Papers

Entity alignment is to find identical entities in different knowledge graphs. Although embedding-based entity alignment has recently achieved remarkable progress, training data insufficiency remains a critical challenge. Conventional semi-supervised methods also suffer from the incorrect entity alignment in newly proposed training data. To resolve these issues, we design an iterative cycle-teaching framework for semi-supervised entity alignment. The key idea is to train multiple entity alignment models (called aligners) simultaneously and let each aligner iteratively teach its successor the proposed new entity alignment. We propose a diversity-aware alignment selection method to choose reliable entity alignment for each aligner. We also design a conflict resolution mechanism to resolve the alignment conflict when combining the new alignment of an aligner and that from its teacher. Besides, considering the influence of cycle-teaching order, we elaborately design a strategy to arrange the optimal order that can maximize the overall performance of multiple aligners. The cycle-teaching process can break the limitations of each model's learning capability and reduce the noise in new training data, leading to improved performance. Extensive experiments on benchmark datasets demonstrate the effectiveness of the proposed cycle-teaching framework, which significantly outperforms the state-of-the-art models when the training data is insufficient and the new entity alignment has much noise.

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Maximum Inner Product Search (MIPS) plays an important role in many applications ranging from information retrieval, recommender systems to natural language processing and machine learning. However, exhaustive MIPS is often expensive and impractical when there are a large number of candidate items. The state-of-the-art approximated MIPS is product quantization with a score-aware loss, which weighs more heavily on items with larger inner product scores. However, it is challenging to extend the score-aware loss for additive quantization due to parallel-orthogonal decomposition of residual error. Learning additive quantization with respect to this loss is important since additive quantization can achieve a lower approximation error than product quantization. To this end, we propose a quantization method called Anisotropic Additive Quantization to combine the score-aware anisotropic loss and additive quantization. To efficiently update the codebooks in this algorithm, we develop a new alternating optimization algorithm. The proposed algorithm is extensively evaluated on three real-world datasets. The experimental results show that it outperforms the state-of-the-art baselines with respect to approximate search accuracy while guaranteeing a similar retrieval efficiency.

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Out-of-Distribution (OOD) detection is essential in real-world applications, which has attracted increasing attention in recent years. However, most existing OOD detection methods require many labeled In-Distribution (ID) data, causing a heavy labeling cost. In this paper, we focus on the more realistic scenario, where limited labeled data and abundant unlabeled data are available, and these unlabeled data are mixed with ID and OOD samples. We propose the Adaptive In-Out-aware Learning (AIOL) method, in which we employ the appropriate temperature to adaptively select potential ID and OOD samples from the mixed unlabeled data and consider the entropy over them for OOD detection. Moreover, since the test data in realistic applications may contain OOD samples whose classes are not in the mixed unlabeled data (we call them unseen OOD classes), data augmentation techniques are brought into the method to further improve the performance. The experiments are conducted on various benchmark datasets, which demonstrate the superiority of our method.

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The increasing demand for analyzing the insights in sports has stimulated a line of productive studies from a variety of perspectives, \textit{e.g.}, health state monitoring, outcome prediction. In this paper, we focus on objectively judging what and where to return strokes, which is still unexplored in turn-based sports. By formulating stroke forecasting as a sequence prediction task, existing works can tackle the problem but fail to model information based on the characteristics of badminton. To address these limitations, we propose a novel Position-aware Fusion of Rally Progress and Player Styles framework (ShuttleNet) that incorporates rally progress and information of the players by two modified encoder-decoder extractors. Moreover, we design a fusion network to integrate rally contexts and contexts of the players by conditioning on information dependency and different positions. Extensive experiments on the badminton dataset demonstrate that ShuttleNet significantly outperforms the state-of-the-art methods and also empirically validates the feasibility of each component in ShuttleNet. On top of that, we provide an analysis scenario for the stroke forecasting problem.

