasibility of beamforming by invoking the matrix-lifting scheme. Numerical results are provided to demonstrate the effectiveness and robustness of the proposed algorithm in improving the performance of covert ISAC systems.

Most existing debiasing methods for multimodal models, including causal intervention and inference methods, utilize approximate heuristics to represent the biases, such as shallow features from early stages of training or unimodal features for multimodal tasks like VQA, etc., which may not be accurate. In this paper, we study bias arising from confounders in a causal graph for multimodal data and examine a novel approach that leverages causally-motivated information minimization to learn the confounder representations. Robust predictive features contain diverse information that helps a model generalize to out-of-distribution data. Hence, minimizing the information content of features obtained from a pretrained biased model helps learn the simplest predictive features that capture the underlying data distribution. We treat these features as confounder representations and use them via methods motivated by causal theory to remove bias from models. We find that the learned confounder representations indeed capture dataset biases, and the proposed debiasing methods improve out-of-distribution (OOD) performance on multiple multimodal datasets without sacrificing in-distribution performance. Additionally, we introduce a novel metric to quantify the sufficiency of spurious features in models' predictions that further demonstrates the effectiveness of our proposed methods. Our code is available at: //github.com/Vaidehi99/CausalInfoMin

Bayesian model comparison (BMC) offers a principled approach for assessing the relative merits of competing computational models and propagating uncertainty into model selection decisions. However, BMC is often intractable for the popular class of hierarchical models due to their high-dimensional nested parameter structure. To address this intractability, we propose a deep learning method for performing BMC on any set of hierarchical models which can be instantiated as probabilistic programs. Since our method enables amortized inference, it allows efficient re-estimation of posterior model probabilities and fast performance validation prior to any real-data application. In a series of extensive validation studies, we benchmark the performance of our method against the state-of-the-art bridge sampling method and demonstrate excellent amortized inference across all BMC settings. We then showcase our method by comparing four hierarchical evidence accumulation models that have previously been deemed intractable for BMC due to partly implicit likelihoods. Additionally, we demonstrate how transfer learning can be leveraged to enhance training efficiency. We provide reproducible code for all analyses and an open-source implementation of our method.

This work addresses the development of a physics-informed neural network (PINN) with a loss term derived from a discretized time-dependent reduced-order system. In this work, first, the governing equations are discretized using a finite difference scheme (whereas, any other discretization technique can be adopted), then projected on a reduced or latent space using the Proper Orthogonal Decomposition (POD)-Galerkin approach and next, the residual arising from discretized reduced order equation is considered as an additional loss penalty term alongside the data-driven loss term using different variants of deep learning method such as Artificial neural network (ANN), Long Short-Term Memory based neural network (LSTM). The LSTM neural network has been proven to be very effective for time-dependent problems in a purely data-driven environment. The current work demonstrates the LSTM network's potential over ANN networks in physics-informed neural networks (PINN) as well. The potential of using discretized governing equations instead of continuous form lies in the flexibility of input to the PINN. Different sizes of data ranging from small, medium to big datasets are used to assess the potential of discretized-physics-informed neural networks when there is very sparse or no data available. The proposed methods are applied to a pitch-plunge airfoil motion governed by rigid-body dynamics and a one-dimensional viscous Burgers' equation. The current work also demonstrates the prediction capability of various discretized-physics-informed neural networks outside the domain where the data is available or governing equation-based residuals are minimized.

In scenarios with limited available or high-quality data, training the function-to-function neural PDE solver in an unsupervised manner is essential. However, the efficiency and accuracy of existing methods are constrained by the properties of numerical algorithms, such as finite difference and pseudo-spectral methods, integrated during the training stage. These methods necessitate careful spatiotemporal discretization to achieve reasonable accuracy, leading to significant computational challenges and inaccurate simulations, particularly in cases with substantial spatiotemporal variations. To address these limitations, we propose the Monte Carlo Neural PDE Solver (MCNP Solver) for training unsupervised neural solvers via the PDEs' probabilistic representation, which regards macroscopic phenomena as ensembles of random particles. Compared to other unsupervised methods, MCNP Solver naturally inherits the advantages of the Monte Carlo method, which is robust against spatiotemporal variations and can tolerate coarse step size. In simulating the random walk of particles, we employ Heun's method for the convection process and calculate the expectation via the probability density function of neighbouring grid points during the diffusion process. These techniques enhance accuracy and circumvent the computational memory and time issues associated with Monte Carlo sampling, offering an improvement over traditional Monte Carlo methods. Our numerical experiments on convection-diffusion, Allen-Cahn, and Navier-Stokes equations demonstrate significant improvements in accuracy and efficiency compared to other unsupervised baselines. The source code will be publicly available at: //github.com/optray/MCNP.

We introduce a novel dynamic learning-rate scheduling scheme grounded in theory with the goal of simplifying the manual and time-consuming tuning of schedules in practice. Our approach is based on estimating the locally-optimal stepsize, guaranteeing maximal descent in the direction of the stochastic gradient of the current step. We first establish theoretical convergence bounds for our method within the context of smooth non-convex stochastic optimization, matching state-of-the-art bounds while only assuming knowledge of the smoothness parameter. We then present a practical implementation of our algorithm and conduct systematic experiments across diverse datasets and optimization algorithms, comparing our scheme with existing state-of-the-art learning-rate schedulers. Our findings indicate that our method needs minimal tuning when compared to existing approaches, removing the need for auxiliary manual schedules and warm-up phases and achieving comparable performance with drastically reduced parameter tuning.

This paper delves into a comprehensive analysis of fault-tolerant memory systems, focusing on recovery techniques modeled using Markov chains to address transient errors. The study revolves around the application of scrubbing methods in conjunction with Single Error Correction and Double Error Detection (SEC-DED) codes. It explores three primary models: 1) Exponentially distributed scrubbing, involving periodic checks of memory words within exponentially distributed time intervals; 2) Deterministic scrubbing, featuring regular, periodic word checks; and 3) Mixed scrubbing, which combines both probabilistic and deterministic scrubbing approaches. The research encompasses the estimation of reliability and Mean Time to Failure (MTTF) values for each model. Notably, the findings highlight the superior performance of mixed scrubbing over simpler scrubbing methods in terms of reliability and MTTF.

Geometric deep learning (GDL), which is based on neural network architectures that incorporate and process symmetry information, has emerged as a recent paradigm in artificial intelligence. GDL bears particular promise in molecular modeling applications, in which various molecular representations with different symmetry properties and levels of abstraction exist. This review provides a structured and harmonized overview of molecular GDL, highlighting its applications in drug discovery, chemical synthesis prediction, and quantum chemistry. Emphasis is placed on the relevance of the learned molecular features and their complementarity to well-established molecular descriptors. This review provides an overview of current challenges and opportunities, and presents a forecast of the future of GDL for molecular sciences.

This paper introduces an online model for object detection in videos designed to run in real-time on low-powered mobile and embedded devices. Our approach combines fast single-image object detection with convolutional long short term memory (LSTM) layers to create an interweaved recurrent-convolutional architecture. Additionally, we propose an efficient Bottleneck-LSTM layer that significantly reduces computational cost compared to regular LSTMs. Our network achieves temporal awareness by using Bottleneck-LSTMs to refine and propagate feature maps across frames. This approach is substantially faster than existing detection methods in video, outperforming the fastest single-frame models in model size and computational cost while attaining accuracy comparable to much more expensive single-frame models on the Imagenet VID 2015 dataset. Our model reaches a real-time inference speed of up to 15 FPS on a mobile CPU.

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