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Graph Neural Networks (GNNs) are widely deployed in vast fields, but they often struggle to maintain accurate representations as graphs evolve. We theoretically establish a lower bound, proving that under mild conditions, representation distortion inevitably occurs over time. To estimate the temporal distortion without human annotation after deployment, one naive approach is to pre-train a recurrent model (e.g., RNN) before deployment and use this model afterwards, but the estimation is far from satisfactory. In this paper, we analyze the representation distortion from an information theory perspective, and attribute it primarily to inaccurate feature extraction during evolution. Consequently, we introduce Smart, a straightforward and effective baseline enhanced by an adaptive feature extractor through self-supervised graph reconstruction. In synthetic random graphs, we further refine the former lower bound to show the inevitable distortion over time and empirically observe that Smart achieves good estimation performance. Moreover, we observe that Smart consistently shows outstanding generalization estimation on four real-world evolving graphs. The ablation studies underscore the necessity of graph reconstruction. For example, on OGB-arXiv dataset, the estimation metric MAPE deteriorates from 2.19% to 8.00% without reconstruction.

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Xinbing Wang, Luoyi Fu, Xiaoying Gan, Ying Wen, Guanjie Zheng, Jiaxin Ding, Liyao Xiang, Nanyang Ye, Meng Jin, Shiyu Liang, Bin Lu, Haiwen Wang, Yi Xu, Cheng Deng, Shao Zhang, Huquan Kang, Xingli Wang, Qi Li, Zhixin Guo, Jiexing Qi, Pan Liu, Yuyang Ren, Lyuwen Wu, Jungang Yang, Jianping Zhou, Chenghu Zhou

The exponential growth of scientific literature requires effective management and extraction of valuable insights. While existing scientific search engines excel at delivering search results based on relational databases, they often neglect the analysis of collaborations between scientific entities and the evolution of ideas, as well as the in-depth analysis of content within scientific publications. The representation of heterogeneous graphs and the effective measurement, analysis, and mining of such graphs pose significant challenges. To address these challenges, we present AceMap, an academic system designed for knowledge discovery through academic graph. We present advanced database construction techniques to build the comprehensive AceMap database with large-scale academic publications that contain rich visual, textual, and numerical information. AceMap also employs innovative visualization, quantification, and analysis methods to explore associations and logical relationships among academic entities. AceMap introduces large-scale academic network visualization techniques centered on nebular graphs, providing a comprehensive view of academic networks from multiple perspectives. In addition, AceMap proposes a unified metric based on structural entropy to quantitatively measure the knowledge content of different academic entities. Moreover, AceMap provides advanced analysis capabilities, including tracing the evolution of academic ideas through citation relationships and concept co-occurrence, and generating concise summaries informed by this evolutionary process. In addition, AceMap uses machine reading methods to generate potential new ideas at the intersection of different fields. Exploring the integration of large language models and knowledge graphs is a promising direction for future research in idea evolution. Please visit \url{https://www.acemap.info} for further exploration.

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Graph Neural Network (GNN) has demonstrated extraordinary performance in classifying graph properties. However, due to the selection bias of training and testing data (e.g., training on small graphs and testing on large graphs, or training on dense graphs and testing on sparse graphs), distribution deviation is widespread. More importantly, we often observe \emph{hybrid structure distribution shift} of both scale and density, despite of one-sided biased data partition. The spurious correlations over hybrid distribution deviation degrade the performance of previous GNN methods and show large instability among different datasets. To alleviate this problem, we propose \texttt{OOD-GMixup} to jointly manipulate the training distribution with \emph{controllable data augmentation} in metric space. Specifically, we first extract the graph rationales to eliminate the spurious correlations due to irrelevant information. Secondly, we generate virtual samples with perturbation on graph rationale representation domain to obtain potential OOD training samples. Finally, we propose OOD calibration to measure the distribution deviation of virtual samples by leveraging Extreme Value Theory, and further actively control the training distribution by emphasizing the impact of virtual OOD samples. Extensive studies on several real-world datasets on graph classification demonstrate the superiority of our proposed method over state-of-the-art baselines.