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We investigate the computational complexity of mining guarded clauses from clausal datasets through the framework of inductive logic programming (ILP). We show that learning guarded clauses is NP-complete and thus one step below the Sigma2-complete task of learning Horn clauses on the polynomial hierarchy. Motivated by practical applications on large datasets we identify a natural tractable fragment of the problem. Finally, we also generalise all of our results to k-guarded clauses for constant k.

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Geospatio-temporal data are pervasive across numerous application domains, including healthcare, environmental sciences, criminology, and urban computing. These rich datasets can be harnessed to predict extreme events such as disease outbreaks, flooding, crime spikes, traffic congestion, etc. However, since the extreme events are rare, predicting them is a hard problem. Statistical methods based on extreme value theory provide a systematic way for modeling the distribution of extreme values. In particular, the generalized Pareto distribution (GPD) is useful for modeling the distribution of excess values above a certain threshold. However, applying such methods to large-scale geospatio-temporal data is a challenge due to the difficulty in capturing the complex spatial relationships between extreme events at multiple locations. This paper presents a deep learning framework for long-term prediction of the distribution of extreme values at different locations. We highlight its computational challenges and present a novel framework that combines convolutional neural networks with deep set and GPD. We demonstrate the effectiveness of our approach on a real-world dataset for modeling extreme climate events.

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The question of what kind of convolutional neural network (CNN) structure performs well is fascinating. In this work, we move toward the answer with one more step by connecting zero stability and model performance. Specifically, we found that if the discrete ordinary differential equation is zero stable, its corresponding CNN performs well. We first give the interpretation of zero stability in the context of deep learning and then investigate the performance of existing first- and second-order CNNs under different zero-stable circumstances. Based on the preliminary observation, we provide a higher-order discretization to construct CNNs and then propose a zero-stable network (ZeroSNet). To guarantee zero stability of the ZeroSNet, we first deduce a structure that meets consistency conditions and then give a zero stable region of a training-free parameter. By analyzing the roots of a characteristic equation, we theoretically obtain the optimal coefficients of feature maps. Empirically, we show our results from three aspects: We provide extensive empirical evidence of different widths on different datasets to show that the moduli of the characteristic equation's roots are the keys for the performance of CNNs that require historical features; Our experiments show that ZeroSNet outperforms existing CNNs which is based on high-order discretization; ZeroSNets show better robustness against noises on the input. The source code is available at https://github.com/logichen/ZeroSNet.

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Automated high-stake decision-making such as medical diagnosis requires models with high interpretability and reliability. As one of the interpretable and reliable models with good prediction ability, we consider Sparse High-order Interaction Model (SHIM) in this study. However, finding statistically significant high-order interactions is challenging due to the intrinsic high dimensionality of the combinatorial effects. Another problem in data-driven modeling is the effect of "cherry-picking" a.k.a. selection bias. Our main contribution is to extend the recently developed parametric programming approach for selective inference to high-order interaction models. Exhaustive search over the cherry tree (all possible interactions) can be daunting and impractical even for a small-sized problem. We introduced an efficient pruning strategy and demonstrated the computational efficiency and statistical power of the proposed method using both synthetic and real data.

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Continual learning is an intellectual ability of artificial agents to learn new concepts from sequential data. The main impediment to continual learning is catastrophic forgetting, a severe performance degradation on previously learned tasks. Although simply replaying all previous data or continuously adding the model parameters could alleviate the issue, it is impractical in real-world applications due to the limited available resources. Inspired by the mechanism of the human brain to deepen its past impression, we propose a novel framework, Deep Retrieval and Imagination (DRI), which consists of two components: 1) an embedding network that constructs a unified embedding space without adding model parameters on the arrival of new tasks; and 2) a generative model to produce additional (imaginary) data based on the limited memory. By retrieving the past experiences and corresponding imaginary data, DRI distills knowledge and rebalances the embedding space to further mitigate forgetting. Theoretical analysis demonstrates that DRI can reduce the loss approximation error and improve the robustness through retrieval and imagination, bringing better generalizability to the network. Extensive experiments show that DRI performs significantly better than the existing state-of-the-art continual learning methods and effectively alleviates catastrophic forgetting.

