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In this paper, we consider the regularized multi-response regression problem where there exists some structural relation within the responses and also between the covariates and a set of modifying variables. To handle this problem, we propose MADMMplasso, a novel regularized regression method. This method is able to find covariates and their corresponding interactions, with some joint association with multiple related responses. We allow the interaction term between covariate and modifying variable to be included in a (weak) asymmetrical hierarchical manner by first considering whether the corresponding covariate main term is in the model. For parameter estimation, we develop an ADMM algorithm that allows us to implement the overlapping groups in a simple way. The results from the simulations and analysis of a pharmacogenomic screen data set show that the proposed method has an advantage in handling correlated responses and interaction effects, both with respect to prediction and variable selection performance.

We develop an optimization-based algorithm for parametric model order reduction (PMOR) of linear time-invariant dynamical systems. Our method aims at minimizing the $\mathcal{H}_\infty \otimes \mathcal{L}_\infty$ approximation error in the frequency and parameter domain by an optimization of the reduced order model (ROM) matrices. State-of-the-art PMOR methods often compute several nonparametric ROMs for different parameter samples, which are then combined to a single parametric ROM. However, these parametric ROMs can have a low accuracy between the utilized sample points. In contrast, our optimization-based PMOR method minimizes the approximation error across the entire parameter domain. Moreover, due to our flexible approach of optimizing the system matrices directly, we can enforce favorable features such as a port-Hamiltonian structure in our ROMs across the entire parameter domain. Our method is an extension of the recently developed SOBMOR-algorithm to parametric systems. We extend both the ROM parameterization and the adaptive sampling procedure to the parametric case. Several numerical examples demonstrate the effectiveness and high accuracy of our method in a comparison with other PMOR methods.

Safe deployment of deep neural networks in high-stake real-world applications requires theoretically sound uncertainty quantification. Conformal prediction (CP) is a principled framework for uncertainty quantification of deep models in the form of prediction set for classification tasks with a user-specified coverage (i.e., true class label is contained with high probability). This paper proposes a novel algorithm referred to as Neighborhood Conformal Prediction (NCP) to improve the efficiency of uncertainty quantification from CP for deep classifiers (i.e., reduce prediction set size). The key idea behind NCP is to use the learned representation of the neural network to identify k nearest-neighbors calibration examples for a given testing input and assign them importance weights proportional to their distance to create adaptive prediction sets. We theoretically show that if the learned data representation of the neural network satisfies some mild conditions, NCP will produce smaller prediction sets than traditional CP algorithms. Our comprehensive experiments on CIFAR-10, CIFAR-100, and ImageNet datasets using diverse deep neural networks strongly demonstrate that NCP leads to significant reduction in prediction set size over prior CP methods.

Numerous physics theories are rooted in partial differential equations (PDEs). However, the increasingly intricate physics equations, especially those that lack analytic solutions or closed forms, have impeded the further development of physics. Computationally solving PDEs by classic numerical approaches suffers from the trade-off between accuracy and efficiency and is not applicable to the empirical data generated by unknown latent PDEs. To overcome this challenge, we present KoopmanLab, an efficient module of the Koopman neural operator family, for learning PDEs without analytic solutions or closed forms. Our module consists of multiple variants of the Koopman neural operator (KNO), a kind of mesh-independent neural-network-based PDE solvers developed following dynamic system theory. The compact variants of KNO can accurately solve PDEs with small model sizes while the large variants of KNO are more competitive in predicting highly complicated dynamic systems govern by unknown, high-dimensional, and non-linear PDEs. All variants are validated by mesh-independent and long-term prediction experiments implemented on representative PDEs (e.g., the Navier-Stokes equation and the Bateman-Burgers equation in fluid mechanics) and ERA5 (i.e., one of the largest high-resolution global-scale climate data sets in earth physics). These demonstrations suggest the potential of KoopmanLab to be a fundamental tool in diverse physics studies related to equations or dynamic systems.

Learning precise surrogate models of complex computer simulations and physical machines often require long-lasting or expensive experiments. Furthermore, the modeled physical dependencies exhibit nonlinear and nonstationary behavior. Machine learning methods that are used to produce the surrogate model should therefore address these problems by providing a scheme to keep the number of queries small, e.g. by using active learning and be able to capture the nonlinear and nonstationary properties of the system. One way of modeling the nonstationarity is to induce input-partitioning, a principle that has proven to be advantageous in active learning for Gaussian processes. However, these methods either assume a known partitioning, need to introduce complex sampling schemes or rely on very simple geometries. In this work, we present a simple, yet powerful kernel family that incorporates a partitioning that: i) is learnable via gradient-based methods, ii) uses a geometry that is more flexible than previous ones, while still being applicable in the low data regime. Thus, it provides a good prior for active learning procedures. We empirically demonstrate excellent performance on various active learning tasks.

