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Many applications such as recommendation systems or sports tournaments involve pairwise comparisons within a collection of $n$ items, the goal being to aggregate the binary outcomes of the comparisons in order to recover the latent strength and/or global ranking of the items. In recent years, this problem has received significant interest from a theoretical perspective with a number of methods being proposed, along with associated statistical guarantees under the assumption of a suitable generative model. While these results typically collect the pairwise comparisons as one comparison graph $G$, however in many applications - such as the outcomes of soccer matches during a tournament - the nature of pairwise outcomes can evolve with time. Theoretical results for such a dynamic setting are relatively limited compared to the aforementioned static setting. We study in this paper an extension of the classic BTL (Bradley-Terry-Luce) model for the static setting to our dynamic setup under the assumption that the probabilities of the pairwise outcomes evolve smoothly over the time domain $[0,1]$. Given a sequence of comparison graphs $(G_{t'})_{t' \in \mathcal{T}}$ on a regular grid $\mathcal{T} \subset [0,1]$, we aim at recovering the latent strengths of the items $w_t^* \in \mathbb{R}^n$ at any time $t \in [0,1]$. To this end, we adapt the Rank Centrality method - a popular spectral approach for ranking in the static case - by locally averaging the available data on a suitable neighborhood of $t$. When $(G_{t'})_{t' \in \mathcal{T}}$ is a sequence of Erd\"os-Renyi graphs, we provide non-asymptotic $\ell_2$ and $\ell_{\infty}$ error bounds for estimating $w_t^*$ which in particular establishes the consistency of this method in terms of $n$, and the grid size $\lvert\mathcal{T}\rvert$. We also complement our theoretical analysis with experiments on real and synthetic data.

Providing a model that achieves a strong predictive performance and at the same time is interpretable by humans is one of the most difficult challenges in machine learning research due to the conflicting nature of these two objectives. To address this challenge, we propose a modification of the Radial Basis Function Neural Network model by equipping its Gaussian kernel with a learnable precision matrix. We show that precious information is contained in the spectrum of the precision matrix that can be extracted once the training of the model is completed. In particular, the eigenvectors explain the directions of maximum sensitivity of the model revealing the active subspace and suggesting potential applications for supervised dimensionality reduction. At the same time, the eigenvectors highlight the relationship in terms of absolute variation between the input and the latent variables, thereby allowing us to extract a ranking of the input variables based on their importance to the prediction task enhancing the model interpretability. We conducted numerical experiments for regression, classification, and feature selection tasks, comparing our model against popular machine learning models and the state-of-the-art deep learning-based embedding feature selection techniques. Our results demonstrate that the proposed model does not only yield an attractive prediction performance with respect to the competitors but also provides meaningful and interpretable results that potentially could assist the decision-making process in real-world applications. A PyTorch implementation of the model is available on GitHub at the following link. //github.com/dannyzx/GRBF-NNs

In this article we present new results about the expressivity of Graph Neural Networks (GNNs). We prove that for any GNN with piecewise polynomial activations, whose architecture size does not grow with the graph input sizes, there exists a pair of non-isomorphic rooted trees of depth two such that the GNN cannot distinguish their root vertex up to an arbitrary number of iterations. The proof relies on tools from the algebra of symmetric polynomials. In contrast, it was already known that unbounded GNNs (those whose size is allowed to change with the graph sizes) with piecewise polynomial activations can distinguish these vertices in only two iterations. Our results imply a strict separation between bounded and unbounded size GNNs, answering an open question formulated by [Grohe, 2021]. We next prove that if one allows activations that are not piecewise polynomial, then in two iterations a single neuron perceptron can distinguish the root vertices of any pair of nonisomorphic trees of depth two (our results hold for activations like the sigmoid, hyperbolic tan and others). This shows how the power of graph neural networks can change drastically if one changes the activation function of the neural networks. The proof of this result utilizes the Lindemann-Weierstrauss theorem from transcendental number theory.

The fundamental principle of Graph Neural Networks (GNNs) is to exploit the structural information of the data by aggregating the neighboring nodes using a `graph convolution' in conjunction with a suitable choice for the network architecture, such as depth and activation functions. Therefore, understanding the influence of each of the design choice on the network performance is crucial. Convolutions based on graph Laplacian have emerged as the dominant choice with the symmetric normalization of the adjacency matrix as the most widely adopted one. However, some empirical studies show that row normalization of the adjacency matrix outperforms it in node classification. Despite the widespread use of GNNs, there is no rigorous theoretical study on the representation power of these convolutions, that could explain this behavior. Similarly, the empirical observation of the linear GNNs performance being on par with non-linear ReLU GNNs lacks rigorous theory. In this work, we theoretically analyze the influence of different aspects of the GNN architecture using the Graph Neural Tangent Kernel in a semi-supervised node classification setting. Under the population Degree Corrected Stochastic Block Model, we prove that: (i) linear networks capture the class information as good as ReLU networks; (ii) row normalization preserves the underlying class structure better than other convolutions; (iii) performance degrades with network depth due to over-smoothing, but the loss in class information is the slowest in row normalization; (iv) skip connections retain the class information even at infinite depth, thereby eliminating over-smoothing. We finally validate our theoretical findings numerically and on real datasets such as Cora and Citeseer.