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Molecular representation learning contributes to multiple downstream tasks such as molecular property prediction and drug design. To properly represent molecules, graph contrastive learning is a promising paradigm as it utilizes self-supervision signals and has no requirements for human annotations. However, prior works fail to incorporate fundamental domain knowledge into graph semantics and thus ignore the correlations between atoms that have common attributes but are not directly connected by bonds. To address these issues, we construct a Chemical Element Knowledge Graph (KG) to summarize microscopic associations between elements and propose a novel Knowledge-enhanced Contrastive Learning (KCL) framework for molecular representation learning. KCL framework consists of three modules. The first module, knowledge-guided graph augmentation, augments the original molecular graph based on the Chemical Element KG. The second module, knowledge-aware graph representation, extracts molecular representations with a common graph encoder for the original molecular graph and a Knowledgeaware Message Passing Neural Network (KMPNN) to encode complex information in the augmented molecular graph. The final module is a contrastive objective, where we maximize agreement between these two views of molecular graphs. Extensive experiments demonstrated that KCL obtained superior performances against state-of-the-art baselines on eight molecular datasets. Visualization experiments properly interpret what KCL has learned from atoms and attributes in the augmented molecular graphs. Our codes and data are available in supplementary materials.

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Despite significant improvements on the image generation performance of Generative Adversarial Networks (GANs), generations with low visual fidelity still have been observed. As widely used metrics for GANs focus more on the overall performance of the model, evaluation on the quality of individual generations or detection of defective generations is challenging. While recent studies try to detect featuremap units that cause artifacts and evaluate individual samples, these approaches require additional resources such as external networks or a number of training data to approximate the real data manifold. In this work, we propose the concept of local activation, and devise a metric on the local activation to detect artifact generations without additional supervision. We empirically verify that our approach can detect and correct artifact generations from GANs with various datasets. Finally, we discuss a geometrical analysis to partially reveal the relation between the proposed concept and low visual fidelity.

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Visual scenes are extremely rich in diversity, not only because there are infinite combinations of objects and background, but also because the observations of the same scene may vary greatly with the change of viewpoints. When observing a visual scene that contains multiple objects from multiple viewpoints, humans are able to perceive the scene in a compositional way from each viewpoint, while achieving the so-called ``object constancy'' across different viewpoints, even though the exact viewpoints are untold. This ability is essential for humans to identify the same object while moving and to learn from vision efficiently. It is intriguing to design models that have the similar ability. In this paper, we consider a novel problem of learning compositional scene representations from multiple unspecified viewpoints without using any supervision, and propose a deep generative model which separates latent representations into a viewpoint-independent part and a viewpoint-dependent part to solve this problem. To infer latent representations, the information contained in different viewpoints is iteratively integrated by neural networks. Experiments on several specifically designed synthetic datasets have shown that the proposed method is able to effectively learn from multiple unspecified viewpoints.

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We consider datasets consisting of arbitrarily structured entities (e.g., molecules, sequences, graphs, etc) whose similarity can be assessed with a reproducing ker- nel (or a family thereof). These entities are assumed to additionally have a set of named attributes (e.g.: number_of_atoms, stock_price, etc). These attributes can be used to classify the structured entities in discrete sets (e.g., ‘number_of_atoms < 3’, ‘stock_price ≤ 100’, etc) and can effectively serve as Boolean predicates. Our goal is to use this side-information to provide explain- able kernel-based clustering. To this end, we propose a method which is able to find among all possible entity subsets that can be described as a conjunction of the available predicates either a) the optimal cluster within the Reproducing Kernel Hilbert Space, or b) the most anomalous subset within the same space. Our method works employs combinatorial optimisation via an adaptation of the Maximum-Mean-Discrepancy measure that captures the above intuition. Finally, we propose a criterion to select the optimal one out of a family of kernels in a way that preserves the available side-information. We provide several real world datasets that demonstrate the usefulness of our proposed method.