Graph search planning algorithms for navigation typically rely heavily on heuristics to efficiently plan paths. As a result, while such approaches require no training phase and can directly plan long horizon paths, they often require careful hand designing of informative heuristic functions. Recent works have started bypassing hand designed heuristics by using machine learning to learn heuristic functions that guide the search algorithm. While these methods can learn complex heuristic functions from raw input, they i) require a significant training phase and ii) do not generalize well to new maps and longer horizon paths. Our contribution is showing that instead of learning a global heuristic estimate, we can define and learn local heuristics which results in a significantly smaller learning problem and improves generalization. We show that using such local heuristics can reduce node expansions by 2-20x while maintaining bounded suboptimality, are easy to train, and generalize to new maps & long horizon plans.

Neural network approaches to approximate the ground state of quantum hamiltonians require the numerical solution of a highly nonlinear optimization problem. We introduce a statistical learning approach that makes the optimization trivial by using kernel methods. Our scheme is an approximate realization of the power method, where supervised learning is used to learn the next step of the power iteration. We show that the ground state properties of arbitrary gapped quantum hamiltonians can be reached with polynomial resources under the assumption that the supervised learning is efficient. Using kernel ridge regression, we provide numerical evidence that the learning assumption is verified by applying our scheme to find the ground states of several prototypical interacting many-body quantum systems, both in one and two dimensions, showing the flexibility of our approach.

We consider the problem of discovering $K$ related Gaussian directed acyclic graphs (DAGs), where the involved graph structures share a consistent causal order and sparse unions of supports. Under the multi-task learning setting, we propose a $l_1/l_2$-regularized maximum likelihood estimator (MLE) for learning $K$ linear structural equation models. We theoretically show that the joint estimator, by leveraging data across related tasks, can achieve a better sample complexity for recovering the causal order (or topological order) than separate estimations. Moreover, the joint estimator is able to recover non-identifiable DAGs, by estimating them together with some identifiable DAGs. Lastly, our analysis also shows the consistency of union support recovery of the structures. To allow practical implementation, we design a continuous optimization problem whose optimizer is the same as the joint estimator and can be approximated efficiently by an iterative algorithm. We validate the theoretical analysis and the effectiveness of the joint estimator in experiments.

In this paper, we propose a one-stage online clustering method called Contrastive Clustering (CC) which explicitly performs the instance- and cluster-level contrastive learning. To be specific, for a given dataset, the positive and negative instance pairs are constructed through data augmentations and then projected into a feature space. Therein, the instance- and cluster-level contrastive learning are respectively conducted in the row and column space by maximizing the similarities of positive pairs while minimizing those of negative ones. Our key observation is that the rows of the feature matrix could be regarded as soft labels of instances, and accordingly the columns could be further regarded as cluster representations. By simultaneously optimizing the instance- and cluster-level contrastive loss, the model jointly learns representations and cluster assignments in an end-to-end manner. Extensive experimental results show that CC remarkably outperforms 17 competitive clustering methods on six challenging image benchmarks. In particular, CC achieves an NMI of 0.705 (0.431) on the CIFAR-10 (CIFAR-100) dataset, which is an up to 19\% (39\%) performance improvement compared with the best baseline.

The potential of graph convolutional neural networks for the task of zero-shot learning has been demonstrated recently. These models are highly sample efficient as related concepts in the graph structure share statistical strength allowing generalization to new classes when faced with a lack of data. However, knowledge from distant nodes can get diluted when propagating through intermediate nodes, because current approaches to zero-shot learning use graph propagation schemes that perform Laplacian smoothing at each layer. We show that extensive smoothing does not help the task of regressing classifier weights in zero-shot learning. In order to still incorporate information from distant nodes and utilize the graph structure, we propose an Attentive Dense Graph Propagation Module (ADGPM). ADGPM allows us to exploit the hierarchical graph structure of the knowledge graph through additional connections. These connections are added based on a node's relationship to its ancestors and descendants and an attention scheme is further used to weigh their contribution depending on the distance to the node. Finally, we illustrate that finetuning of the feature representation after training the ADGPM leads to considerable improvements. Our method achieves competitive results, outperforming previous zero-shot learning approaches.