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In the design stage of a randomized experiment, one way to ensure treatment and control groups exhibit similar covariate distributions is to randomize treatment until some prespecified level of covariate balance is satisfied. This experimental design strategy is known as rerandomization. Most rerandomization methods utilize balance metrics based on a quadratic form $v^TAv$ , where $v$ is a vector of covariate mean differences and $A$ is a positive semi-definite matrix. In this work, we derive general results for treatment-versus-control rerandomization schemes that employ quadratic forms for covariate balance. In addition to allowing researchers to quickly derive properties of rerandomization schemes not previously considered, our theoretical results provide guidance on how to choose the matrix $A$ in practice. We find the Mahalanobis and Euclidean distances optimize different measures of covariate balance. Furthermore, we establish how the covariates' eigenstructure and their relationship to the outcomes dictates which matrix $A$ yields the most precise mean-difference estimator for the average treatment effect. We find that the Euclidean distance is minimax optimal, in the sense that the mean-difference estimator's precision is never too far from the optimal choice, regardless of the relationship between covariates and outcomes. Our theoretical results are verified via simulation, where we find that rerandomization using the Euclidean distance has better performance in high-dimensional settings and typically achieves greater variance reduction to the mean-difference estimator than other quadratic forms.

The ability to efficiently predict adsorption properties of zeolites can be of large benefit in accelerating the design process of novel materials. The existing configuration space for these materials is wide, while existing molecular simulation methods are computationally expensive. In this work, we propose a model which is 4 to 5 orders of magnitude faster at adsorption properties compared to molecular simulations. To validate the model, we generated datasets containing various aluminium configurations for the MOR, MFI, RHO and ITW zeolites along with their heat of adsorptions and Henry coefficients for CO$_2$, obtained from Monte Carlo simulations. The predictions obtained from the Machine Learning model are in agreement with the values obtained from the Monte Carlo simulations, confirming that the model can be used for property prediction. Furthermore, we show that the model can be used for identifying adsorption sites. Finally, we evaluate the capability of our model for generating novel zeolite configurations by using it in combination with a genetic algorithm.

Generating calibrated and sharp neural network predictive distributions for regression problems is essential for optimal decision-making in many real-world applications. To address the miscalibration issue of neural networks, various methods have been proposed to improve calibration, including post-hoc methods that adjust predictions after training and regularization methods that act during training. While post-hoc methods have shown better improvement in calibration compared to regularization methods, the post-hoc step is completely independent of model training. We introduce a novel end-to-end model training procedure called Quantile Recalibration Training, integrating post-hoc calibration directly into the training process without additional parameters. We also present a unified algorithm that includes our method and other post-hoc and regularization methods, as particular cases. We demonstrate the performance of our method in a large-scale experiment involving 57 tabular regression datasets, showcasing improved predictive accuracy while maintaining calibration. We also conduct an ablation study to evaluate the significance of different components within our proposed method, as well as an in-depth analysis of the impact of the base model and different hyperparameters on predictive accuracy.

Previous stance detection studies typically concentrate on evaluating stances within individual instances, thereby exhibiting limitations in effectively modeling multi-party discussions concerning the same specific topic, as naturally transpire in authentic social media interactions. This constraint arises primarily due to the scarcity of datasets that authentically replicate real social media contexts, hindering the research progress of conversational stance detection. In this paper, we introduce a new multi-turn conversation stance detection dataset (called \textbf{MT-CSD}), which encompasses multiple targets for conversational stance detection. To derive stances from this challenging dataset, we propose a global-local attention network (\textbf{GLAN}) to address both long and short-range dependencies inherent in conversational data. Notably, even state-of-the-art stance detection methods, exemplified by GLAN, exhibit an accuracy of only 50.47\%, highlighting the persistent challenges in conversational stance detection. Furthermore, our MT-CSD dataset serves as a valuable resource to catalyze advancements in cross-domain stance detection, where a classifier is adapted from a different yet related target. We believe that MT-CSD will contribute to advancing real-world applications of stance detection research. Our source code, data, and models are available at \url{//github.com/nfq729/MT-CSD}.

Optimal behaviours of a system to perform a specific task can be achieved by leveraging the coupling between trajectory optimization, stabilization, and design optimization. This approach is particularly advantageous for underactuated systems, which are systems that have fewer actuators than degrees of freedom and thus require for more elaborate control systems. This paper proposes a novel co-design algorithm, namely Robust Trajectory Control with Design optimization (RTC-D). An inner optimization layer (RTC) simultaneously performs direct transcription (DIRTRAN) to find a nominal trajectory while computing optimal hyperparameters for a stabilizing time-varying linear quadratic regulator (TVLQR). RTC-D augments RTC with a design optimization layer, maximizing the system's robustness through a time-varying Lyapunov-based region of attraction (ROA) analysis. This analysis provides a formal guarantee of stability for a set of off-nominal states. The proposed algorithm has been tested on two different underactuated systems: the torque-limited simple pendulum and the cart-pole. Extensive simulations of off-nominal initial conditions demonstrate improved robustness, while real-system experiments show increased insensitivity to torque disturbances.

