Entity alignment (EA) aims to find entities in different knowledge graphs (KGs) that refer to the same object in the real world. Recent studies incorporate temporal information to augment the representations of KGs. The existing methods for EA between temporal KGs (TKGs) utilize a time-aware attention mechanism to incorporate relational and temporal information into entity embeddings. The approaches outperform the previous methods by using temporal information. However, we believe that it is not necessary to learn the embeddings of temporal information in KGs since most TKGs have uniform temporal representations. Therefore, we propose a simple graph neural network (GNN) model combined with a temporal information matching mechanism, which achieves better performance with less time and fewer parameters. Furthermore, since alignment seeds are difficult to label in real-world applications, we also propose a method to generate unsupervised alignment seeds via the temporal information of TKG. Extensive experiments on public datasets indicate that our supervised method significantly outperforms the previous methods and the unsupervised one has competitive performance.
We investigate the explainability of graph neural networks (GNNs) as a step towards elucidating their working mechanisms. While most current methods focus on explaining graph nodes, edges, or features, we argue that, as the inherent functional mechanism of GNNs, message flows are more natural for performing explainability. To this end, we propose a novel method here, known as FlowX, to explain GNNs by identifying important message flows. To quantify the importance of flows, we propose to follow the philosophy of Shapley values from cooperative game theory. To tackle the complexity of computing all coalitions' marginal contributions, we propose an approximation scheme to compute Shapley-like values as initial assessments of further redistribution training. We then propose a learning algorithm to train flow scores and improve explainability. Experimental studies on both synthetic and real-world datasets demonstrate that our proposed FlowX leads to improved explainability of GNNs.
Pun location is to identify the punning word (usually a word or a phrase that makes the text ambiguous) in a given short text, and pun interpretation is to find out two different meanings of the punning word. Most previous studies adopt limited word senses obtained by WSD(Word Sense Disambiguation) technique or pronunciation information in isolation to address pun location. For the task of pun interpretation, related work pays attention to various WSD algorithms. In this paper, a model called DANN (Dual-Attentive Neural Network) is proposed for pun location, effectively integrates word senses and pronunciation with context information to address two kinds of pun at the same time. Furthermore, we treat pun interpretation as a classification task and construct pungloss pairs as processing data to solve this task. Experiments on the two benchmark datasets show that our proposed methods achieve new state-of-the-art results. Our source code is available in the public code repository.
Molecular property prediction is gaining increasing attention due to its diverse applications. One task of particular interests and importance is to predict quantum chemical properties without 3D equilibrium structures. This is practically favorable since obtaining 3D equilibrium structures requires extremely expensive calculations. In this work, we design a deep graph neural network to predict quantum properties by directly learning from 2D molecular graphs. In addition, we propose a 3D graph neural network to learn from low-cost conformer sets, which can be obtained with open-source tools using an affordable budget. We employ our methods to participate in the 2021 KDD Cup on OGB Large-Scale Challenge (OGB-LSC), which aims to predict the HOMO-LUMO energy gap of molecules. Final evaluation results reveal that we are one of the winners with a mean absolute error of 0.1235 on the holdout test set. Our implementation is available as part of the MoleculeX package (https://github.com/divelab/MoleculeX).
Although there exist several libraries for deep learning on graphs, they are aiming at implementing basic operations for graph deep learning. In the research community, implementing and benchmarking various advanced tasks are still painful and time-consuming with existing libraries. To facilitate graph deep learning research, we introduce DIG: Dive into Graphs, a research-oriented library that integrates unified and extensible implementations of common graph deep learning algorithms for several advanced tasks. Currently, we consider graph generation, self-supervised learning on graphs, explainability of graph neural networks, and deep learning on 3D graphs. For each direction, we provide unified implementations of data interfaces, common algorithms, and evaluation metrics. Altogether, DIG is an extensible, open-source, and turnkey library for researchers to develop new methods and effortlessly compare with common baselines using widely used datasets and evaluation metrics. Source code and documentations are available at https://github.com/divelab/DIG/.