The graph identification problem consists of discovering the interactions among nodes in a network given their state/feature trajectories. This problem is challenging because the behavior of a node is coupled to all the other nodes by the unknown interaction model. Besides, high-dimensional and nonlinear state trajectories make difficult to identify if two nodes are connected. Current solutions rely on prior knowledge of the graph topology and the dynamic behavior of the nodes, and hence, have poor generalization to other network configurations. To address these issues, we propose a novel learning-based approach that combines (i) a strongly convex program that efficiently uncovers graph topologies with global convergence guarantees and (ii) a self-attention encoder that learns to embed the original state trajectories into a feature space and predicts appropriate regularizers for the optimization program. In contrast to other works, our approach can identify the graph topology of unseen networks with new configurations in terms of number of nodes, connectivity or state trajectories. We demonstrate the effectiveness of our approach in identifying graphs in multi-robot formation and flocking tasks.

We study multiclass classification in the agnostic adversarial online learning setting. As our main result, we prove that any multiclass concept class is agnostically learnable if and only if its Littlestone dimension is finite. This solves an open problem studied by Daniely, Sabato, Ben-David, and Shalev-Shwartz (2011,2015) who handled the case when the number of classes (or labels) is bounded. We also prove a separation between online learnability and online uniform convergence by exhibiting an easy-to-learn class whose sequential Rademacher complexity is unbounded. Our learning algorithm uses the multiplicative weights algorithm, with a set of experts defined by executions of the Standard Optimal Algorithm on subsequences of size Littlestone dimension. We argue that the best expert has regret at most Littlestone dimension relative to the best concept in the class. This differs from the well-known covering technique of Ben-David, P\'{a}l, and Shalev-Shwartz (2009) for binary classification, where the best expert has regret zero.

Deep graph neural networks (GNNs) have achieved excellent results on various tasks on increasingly large graph datasets with millions of nodes and edges. However, memory complexity has become a major obstacle when training deep GNNs for practical applications due to the immense number of nodes, edges, and intermediate activations. To improve the scalability of GNNs, prior works propose smart graph sampling or partitioning strategies to train GNNs with a smaller set of nodes or sub-graphs. In this work, we study reversible connections, group convolutions, weight tying, and equilibrium models to advance the memory and parameter efficiency of GNNs. We find that reversible connections in combination with deep network architectures enable the training of overparameterized GNNs that significantly outperform existing methods on multiple datasets. Our models RevGNN-Deep (1001 layers with 80 channels each) and RevGNN-Wide (448 layers with 224 channels each) were both trained on a single commodity GPU and achieve an ROC-AUC of $87.74 \pm 0.13$ and $88.14 \pm 0.15$ on the ogbn-proteins dataset. To the best of our knowledge, RevGNN-Deep is the deepest GNN in the literature by one order of magnitude. Please visit our project website //www.deepgcns.org/arch/gnn1000 for more information.

We consider the problem of explaining the predictions of graph neural networks (GNNs), which otherwise are considered as black boxes. Existing methods invariably focus on explaining the importance of graph nodes or edges but ignore the substructures of graphs, which are more intuitive and human-intelligible. In this work, we propose a novel method, known as SubgraphX, to explain GNNs by identifying important subgraphs. Given a trained GNN model and an input graph, our SubgraphX explains its predictions by efficiently exploring different subgraphs with Monte Carlo tree search. To make the tree search more effective, we propose to use Shapley values as a measure of subgraph importance, which can also capture the interactions among different subgraphs. To expedite computations, we propose efficient approximation schemes to compute Shapley values for graph data. Our work represents the first attempt to explain GNNs via identifying subgraphs explicitly and directly. Experimental results show that our SubgraphX achieves significantly improved explanations, while keeping computations at a reasonable level.

Learning node embeddings that capture a node's position within the broader graph structure is crucial for many prediction tasks on graphs. However, existing Graph Neural Network (GNN) architectures have limited power in capturing the position/location of a given node with respect to all other nodes of the graph. Here we propose Position-aware Graph Neural Networks (P-GNNs), a new class of GNNs for computing position-aware node embeddings. P-GNN first samples sets of anchor nodes, computes the distance of a given target node to each anchor-set,and then learns a non-linear distance-weighted aggregation scheme over the anchor-sets. This way P-GNNs can capture positions/locations of nodes with respect to the anchor nodes. P-GNNs have several advantages: they are inductive, scalable,and can incorporate node feature information. We apply P-GNNs to multiple prediction tasks including link prediction and community detection. We show that P-GNNs consistently outperform state of the art GNNs, with up to 66% improvement in terms of the ROC AUC score.

Traditional methods for link prediction can be categorized into three main types: graph structure feature-based, latent feature-based, and explicit feature-based. Graph structure feature methods leverage some handcrafted node proximity scores, e.g., common neighbors, to estimate the likelihood of links. Latent feature methods rely on factorizing networks' matrix representations to learn an embedding for each node. Explicit feature methods train a machine learning model on two nodes' explicit attributes. Each of the three types of methods has its unique merits. In this paper, we propose SEAL (learning from Subgraphs, Embeddings, and Attributes for Link prediction), a new framework for link prediction which combines the power of all the three types into a single graph neural network (GNN). GNN is a new type of neural network which directly accepts graphs as input and outputs their labels. In SEAL, the input to the GNN is a local subgraph around each target link. We prove theoretically that our local subgraphs also reserve a great deal of high-order graph structure features related to link existence. Another key feature is that our GNN can naturally incorporate latent features and explicit features. It is achieved by concatenating node embeddings (latent features) and node attributes (explicit features) in the node information matrix for each subgraph, thus combining the three types of features to enhance GNN learning. Through extensive experiments, SEAL shows unprecedentedly strong performance against a wide range of baseline methods, including various link prediction heuristics and network embedding methods.