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Performance prediction has been a key part of the neural architecture search (NAS) process, allowing to speed up NAS algorithms by avoiding resource-consuming network training. Although many performance predictors correlate well with ground truth performance, they require training data in the form of trained networks. Recently, zero-cost proxies have been proposed as an efficient method to estimate network performance without any training. However, they are still poorly understood, exhibit biases with network properties, and their performance is limited. Inspired by the drawbacks of zero-cost proxies, we propose neural graph features (GRAF), simple to compute properties of architectural graphs. GRAF offers fast and interpretable performance prediction while outperforming zero-cost proxies and other common encodings. In combination with other zero-cost proxies, GRAF outperforms most existing performance predictors at a fraction of the cost.

We propose and analyze several inexact regularized Newton-type methods for finding a global saddle point of \emph{convex-concave} unconstrained min-max optimization problems. Compared to first-order methods, our understanding of second-order methods for min-max optimization is relatively limited, as obtaining global rates of convergence with second-order information is much more involved. In this paper, we examine how second-order information can be used to speed up extra-gradient methods, even under inexactness. Specifically, we show that the proposed methods generate iterates that remain within a bounded set and that the averaged iterates converge to an $\epsilon$-saddle point within $O(\epsilon^{-2/3})$ iterations in terms of a restricted gap function. This matched the theoretically established lower bound in this context. We also provide a simple routine for solving the subproblem at each iteration, requiring a single Schur decomposition and $O(\log\log(1/\epsilon))$ calls to a linear system solver in a quasi-upper-triangular system. Thus, our method improves the existing line-search-based second-order min-max optimization methods by shaving off an $O(\log\log(1/\epsilon))$ factor in the required number of Schur decompositions. Finally, we present numerical experiments on synthetic and real data that demonstrate the efficiency of the proposed methods.

The traditional Transformer model encounters challenges with variable-length input sequences, particularly in Hyperspectral Image Classification (HSIC), leading to efficiency and scalability concerns. To overcome this, we propose a pyramid-based hierarchical transformer (PyFormer). This innovative approach organizes input data hierarchically into segments, each representing distinct abstraction levels, thereby enhancing processing efficiency for lengthy sequences. At each level, a dedicated transformer module is applied, effectively capturing both local and global context. Spatial and spectral information flow within the hierarchy facilitates communication and abstraction propagation. Integration of outputs from different levels culminates in the final input representation. Experimental results underscore the superiority of the proposed method over traditional approaches. Additionally, the incorporation of disjoint samples augments robustness and reliability, thereby highlighting the potential of our approach in advancing HSIC. The source code is available at //github.com/mahmad00/PyFormer.

Blockmodeling of a given problem represented by an $N\times N$ adjacency matrix can be found by swapping rows and columns of the matrix (i.e. multiplying matrix from left and right by a permutation matrix). Although classical matrix permutations can be efficiently done by swapping pointers for the permuted rows (or columns) of the matrix, by changing row-column order, a permutation changes the location of the matrix elements, which determines the membership of a group in the matrix based blockmodeling. Therefore, a brute force initial estimation of a fitness value for a candidate solution involving counting the memberships of the elements may require going through all the sum of the rows (or the columns). Similarly permutations can be also implemented efficiently on quantum computers, e.g. a NOT gate on a qubit. In this paper, using permutation matrices and qubit measurements, we show how to solve blockmodeling on quantum computers. In the model, the measurement outcomes of a small group of qubits are mapped to indicate the fitness value. However, if the number of qubits in the considered group is much less than $n=log(N)$, it is possible to find or update the fitness value based on the state tomography in $O(poly(log(N)))$. Therefore, when the number of iterations is less than $log(N)$ time and the size of the considered qubit group is small, we show that it may be possible to reach the solution very efficiently.

Physics-informed neural networks (PINNs) provide a means of obtaining approximate solutions of partial differential equations and systems through the minimisation of an objective function which includes the evaluation of a residual function at a set of collocation points within the domain. The quality of a PINNs solution depends upon numerous parameters, including the number and distribution of these collocation points. In this paper we consider a number of strategies for selecting these points and investigate their impact on the overall accuracy of the method. In particular, we suggest that no single approach is likely to be ``optimal'' but we show how a number of important metrics can have an impact in improving the quality of the results obtained when using a fixed number of residual evaluations. We illustrate these approaches through the use of two benchmark test problems: Burgers' equation and the Allen-Cahn equation.