We extend the persistence algorithm, viewed as an algorithm computing the homology of a complex of free persistence or graded modules, to complexes of modules that are not free. We replace persistence modules by their presentations and develop an efficient algorithm to compute the homology of a complex of presentations. To deal with inputs that are not given in terms of presentations, we give an efficient algorithm to compute a presentation of a morphism of persistence modules. This allows us to compute persistent (co)homology of instances giving rise to complexes of non-free modules. Our methods lead to a new efficient algorithm for computing the persistent homology of simplicial towers and they enable efficient algorithms to compute the persistent homology of cosheaves over simplicial towers and cohomology of persistent sheaves on simplicial complexes. We also show that we can compute the cohomology of persistent sheaves over arbitrary finite posets by reducing the computation to a computation over simplicial complexes.

Convolutional neural networks have made significant progresses in edge detection by progressively exploring the context and semantic features. However, local details are gradually suppressed with the enlarging of receptive fields. Recently, vision transformer has shown excellent capability in capturing long-range dependencies. Inspired by this, we propose a novel transformer-based edge detector, \emph{Edge Detection TransformER (EDTER)}, to extract clear and crisp object boundaries and meaningful edges by exploiting the full image context information and detailed local cues simultaneously. EDTER works in two stages. In Stage I, a global transformer encoder is used to capture long-range global context on coarse-grained image patches. Then in Stage II, a local transformer encoder works on fine-grained patches to excavate the short-range local cues. Each transformer encoder is followed by an elaborately designed Bi-directional Multi-Level Aggregation decoder to achieve high-resolution features. Finally, the global context and local cues are combined by a Feature Fusion Module and fed into a decision head for edge prediction. Extensive experiments on BSDS500, NYUDv2, and Multicue demonstrate the superiority of EDTER in comparison with state-of-the-arts.

A community reveals the features and connections of its members that are different from those in other communities in a network. Detecting communities is of great significance in network analysis. Despite the classical spectral clustering and statistical inference methods, we notice a significant development of deep learning techniques for community detection in recent years with their advantages in handling high dimensional network data. Hence, a comprehensive overview of community detection's latest progress through deep learning is timely to both academics and practitioners. This survey devises and proposes a new taxonomy covering different categories of the state-of-the-art methods, including deep learning-based models upon deep neural networks, deep nonnegative matrix factorization and deep sparse filtering. The main category, i.e., deep neural networks, is further divided into convolutional networks, graph attention networks, generative adversarial networks and autoencoders. The survey also summarizes the popular benchmark data sets, model evaluation metrics, and open-source implementations to address experimentation settings. We then discuss the practical applications of community detection in various domains and point to implementation scenarios. Finally, we outline future directions by suggesting challenging topics in this fast-growing deep learning field.

We propose a novel method for automatic reasoning on knowledge graphs based on debate dynamics. The main idea is to frame the task of triple classification as a debate game between two reinforcement learning agents which extract arguments -- paths in the knowledge graph -- with the goal to promote the fact being true (thesis) or the fact being false (antithesis), respectively. Based on these arguments, a binary classifier, called the judge, decides whether the fact is true or false. The two agents can be considered as sparse, adversarial feature generators that present interpretable evidence for either the thesis or the antithesis. In contrast to other black-box methods, the arguments allow users to get an understanding of the decision of the judge. Since the focus of this work is to create an explainable method that maintains a competitive predictive accuracy, we benchmark our method on the triple classification and link prediction task. Thereby, we find that our method outperforms several baselines on the benchmark datasets FB15k-237, WN18RR, and Hetionet. We also conduct a survey and find that the extracted arguments are informative for users.

Knowledge graphs capture interlinked information between entities and they represent an attractive source of structured information that can be harnessed for recommender systems. However, existing recommender engines use knowledge graphs by manually designing features, do not allow for end-to-end training, or provide poor scalability. Here we propose Knowledge Graph Convolutional Networks (KGCN), an end-to-end trainable framework that harnesses item relationships captured by the knowledge graph to provide better recommendations. Conceptually, KGCN computes user-specific item embeddings by first applying a trainable function that identifies important knowledge graph relations for a given user and then transforming the knowledge graph into a user-specific weighted graph. Then, KGCN applies a graph convolutional neural network that computes an embedding of an item node by propagating and aggregating knowledge graph neighborhood information. Moreover, to provide better inductive bias KGCN uses label smoothness (LS), which provides regularization over edge weights and we prove that it is equivalent to label propagation scheme on a graph. Finally, We unify KGCN and LS regularization, and present a scalable minibatch implementation for KGCN-LS model. Experiments show that KGCN-LS outperforms strong baselines in four datasets. KGCN-LS also achieves great performance in sparse scenarios and is highly scalable with respect to the knowledge graph size.