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More transformer blocks with residual connections have recently achieved impressive results on various tasks. To achieve better performance with fewer trainable parameters, recent methods are proposed to go shallower by parameter sharing or model compressing along with the depth. However, weak modeling capacity limits their performance. Contrastively, going wider by inducing more trainable matrixes and parameters would produce a huge model requiring advanced parallelism to train and inference. In this paper, we propose a parameter-efficient framework, going wider instead of deeper. Specially, following existing works, we adapt parameter sharing to compress along depth. But, such deployment would limit the performance. To maximize modeling capacity, we scale along model width by replacing feed-forward network (FFN) with mixture-of-experts (MoE). Across transformer blocks, instead of sharing normalization layers, we propose to use individual layernorms to transform various semantic representations in a more parameter-efficient way. To evaluate our plug-and-run framework, we design WideNet and conduct comprehensive experiments on popular computer vision and natural language processing benchmarks. On ImageNet-1K, our best model outperforms Vision Transformer (ViT) by $1.5\%$ with $0.72 \times$ trainable parameters. Using $0.46 \times$ and $0.13 \times$ parameters, our WideNet can still surpass ViT and ViT-MoE by $0.8\%$ and $2.1\%$, respectively. On four natural language processing datasets, WideNet outperforms ALBERT by $1.8\%$ on average and surpass BERT using factorized embedding parameterization by $0.8\%$ with fewer parameters.

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N-ary relational knowledge base (KBs) embedding aims to map binary and beyond-binary facts into low-dimensional vector space simultaneously. Existing approaches typically decompose n-ary relational facts into subtuples (entity pairs, triples or quintuples, etc.), and they generally model n-ary relational KBs in Euclidean space. However, n-ary relational facts are semantically and structurally intact, decomposition leads to the loss of global information and undermines the semantical and structural integrity. Moreover, compared to the binary relational KBs, n-ary ones are characterized by more abundant and complicated hierarchy structures, which could not be well expressed in Euclidean space. To address the issues, we propose a gyro-polygon embedding approach to realize n-ary fact integrity keeping and hierarchy capturing, termed as PolygonE. Specifically, n-ary relational facts are modeled as gyro-polygons in the hyperbolic space, where we denote entities in facts as vertexes of gyro-polygons and relations as entity translocation operations. Importantly, we design a fact plausibility measuring strategy based on the vertex-gyrocentroid geodesic to optimize the relation-adjusted gyro-polygon. Extensive experiments demonstrate that PolygonE shows SOTA performance on all benchmark datasets, generalizability to binary data, and applicability to arbitrary arity fact. Finally, we also visualize the embedding to help comprehend PolygonE's awareness of hierarchies.

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High-performance traffic flow prediction model designing, a core technology of Intelligent Transportation System, is a long-standing but still challenging task for industrial and academic communities. The lack of integration between physical principle and data-driven model is an important reason for limiting the development of this field. In the literature, the physics-based methods can usually provide a clear interpretation of the dynamic process of traffic flow systems but are with limited accuracy, while data-driven methods, especially deep learning with black-box structures, can achieve improved performance but can not be fully trusted due to lack of a reasonable physical basis. To bridge the gap between purely data-driven and physics-driven approaches, we propose a physics-guided deep learning model named Spatio-Temporal Differential Equation Network (STDEN), which casts the physical mechanism of traffic flow dynamics into a deep neural network framework. Specifically, we assume the traffic flow on road networks is driven by a latent potential energy field (like water flows are driven by the gravity field), and model the spatio-temporal dynamic process of the potential energy field as a differential equation network. STDEN absorbs both the performance advantage of data-driven models and the interpretability of physics-based models, so is named a physics-guided prediction model. Experiments on three real-world traffic datasets in Beijing show that our model outperforms state-of-the-art baselines by a significant margin. A case study further verifies that STDEN can capture the mechanism of urban traffic and generate accurate predictions with physical meaning. The proposed framework of differential equation network modeling may also cast light on other similar applications.