Deep learning has shown great potential for modeling the physical dynamics of complex particle systems such as fluids (in Lagrangian descriptions). Existing approaches, however, require the supervision of consecutive particle properties, including positions and velocities. In this paper, we consider a partially observable scenario known as fluid dynamics grounding, that is, inferring the state transitions and interactions within the fluid particle systems from sequential visual observations of the fluid surface. We propose a differentiable two-stage network named NeuroFluid. Our approach consists of (i) a particle-driven neural renderer, which involves fluid physical properties into the volume rendering function, and (ii) a particle transition model optimized to reduce the differences between the rendered and the observed images. NeuroFluid provides the first solution to unsupervised learning of particle-based fluid dynamics by training these two models jointly. It is shown to reasonably estimate the underlying physics of fluids with different initial shapes, viscosity, and densities. It is a potential alternative approach to understanding complex fluid mechanics, such as turbulence, that are difficult to model using traditional methods of mathematical physics.

Graph Neural Networks (GNNs), which generalize deep neural networks to graph-structured data, have drawn considerable attention and achieved state-of-the-art performance in numerous graph related tasks. However, existing GNN models mainly focus on designing graph convolution operations. The graph pooling (or downsampling) operations, that play an important role in learning hierarchical representations, are usually overlooked. In this paper, we propose a novel graph pooling operator, called Hierarchical Graph Pooling with Structure Learning (HGP-SL), which can be integrated into various graph neural network architectures. HGP-SL incorporates graph pooling and structure learning into a unified module to generate hierarchical representations of graphs. More specifically, the graph pooling operation adaptively selects a subset of nodes to form an induced subgraph for the subsequent layers. To preserve the integrity of graph's topological information, we further introduce a structure learning mechanism to learn a refined graph structure for the pooled graph at each layer. By combining HGP-SL operator with graph neural networks, we perform graph level representation learning with focus on graph classification task. Experimental results on six widely used benchmarks demonstrate the effectiveness of our proposed model.

It is important to detect anomalous inputs when deploying machine learning systems. The use of larger and more complex inputs in deep learning magnifies the difficulty of distinguishing between anomalous and in-distribution examples. At the same time, diverse image and text data are available in enormous quantities. We propose leveraging these data to improve deep anomaly detection by training anomaly detectors against an auxiliary dataset of outliers, an approach we call Outlier Exposure (OE). This enables anomaly detectors to generalize and detect unseen anomalies. In extensive experiments on natural language processing and small- and large-scale vision tasks, we find that Outlier Exposure significantly improves detection performance. We also observe that cutting-edge generative models trained on CIFAR-10 may assign higher likelihoods to SVHN images than to CIFAR-10 images; we use OE to mitigate this issue. We also analyze the flexibility and robustness of Outlier Exposure, and identify characteristics of the auxiliary dataset that improve performance.

Recently, graph neural networks (GNNs) have revolutionized the field of graph representation learning through effectively learned node embeddings, and achieved state-of-the-art results in tasks such as node classification and link prediction. However, current GNN methods are inherently flat and do not learn hierarchical representations of graphs---a limitation that is especially problematic for the task of graph classification, where the goal is to predict the label associated with an entire graph. Here we propose DiffPool, a differentiable graph pooling module that can generate hierarchical representations of graphs and can be combined with various graph neural network architectures in an end-to-end fashion. DiffPool learns a differentiable soft cluster assignment for nodes at each layer of a deep GNN, mapping nodes to a set of clusters, which then form the coarsened input for the next GNN layer. Our experimental results show that combining existing GNN methods with DiffPool yields an average improvement of 5-10% accuracy on graph classification benchmarks, compared to all existing pooling approaches, achieving a new state-of-the-art on four out of five benchmark data sets.

Deep neural networks (DNNs) have been found to be vulnerable to adversarial examples resulting from adding small-magnitude perturbations to inputs. Such adversarial examples can mislead DNNs to produce adversary-selected results. Different attack strategies have been proposed to generate adversarial examples, but how to produce them with high perceptual quality and more efficiently requires more research efforts. In this paper, we propose AdvGAN to generate adversarial examples with generative adversarial networks (GANs), which can learn and approximate the distribution of original instances. For AdvGAN, once the generator is trained, it can generate adversarial perturbations efficiently for any instance, so as to potentially accelerate adversarial training as defenses. We apply AdvGAN in both semi-whitebox and black-box attack settings. In semi-whitebox attacks, there is no need to access the original target model after the generator is trained, in contrast to traditional white-box attacks. In black-box attacks, we dynamically train a distilled model for the black-box model and optimize the generator accordingly. Adversarial examples generated by AdvGAN on different target models have high attack success rate under state-of-the-art defenses compared to other attacks. Our attack has placed the first with 92.76% accuracy on a public MNIST black-box attack challenge.