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Deep neural networks are in the limelight of machine learning with their excellent performance in many data-driven applications. However, they can lead to inaccurate predictions when queried in out-of-distribution data points, which can have detrimental effects especially in sensitive domains, such as healthcare and transportation, where erroneous predictions can be very costly and/or dangerous. Subsequently, quantifying the uncertainty of the output of a neural network is often leveraged to evaluate the confidence of its predictions, and ensemble models have proved to be effective in measuring the uncertainty by utilizing the variance of predictions over a pool of models. In this paper, we propose a novel approach for uncertainty quantification via ensembles, called Random Activation Functions (RAFs) Ensemble, that aims at improving the ensemble diversity toward a more robust estimation, by accommodating each neural network with a different (random) activation function. Extensive empirical study demonstrates that RAFs Ensemble outperforms state-of-the-art ensemble uncertainty quantification methods on both synthetic and real-world datasets in a series of regression tasks.

Head motion is an omnipresent confounder of magnetic resonance image (MRI) analyses as it systematically affects morphometric measurements, even when visual quality control is performed. In order to estimate subtle head motion, that remains undetected by experts, we introduce a deep learning method to predict in-scanner head motion directly from T1-weighted (T1w), T2-weighted (T2w) and fluid-attenuated inversion recovery (FLAIR) images using motion estimates from an in-scanner depth camera as ground truth. Since we work with data from compliant healthy participants of the Rhineland Study, head motion and resulting imaging artifacts are less prevalent than in most clinical cohorts and more difficult to detect. Our method demonstrates improved performance compared to state-of-the-art motion estimation methods and can quantify drift and respiration movement independently. Finally, on unseen data, our predictions preserve the known, significant correlation with age.

Time series classification is an important problem in real world. Due to its non-stationary property that the distribution changes over time, it remains challenging to build models for generalization to unseen distributions. In this paper, we propose to view the time series classification problem from the distribution perspective. We argue that the temporal complexity attributes to the unknown latent distributions within. To this end, we propose DIVERSIFY to learn generalized representations for time series classification. DIVERSIFY takes an iterative process: it first obtains the worst-case distribution scenario via adversarial training, then matches the distributions of the obtained sub-domains. We also present some theoretical insights. We conduct experiments on gesture recognition, speech commands recognition, wearable stress and affect detection, and sensor-based human activity recognition with a total of seven datasets in different settings. Results demonstrate that DIVERSIFY significantly outperforms other baselines and effectively characterizes the latent distributions by qualitative and quantitative analysis. Code is available at: //github.com/microsoft/robustlearn.

In reliable decision-making systems based on machine learning, models have to be robust to distributional shifts or provide the uncertainty of their predictions. In node-level problems of graph learning, distributional shifts can be especially complex since the samples are interdependent. To evaluate the performance of graph models, it is important to test them on diverse and meaningful distributional shifts. However, most graph benchmarks that consider distributional shifts for node-level problems focus mainly on node features, while data in graph problems is primarily defined by its structural properties. In this work, we propose a general approach for inducing diverse distributional shifts based on graph structure. We use this approach to create data splits according to several structural node properties: popularity, locality, and density. In our experiments, we thoroughly evaluate the proposed distributional shifts and show that they are quite challenging for existing graph models. We hope that the proposed approach will be helpful for the further development of reliable graph machine learning.

Active domain adaptation (DA) aims to maximally boost the model adaptation on a new target domain by actively selecting limited target data to annotate, whereas traditional active learning methods may be less effective since they do not consider the domain shift issue. Despite active DA methods address this by further proposing targetness to measure the representativeness of target domain characteristics, their predictive uncertainty is usually based on the prediction of deterministic models, which can easily be miscalibrated on data with distribution shift. Considering this, we propose a \textit{Dirichlet-based Uncertainty Calibration} (DUC) approach for active DA, which simultaneously achieves the mitigation of miscalibration and the selection of informative target samples. Specifically, we place a Dirichlet prior on the prediction and interpret the prediction as a distribution on the probability simplex, rather than a point estimate like deterministic models. This manner enables us to consider all possible predictions, mitigating the miscalibration of unilateral prediction. Then a two-round selection strategy based on different uncertainty origins is designed to select target samples that are both representative of target domain and conducive to discriminability. Extensive experiments on cross-domain image classification and semantic segmentation validate the superiority of DUC.

Graph neural networks (GNN) extends deep learning to graph-structure dataset. Similar to Convolutional Neural Networks (CNN) using on image prediction, convolutional and pooling layers are the foundation to success for GNN on graph prediction tasks. In the initial PAN paper, it uses a path integral based graph neural networks for graph prediction. Specifically, it uses a convolution operation that involves every path linking the message sender and receiver with learnable weights depending on the path length, which corresponds to the maximal entropy random walk. It further generalizes such convolution operation to a new transition matrix called maximal entropy transition (MET). Because the diagonal entries of the MET matrix is directly related to the subgraph centrality, it provide a trial mechanism for pooling based on centrality score. While the initial PAN paper only considers node features. We further extends its capability to handle complex heterogeneous graph including both node and edge features.