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Group Lasso is an important sparse regression method in machine learning which encourages selecting key explanatory factors in a grouped manner because of the use of $\ell_{2,1}$-norm. In real-world learning tasks, some chunks of data would be added into or removed from the training set in sequence due to the existence of new or obsolete historical data, which is normally called dynamic or lifelong learning scenario. However, most of existing algorithms of group Lasso are limited to offline updating, and only one is online algorithm which can only handle newly added samples inexactly. Due to the complexity of $\ell_{2,1}$-norm, how to achieve accurate chunk incremental and decremental learning efficiently for group Lasso is still an open question. To address this challenging problem, in this paper, we propose a novel accurate dynamic updating algorithm for group Lasso by utilizing the technique of Ordinary Differential Equations (ODEs), which can incorporate or eliminate a chunk of samples from original training set without retraining the model from scratch. Specifically, we introduce a new formulation to reparameterize the adjustment procedures of chunk incremental and decremental learning simultaneously. Based on the new formulation, we propose a path following algorithm for group Lasso regarding to the adjustment parameter. Importantly, we prove that our path following algorithm can exactly track the piecewise smooth solutions thanks to the technique of ODEs, so that the accurate chunk incremental and decremental learning can be achieved. Extensive experimental results not only confirm the effectiveness of proposed algorithm for the chunk incremental and decremental learning, but also validate its efficiency compared to the existing offline and online algorithms.

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Cross-Lingual Information Retrieval (CLIR) aims to rank the documents written in a language different from the user’s query. The intrinsic gap between different languages is an essential challenge for CLIR. In this paper, we introduce the multilingual knowledge graph (KG) to the CLIR task due to the sufficient information of entities in multiple languages. It is regarded as a “silver bullet” to simultaneously perform explicit alignment between queries and documents and also broaden the representations of queries. And we propose a model named CLIR with HIerarchical Knowledge Enhancement (HIKE) for our task. The proposed model encodes the textual information in queries, documents and the KG with multilingual BERT, and incorporates the KG information in the query-document matching process with a hierarchical information fusion mechanism. Particularly, HIKE first integrates the entities and their neighborhood in KG into query representations with a knowledge-level fusion, then combines the knowledge from both source and target languages to further mitigate the linguistic gap with a language-level fusion. Finally, experimental results demonstrate that HIKE achieves substantial improvements over state-of-the-art competitors.

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Relation prediction in knowledge graphs is dominated by embedding based methods which mainly focus on the transductive setting. Unfortunately, they are not able to handle inductive learning where unseen entities and relations are present and cannot take advantage of prior knowledge. Furthermore, their inference process is not easily explainable. In this work, we propose an all-in-one solution, called BERTRL (BERT-based Relational Learning), which leverages pre-trained language model and fine-tunes it by taking relation instances and their possible reasoning paths as training samples. BERTRL outperforms the SOTAs in 15 out of 18 cases in both inductive and transductive settings. Meanwhile, it demonstrates strong generalization capability in few-shot learning and is explainable. The data and code can be found at https://github.com/zhw12/BERTRL.

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Under data distributions which may be heavy-tailed, many stochastic gradient-based learning algorithms are driven by feedback queried at points with almost no performance guarantees on their own. Here we explore a modified ``anytime online-to-batch'' mechanism which for smooth objectives admits high-probability error bounds while requiring only lower-order moment bounds on the stochastic gradients. Using this conversion, we can derive a wide variety of ``anytime robust'' procedures, for which the task of performance analysis can be effectively reduced to regret control, meaning that existing regret bounds (for the bounded gradient case) can be robustified and leveraged in a straightforward manner. As a direct takeaway, we obtain an easily implemented stochastic gradient-based algorithm for which all queried points formally enjoy sub-Gaussian error bounds, and in practice show noteworthy gains on real-world data applications.

