Air pollution is a crucial issue affecting human health and livelihoods, as well as one of the barriers to economic and social growth. Forecasting air quality has become an increasingly important endeavor with significant social impacts, especially in emerging countries like China. In this paper, we present a novel Transformer architecture termed AirFormer to collectively predict nationwide air quality in China, with an unprecedented fine spatial granularity covering thousands of locations. AirFormer decouples the learning process into two stages -- 1) a bottom-up deterministic stage that contains two new types of self-attention mechanisms to efficiently learn spatio-temporal representations; 2) a top-down stochastic stage with latent variables to capture the intrinsic uncertainty of air quality data. We evaluate AirFormer with 4-year data from 1,085 stations in the Chinese Mainland. Compared to the state-of-the-art model, AirFormer reduces prediction errors by 5%~8% on 72-hour future predictions. Our source code is available at https://github.com/yoshall/airformer.
Link prediction (LP) has been recognized as an important task in graph learning with its broad practical applications. A typical application of LP is to retrieve the top scoring neighbors for a given source node, such as the friend recommendation. These services desire the high inference scalability to find the top scoring neighbors from many candidate nodes at low latencies. There are two popular decoders that the recent LP models mainly use to compute the edge scores from node embeddings: the HadamardMLP and Dot Product decoders. After theoretical and empirical analysis, we find that the HadamardMLP decoders are generally more effective for LP. However, HadamardMLP lacks the scalability for retrieving top scoring neighbors on large graphs, since to the best of our knowledge, there does not exist an algorithm to retrieve the top scoring neighbors for HadamardMLP decoders in sublinear complexity. To make HadamardMLP scalable, we propose the Flashlight algorithm to accelerate the top scoring neighbor retrievals for HadamardMLP: a sublinear algorithm that progressively applies approximate maximum inner product search (MIPS) techniques with adaptively adjusted query embeddings. Empirical results show that Flashlight improves the inference speed of LP by more than 100 times on the large OGBL-CITATION2 dataset without sacrificing effectiveness. Our work paves the way for large-scale LP applications with the effective HadamardMLP decoders by greatly accelerating their inference.
Entity types and textual context are essential properties for sentence-level relation extraction (RE). Existing work only encodes these properties within individual instances, which limits the performance of RE given the insufficient features in a single sentence. In contrast, we model these properties from the whole dataset and use the dataset-level information to enrich the semantics of every instance. We propose the GRAPHCACHE (Graph Neural Network as Caching) module, that propagates the features across sentences to learn better representations for RE. GRAPHCACHE aggregates the features from sentences in the whole dataset to learn global representations of properties, and use them to augment the local features within individual sentences. The global property features act as dataset-level prior knowledge for RE, and a complement to the sentence-level features. Inspired by the classical caching technique in computer systems, we develop GRAPHCACHE to update the property representations in an online manner. Overall, GRAPHCACHE yields significant effectiveness gains on RE and enables efficient message passing across all sentences in the dataset.
Recent literature focuses on utilizing the entity information in the sentence-level relation extraction (RE), but this risks leaking superficial and spurious clues of relations. As a result, RE still suffers from unintended entity bias, i.e., the spurious correlation between entity mentions (names) and relations. Entity bias can mislead the RE models to extract the relations that do not exist in the text. To combat this issue, some previous work masks the entity mentions to prevent the RE models from overfitting entity mentions. However, this strategy degrades the RE performance because it loses the semantic information of entities. In this paper, we propose the CORE (Counterfactual Analysis based Relation Extraction) debiasing method that guides the RE models to focus on the main effects of textual context without losing the entity information. We first construct a causal graph for RE, which models the dependencies between variables in RE models. Then, we propose to conduct counterfactual analysis on our causal graph to distill and mitigate the entity bias, that captures the causal effects of specific entity mentions in each instance. Note that our CORE method is model-agnostic to debias existing RE systems during inference without changing their training processes. Extensive experimental results demonstrate that our CORE yields significant gains on both effectiveness and generalization for RE. The source code is provided at: https://github.com/vanoracai/CoRE.
We study dangling-aware entity alignment in knowledge graphs (KGs), which is an underexplored but important problem. As different KGs are naturally constructed by different sets of entities, a KG commonly contains some dangling entities that cannot find counterparts in other KGs. Therefore, dangling-aware entity alignment is more realistic than the conventional entity alignment where prior studies simply ignore dangling entities. We propose a framework using mixed high-order proximities on dangling-aware entity alignment. Our framework utilizes both the local high-order proximity in a nearest neighbor subgraph and the global high-order proximity in an embedding space for both dangling detection and entity alignment. Extensive experiments with two evaluation settings shows that our framework more precisely detects dangling entities, and better aligns matchable entities. Further investigations demonstrate that our framework can mitigate the hubness problem on dangling-aware entity alignment.