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Recent theoretical works on over-parameterized neural nets have focused on two aspects: optimization and generalization. Many existing works that study optimization and generalization together are based on neural tangent kernel and require a very large width. In this work, we are interested in the following question: for a binary classification problem with two-layer mildly over-parameterized ReLU network, can we find a point with small test error in polynomial time? We first show that the landscape of loss functions with explicit regularization has the following property: all local minima and certain other points which are only stationary in certain directions achieve small test error. We then prove that for convolutional neural nets, there is an algorithm which finds one of these points in polynomial time (in the input dimension and the number of data points). In addition, we prove that for a fully connected neural net, with an additional assumption on the data distribution, there is a polynomial time algorithm.

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One of the major concerns for neural network training is that the non-convexity of the associated loss functions may cause bad landscape. The recent success of neural networks suggests that their loss landscape is not too bad, but what specific results do we know about the landscape? In this article, we review recent findings and results on the global landscape of neural networks. First, we point out that wide neural nets may have sub-optimal local minima under certain assumptions. Second, we discuss a few rigorous results on the geometric properties of wide networks such as "no bad basin", and some modifications that eliminate sub-optimal local minima and/or decreasing paths to infinity. Third, we discuss visualization and empirical explorations of the landscape for practical neural nets. Finally, we briefly discuss some convergence results and their relation to landscape results.

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Traditional landscape analysis of deep neural networks aims to show that no sub-optimal local minima exist in some appropriate sense. From this, one may be tempted to conclude that descent algorithms which escape saddle points will reach a good local minimum. However, basic optimization theory tell us that it is also possible for a descent algorithm to diverge to infinity if there are paths leading to infinity, along which the loss function decreases. It is not clear whether for non-linear neural networks there exists one setting that no bad local-min and no decreasing paths to infinity can be simultaneously achieved. In this paper, we give the first positive answer to this question. More specifically, for a large class of over-parameterized deep neural networks with appropriate regularizers, the loss function has no bad local minima and no decreasing paths to infinity. The key mathematical trick is to show that the set of regularizers which may be undesirable can be viewed as the image of a Lipschitz continuous mapping from a lower-dimensional Euclidean space to a higher-dimensional Euclidean space, and thus has zero measure.

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One of the main difficulties in analyzing neural networks is the non-convexity of the loss function which may have many bad local minima. In this paper, we study the landscape of neural networks for binary classification tasks. Under mild assumptions, we prove that after adding one special neuron with a skip connection to the output, or one special neuron per layer, every local minimum is a global minimum.

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It is widely conjectured that the reason that training algorithms for neural networks are successful because all local minima lead to similar performance, for example, see (LeCun et al., 2015, Choromanska et al., 2015, Dauphin et al., 2014). Performance is typically measured in terms of two metrics: training performance and generalization performance. Here we focus on the training performance of single-layered neural networks for binary classification, and provide conditions under which the training error is zero at all local minima of a smooth hinge loss function. Our conditions are roughly in the following form: the neurons have to be strictly convex and the surrogate loss function should be a smooth version of hinge loss. We also provide counterexamples to show that when the loss function is replaced with quadratic loss or logistic loss, the result may not hold.

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We consider the problem of detecting out-of-distribution images in neural networks. We propose ODIN, a simple and effective method that does not require any change to a pre-trained neural network. Our method is based on the observation that using temperature scaling and adding small perturbations to the input can separate the softmax score distributions between in- and out-of-distribution images, allowing for more effective detection. We show in a series of experiments that ODIN is compatible with diverse network architectures and datasets. It consistently outperforms the baseline approach by a large margin, establishing a new state-of-the-art performance on this task. For example, ODIN reduces the false positive rate from the baseline 34.7% to 4.3% on the DenseNet (applied to CIFAR-10) when the true positive rate is 95%.

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Recently there has been much interest in understanding why deep neural networks are preferred to shallow networks. We show that, for a large class of piecewise smooth functions, the number of neurons needed by a shallow network to approximate a function is exponentially larger than the corresponding number of neurons needed by a deep network for a given degree of function approximation. First, we consider univariate functions on a bounded interval and require a neural network to achieve an approximation error of $\varepsilon$ uniformly over the interval. We show that shallow networks (i.e., networks whose depth does not depend on $\varepsilon$) require $\Omega(\text{poly}(1/\varepsilon))$ neurons while deep networks (i.e., networks whose depth grows with $1/\varepsilon$) require $\mathcal{O}(\text{polylog}(1/\varepsilon))$ neurons. We then extend these results to certain classes of important multivariate functions. Our results are derived for neural networks which use a combination of rectifier linear units (ReLUs) and binary step units, two of the most popular type of activation functions. Our analysis builds on a simple observation: the multiplication of two bits can be represented by a ReLU.

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