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Realistic fine-grained multi-agent simulation of real world complex systems is crucial for many downstream tasks such as reinforcement learning. Recent work has used generative models (GANs in particular) for providing high fidelity simulation of real world systems. However, such generative models are often monolithic and miss out on modeling the interaction in multi-agent systems. In this work, we take a first step towards building multiple interacting generative models (GANs) that reflects the interaction in real world. We build and analyze a hierarchical set-up where a higher level GAN is conditioned on the output of multiple lower level GANs. We present a technique of using feedback from the higher level GAN to improve performance of lower level GANs. We mathematically characterize the conditions under which our technique is impactful, including understanding the transfer learning nature of our set-up. We present three distinct experiments on synthetic data, time-series data, and image domain, revealing the wide applicability of our technique.

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We introduce a deep architecture named HoD-Net to enable high-order differentiability for deep learning. HoD-Net is based on and generalizes the complex-step finite difference (CSFD) method. While similar to classic finite difference, CSFD approaches the derivative of a function from a higher-dimension complex domain, leading to highly accurate and robust differentiation computation without numerical stability issues. This method can be coupled with backpropagation and adjoint perturbation methods for an efficient calculation of high-order derivatives. We show how this numerical scheme can be leveraged in challenging deep learning problems, such as high-order network training, deep learning-based physics simulation, and neural differential equations.

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Many deep learning tasks need to deal with graph data (e.g., social networks, protein structures, code ASTs). Due to the importance of these tasks, people turned to Graph Neural Networks (GNNs) as the de facto method for machine learning on graph data. GNNs have become widely applied due to their convincing performance. Unfortunately, one major barrier to using GNNs is that GNNs require substantial time and resources to train. Recently, a new method for learning on graph data is \textit{Graph Neural Tangent Kernel (GNTK)}~\cite{dhs+19}. GNTK is an application of Neural Tangent Kernel (NTK)~\cite{jgh18} (a kernel method) on graph data, and solving NTK regression is equivalent to using gradient descent to train an infinite-wide neural network. The key benefit of using GNTK is that, similar to any kernel method, GNTK's parameters can be solved directly in a single step, avoiding time-consuming gradient descent. Meanwhile, sketching has become increasingly used in speeding up various optimization problems, including solving kernel regression. Given a kernel matrix of $n$ graphs, using sketching in solving kernel regression can reduce the running time to $o(n^3)$. But unfortunately such methods usually requires extensive knowledge about the kernel matrix beforehand, while in the case of GNTK we find that the construction of the kernel matrix is already $O(n^2N^4)$, assuming each graph has $N$ nodes. The kernel matrix construction time can be a major performance bottleneck when the size of graphs $N$ increases. A natural question to ask is thus whether we can speed up the kernel matrix construction to improve GNTK regression's end-to-end running time. This paper provides the first algorithm to construct the kernel matrix in $o(n^2N^3)$ running time.

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The goal of the crime forecasting problem is to predict different types of crimes for each geographical region (like a neighborhood or censor tract) in the near future. Since nearby regions usually have similar socioeconomic characteristics which indicate similar crime patterns, recent state-of-the-art solutions constructed a distance-based region graph and utilized Graph Neural Network (GNN) techniques for crime forecasting, because the GNN techniques could effectively exploit the latent relationships between neighboring region nodes in the graph if the edges reveal high dependency or correlation. However, this distance-based pre-defined graph can not fully capture crime correlation between regions that are far from each other but share similar crime patterns. Hence, to make a more accurate crime prediction, the main challenge is to learn a better graph that reveals the dependencies between regions in crime occurrences and meanwhile captures the temporal patterns from historical crime records. To address these challenges, we propose an end-to-end graph convolutional recurrent network called HAGEN with several novel designs for crime prediction. Specifically, our framework could jointly capture the crime correlation between regions and the temporal crime dynamics by combining an adaptive region graph learning module with the Diffusion Convolution Gated Recurrent Unit (DCGRU). Based on the homophily assumption of GNN (i.e., graph convolution works better where neighboring nodes share the same label), we propose a homophily-aware constraint to regularize the optimization of the region graph so that neighboring region nodes on the learned graph share similar crime patterns, thus fitting the mechanism of diffusion convolution. Empirical experiments and comprehensive analysis on two real-world datasets showcase the effectiveness of HAGEN.

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