We introduce the Weak-form Estimation of Nonlinear Dynamics (WENDy) method for estimating model parameters for non-linear systems of ODEs. The core mathematical idea involves an efficient conversion of the strong form representation of a model to its weak form, and then solving a regression problem to perform parameter inference. The core statistical idea rests on the Errors-In-Variables framework, which necessitates the use of the iteratively reweighted least squares algorithm. Further improvements are obtained by using orthonormal test functions, created from a set of $C^{\infty}$ bump functions of varying support sizes. We demonstrate that WENDy is a highly robust and efficient method for parameter inference in differential equations. Without relying on any numerical differential equation solvers, WENDy computes accurate estimates and is robust to large (biologically relevant) levels of measurement noise. For low dimensional systems with modest amounts of data, WENDy is competitive with conventional forward solver-based nonlinear least squares methods in terms of speed and accuracy. For both higher dimensional systems and stiff systems, WENDy is typically both faster (often by orders of magnitude) and more accurate than forward solver-based approaches. We illustrate the method and its performance in some common population and neuroscience models, including logistic growth, Lotka-Volterra, FitzHugh-Nagumo, Hindmarsh-Rose, and a Protein Transduction Benchmark model. Software and code for reproducing the examples is available at (//github.com/MathBioCU/WENDy).

When using LiDAR semantic segmentation models for safety-critical applications such as autonomous driving, it is essential to understand and improve their robustness with respect to a large range of LiDAR corruptions. In this paper, we aim to comprehensively analyze the robustness of LiDAR semantic segmentation models under various corruptions. To rigorously evaluate the robustness and generalizability of current approaches, we propose a new benchmark called SemanticKITTI-C, which features 16 out-of-domain LiDAR corruptions in three groups, namely adverse weather, measurement noise and cross-device discrepancy. Then, we systematically investigate 11 LiDAR semantic segmentation models, especially spanning different input representations (e.g., point clouds, voxels, projected images, and etc.), network architectures and training schemes. Through this study, we obtain two insights: 1) We find out that the input representation plays a crucial role in robustness. Specifically, under specific corruptions, different representations perform variously. 2) Although state-of-the-art methods on LiDAR semantic segmentation achieve promising results on clean data, they are less robust when dealing with noisy data. Finally, based on the above observations, we design a robust LiDAR segmentation model (RLSeg) which greatly boosts the robustness with simple but effective modifications. It is promising that our benchmark, comprehensive analysis, and observations can boost future research in robust LiDAR semantic segmentation for safety-critical applications.

This paper proposes a paradigm of uncertainty injection for training deep learning model to solve robust optimization problems. The majority of existing studies on deep learning focus on the model learning capability, while assuming the quality and accuracy of the inputs data can be guaranteed. However, in realistic applications of deep learning for solving optimization problems, the accuracy of inputs, which are the problem parameters in this case, plays a large role. This is because, in many situations, it is often costly or sometime impossible to obtain the problem parameters accurately, and correspondingly, it is highly desirable to develop learning algorithms that can account for the uncertainties in the input and produce solutions that are robust against these uncertainties. This paper presents a novel uncertainty injection scheme for training machine learning models that are capable of implicitly accounting for the uncertainties and producing statistically robust solutions. We further identify the wireless communications as an application field where uncertainties are prevalent in problem parameters such as the channel coefficients. We show the effectiveness of the proposed training scheme in two applications: the robust power loading for multiuser multiple-input-multiple-output (MIMO) downlink transmissions; and the robust power control for device-to-device (D2D) networks.

Due to their increasing spread, confidence in neural network predictions became more and more important. However, basic neural networks do not deliver certainty estimates or suffer from over or under confidence. Many researchers have been working on understanding and quantifying uncertainty in a neural network's prediction. As a result, different types and sources of uncertainty have been identified and a variety of approaches to measure and quantify uncertainty in neural networks have been proposed. This work gives a comprehensive overview of uncertainty estimation in neural networks, reviews recent advances in the field, highlights current challenges, and identifies potential research opportunities. It is intended to give anyone interested in uncertainty estimation in neural networks a broad overview and introduction, without presupposing prior knowledge in this field. A comprehensive introduction to the most crucial sources of uncertainty is given and their separation into reducible model uncertainty and not reducible data uncertainty is presented. The modeling of these uncertainties based on deterministic neural networks, Bayesian neural networks, ensemble of neural networks, and test-time data augmentation approaches is introduced and different branches of these fields as well as the latest developments are discussed. For a practical application, we discuss different measures of uncertainty, approaches for the calibration of neural networks and give an overview of existing baselines and implementations. Different examples from the wide spectrum of challenges in different fields give an idea of the needs and challenges regarding uncertainties in practical applications. Additionally, the practical limitations of current methods for mission- and safety-critical real world applications are discussed and an outlook on the next steps towards a broader usage of such methods is given.