Learning neural ODEs often requires solving very stiff ODE systems, primarily using explicit adaptive step size ODE solvers. These solvers are computationally expensive, requiring the use of tiny step sizes for numerical stability and accuracy guarantees. This paper considers learning neural ODEs using implicit ODE solvers of different orders leveraging proximal operators. The proximal implicit solver consists of inner-outer iterations: the inner iterations approximate each implicit update step using a fast optimization algorithm, and the outer iterations solve the ODE system over time. The proximal implicit ODE solver guarantees superiority over explicit solvers in numerical stability and computational efficiency. We validate the advantages of proximal implicit solvers over existing popular neural ODE solvers on various challenging benchmark tasks, including learning continuous-depth graph neural networks and continuous normalizing flows.
Graph neural networks (GNNs) are widely used for modelling graph-structured data in numerous applications. However, with their inherently finite aggregation layers, existing GNN models may not be able to effectively capture long-range dependencies in the underlying graphs. Motivated by this limitation, we propose a GNN model with infinite depth, which we call Efficient Infinite-Depth Graph Neural Networks (EIGNN), to efficiently capture very long-range dependencies. We theoretically derive a closed-form solution of EIGNN which makes training an infinite-depth GNN model tractable. We then further show that we can achieve more efficient computation for training EIGNN by using eigendecomposition. The empirical results of comprehensive experiments on synthetic and real-world datasets show that EIGNN has a better ability to capture long-range dependencies than recent baselines, and consistently achieves state-of-the-art performance. Furthermore, we show that our model is also more robust against both noise and adversarial perturbations on node features.
We present a new neighbor sampling method on temporal graphs. In a temporal graph, predicting different nodes' time-varying properties can require the receptive neighborhood of various temporal scales. In this work, we propose the TNS (Time-aware Neighbor Sampling) method: TNS learns from temporal information to provide an adaptive receptive neighborhood for every node at any time. Learning how to sample neighbors is non-trivial, since the neighbor indices in time order are discrete and not differentiable. To address this challenge, we transform neighbor indices from discrete values to continuous ones by interpolating the neighbors' messages. TNS can be flexibly incorporated into popular temporal graph networks to improve their effectiveness without increasing their time complexity. TNS can be trained in an end-to-end manner. It needs no extra supervision and is automatically and implicitly guided to sample the neighbors that are most beneficial for prediction. Empirical results on multiple standard datasets show that TNS yields significant gains on edge prediction and node classification.
Representing a label distribution as a one-hot vector is a common practice in training node classification models. However, the one-hot representation may not adequately reflect the semantic characteristics of a node in different classes, as some nodes may be semantically close to their neighbors in other classes. It would cause over-confidence since the models are encouraged to assign full probabilities when classifying every node. While training models with label smoothing can ease this problem to some degree, it still fails to capture the nodes' semantic characteristics implied by the graph structures. In this work, we propose a novel SALS (\textit{Structure-Aware Label Smoothing}) method as an enhancement component to popular node classification models. SALS leverages the graph structures to capture the semantic correlations between the connected nodes and generate the structure-aware label distribution to replace the original one-hot label vectors, thus improving the node classification performance without inference costs. Extensive experiments on seven node classification benchmark datasets reveal the effectiveness of our SALS on improving both transductive and inductive node classification. Empirical results show that SALS is superior to the label smoothing method and enhances the node classification models to outperform the baseline methods.
In this paper, we propose a deterministic variational inference approach and generate low-discrepancy points by minimizing the kernel discrepancy, also known as the Maximum Mean Discrepancy or MMD. Based on the general energetic variational inference framework by Wang et. al. (2021), minimizing the kernel discrepancy is transformed to solving a dynamic ODE system via the explicit Euler scheme. We name the resulting algorithm EVI-MMD and demonstrate it through examples in which the target distribution is fully specified, partially specified up to the normalizing constant, and empirically known in the form of training data. Its performances are satisfactory compared to alternative methods in the applications of distribution approximation, numerical integration, and generative learning. The EVI-MMD algorithm overcomes the bottleneck of the existing MMD-descent algorithms, which are mostly applicable to two-sample problems. Algorithms with more sophisticated structures and potential advantages can be developed under the EVI framework.