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. Experimental results show that our SubgraphX achieves significantly improved explanations, while keeping computations at a reasonable level.
Investigating graph feature learning becomes essentially important with the emergence of graph data in many real-world applications. Several graph neural network approaches are proposed for node feature learning and they generally follow a neighboring information aggregation scheme to learn node features. While great performance has been achieved, the weights learning for different neighboring nodes is still less explored. In this work, we propose a novel graph network layer, known as Node2Seq, to learn node embeddings with explicitly trainable weights for different neighboring nodes. For a target node, our method sorts its neighboring nodes via attention mechanism and then employs 1D convolutional neural networks (CNNs) to enable explicit weights for information aggregation. In addition, we propose to incorporate non-local information for feature learning in an adaptive manner based on the attention scores. Experimental results demonstrate the effectiveness of our proposed Node2Seq layer and show that the proposed adaptively non-local information learning can improve the performance of feature learning.
Deep learning methods are achieving ever-increasing performance on many artificial intelligence tasks. A major limitation of deep models is that they are not amenable to interpretability. This limitation can be circumvented by developing post hoc techniques to explain the predictions, giving rise to the area of explainability. Recently, explainability of deep models on images and texts has achieved significant progress. In the area of graph data, graph neural networks (GNNs) and their explainability are experiencing rapid developments. However, there is neither a unified treatment of GNN explainability methods, nor a standard benchmark and testbed for evaluations. In this survey, we provide a unified and taxonomic view of current GNN explainability methods. Our unified and taxonomic treatments of this subject shed lights on the commonalities and differences of existing methods and set the stage for further methodological developments. To facilitate evaluations, we generate a set of benchmark graph datasets specifically for GNN explainability. We summarize current datasets and metrics for evaluating GNN explainability. Altogether, this work provides a unified methodological treatment of GNN explainability and a standardized testbed for evaluations.
Grouping has been commonly used in deep metric learning for computing diverse features. However, current methods are prone to overfitting and lack interpretability. In this work, we propose an improved and interpretable grouping method to be integrated flexibly with any metric learning framework. Our method is based on the attention mechanism with a learnable query for each group. The query is fully trainable and can capture group-specific information when combined with the diversity loss. An appealing property of our method is that it naturally lends itself interpretability. The attention scores between the learnable query and each spatial position can be interpreted as the importance of that position. We formally show that our proposed grouping method is invariant to spatial permutations of features. When used as a module in convolutional neural networks, our method leads to translational invariance. We conduct comprehensive experiments to evaluate our method. Our quantitative results indicate that the proposed method outperforms prior methods consistently and significantly across different datasets, evaluation metrics, base models, and loss functions. For the first time to the best of our knowledge, our interpretation results clearly demonstrate that the proposed method enables the learning of distinct and diverse features across groups.
Turn-level user satisfaction is one of the most important performance metrics for conversational agents. It can be used to monitor the agent's performance and provide insights about defective user experiences. Moreover, a powerful satisfaction model can be used as an objective function that a conversational agent continuously optimizes for. While end-to-end deep learning has shown promising results, having access to a large number of reliable annotated samples required by these methods remains challenging. In a large-scale conversational system, there is a growing number of newly developed skills, making the traditional data collection, annotation, and modeling process impractical due to the required annotation costs as well as the turnaround times. In this paper, we suggest a self-supervised contrastive learning approach that leverages the pool of unlabeled data to learn user-agent interactions. We show that the pre-trained models using the self-supervised objective are transferable to the user satisfaction prediction. In addition, we propose a novel few-shot transfer learning approach that ensures better transferability for very small sample sizes. The suggested few-shot method does not require any inner loop optimization process and is scalable to very large datasets and complex models. Based on our experiments using real-world data from a large-scale commercial system, the suggested approach is able to significantly reduce the required number of annotations, while improving the generalization on unseen out-of-domain skills.