Graphs Generalization under Distribution Shifts

Traditional machine learning methods heavily rely on the independent and identically distribution assumption, which imposes limitations when the test distribution deviates from the training distribution. To address this crucial issue, out-of-distribution (OOD) generalization, which aims to achieve satisfactory generalization performance when faced with unknown distribution shifts, has made a significant process. However, the OOD method for graph-structured data currently lacks clarity and remains relatively unexplored due to two primary challenges. Firstly, distribution shifts on graphs often occur simultaneously on node attributes and graph topology. Secondly, capturing invariant information amidst diverse distribution shifts proves to be a formidable challenge. To overcome these obstacles, in this paper, we introduce a novel framework, namely Graph Learning Invariant Domain genERation (GLIDER). The goal is to (1) diversify variations across domains by modeling the potential seen or unseen variations of attribute distribution and topological structure and (2) minimize the discrepancy of the variation in a representation space where the target is to predict semantic labels. Extensive experiment results indicate that our model outperforms baseline methods on node-level OOD generalization across domains in distribution shift on node features and topological structures simultaneously.

PEPT: Expert Finding Meets Personalized Pre-training

Finding appropriate experts is essential in Community Question Answering (CQA) platforms as it enables the effective routing of questions to potential users who can provide relevant answers. The key is to personalized learning expert representations based on their historical answered questions, and accurately matching them with target questions. There have been some preliminary works exploring the usability of PLMs in expert finding, such as pre-training expert or question representations. However, these models usually learn pure text representations of experts from histories, disregarding personalized and fine-grained expert modeling. For alleviating this, we present a personalized pre-training and fine-tuning paradigm, which could effectively learn expert interest and expertise simultaneously. Specifically, in our pre-training framework, we integrate historical answered questions of one expert with one target question, and regard it as a candidate aware expert-level input unit. Then, we fuse expert IDs into the pre-training for guiding the model to model personalized expert representations, which can help capture the unique characteristics and expertise of each individual expert. Additionally, in our pre-training task, we design: 1) a question-level masked language model task to learn the relatedness between histories, enabling the modeling of question-level expert interest; 2) a vote-oriented task to capture question-level expert expertise by predicting the vote score the expert would receive. Through our pre-training framework and tasks, our approach could holistically learn expert representations including interests and expertise. Our method has been extensively evaluated on six real-world CQA datasets, and the experimental results consistently demonstrate the superiority of our approach over competitive baseline methods.

Semantic-Constraint Matching Transformer for Weakly Supervised Object Localization

Weakly supervised object localization (WSOL) strives to learn to localize objects with only image-level supervision. Due to the local receptive fields generated by convolution operations, previous CNN-based methods suffer from partial activation issues, concentrating on the object's discriminative part instead of the entire entity scope. Benefiting from the capability of the self-attention mechanism to acquire long-range feature dependencies, Vision Transformer has been recently applied to alleviate the local activation drawbacks. However, since the transformer lacks the inductive localization bias that are inherent in CNNs, it may cause a divergent activation problem resulting in an uncertain distinction between foreground and background. In this work, we proposed a novel Semantic-Constraint Matching Network (SCMN) via a transformer to converge on the divergent activation. Specifically, we first propose a local patch shuffle strategy to construct the image pairs, disrupting local patches while guaranteeing global consistency. The paired images that contain the common object in spatial are then fed into the Siamese network encoder. We further design a semantic-constraint matching module, which aims to mine the co-object part by matching the coarse class activation maps (CAMs) extracted from the pair images, thus implicitly guiding and calibrating the transformer network to alleviate the divergent activation. Extensive experimental results conducted on two challenging benchmarks, including CUB-200-2011 and ILSVRC datasets show that our method can achieve the new state-of-the-art performance and outperform the previous method by a large margin.

Contrastive Representation Learning Based on Multiple Node-centered Subgraphs

As the basic element of graph-structured data, node has been recognized as the main object of study in graph representation learning. A single node intuitively has multiple node-centered subgraphs from the whole graph (e.g., one person in a social network has multiple social circles based on his different relationships). We study this intuition under the framework of graph contrastive learning, and propose a multiple node-centered subgraphs contrastive representation learning method to learn node representation on graphs in a self-supervised way. Specifically, we carefully design a series of node-centered regional subgraphs of the central node. Then, the mutual information between different subgraphs of the same node is maximized by contrastive loss. Experiments on various real-world datasets and different downstream tasks demonstrate that our model has achieved state-of-the-art results.

FadMan: Federated Anomaly Detection across Multiple Attributed Networks

Anomaly subgraph detection has been widely used in various applications, ranging from cyber attack in computer networks to malicious activities in social networks. Despite an increasing need for federated anomaly detection across multiple attributed networks, only a limited number of approaches are available for this problem. Federated anomaly detection faces two major challenges. One is that isolated data in most industries are restricted share with others for data privacy and security. The other is most of the centralized approaches training based on data integration. The main idea of federated anomaly detection is aligning private anomalies from local data owners on the public anomalies from the attributed network in the server through public anomalies to federate local anomalies. In each private attributed network, the detected anomaly subgraph is aligned with an anomaly subgraph in the public attributed network. The significant public anomaly subgraphs are selected for federated private anomalies while preventing local private data leakage. The proposed algorithm FadMan is a vertical federated learning framework for public node aligned with many private nodes of different features, and is validated on two tasks correlated anomaly detection on multiple attributed networks and anomaly detection on an attributeless network using five real-world datasets. In the first scenario, FadMan outperforms competitive methods by at least 12% accuracy at 10% noise level. In the second scenario, by analyzing the distribution of abnormal nodes, we find that the nodes of traffic anomalies are associated with the event of postgraduate entrance examination on the same day.

DHEN: A Deep and Hierarchical Ensemble Network for Large-Scale Click-Through Rate Prediction

Learning feature interactions is important to the model performance of online advertising services. As a result, extensive efforts have been devoted to designing effective architectures to learn feature interactions. However, we observe that the practical performance of those designs can vary from dataset to dataset, even when the order of interactions claimed to be captured is the same. That indicates different designs may have different advantages and the interactions captured by them have non-overlapping information. Motivated by this observation, we propose DHEN - a deep and hierarchical ensemble architecture that can leverage strengths of heterogeneous interaction modules and learn a hierarchy of the interactions under different orders. To overcome the challenge brought by DHEN's deeper and multi-layer structure in training, we propose a novel co-designed training system that can further improve the training efficiency of DHEN. Experiments of DHEN on large-scale dataset from CTR prediction tasks attained 0.27\% improvement on the Normalized Entropy (NE) of prediction and 1.2x better training throughput than state-of-the-art baseline, demonstrating their effectiveness in practice.

Representation Learning on Heterostructures via Heterogeneous Anonymous Walks

Capturing structural similarity has been a hot topic in the field of network embedding recently due to its great help in understanding the node functions and behaviors. However, existing works have paid very much attention to learning structures on homogeneous networks while the related study on heterogeneous networks is still a void. In this paper, we try to take the first step for representation learning on heterostructures, which is very challenging due to their highly diverse combinations of node types and underlying structures. To effectively distinguish diverse heterostructures, we firstly propose a theoretically guaranteed technique called heterogeneous anonymous walk (HAW) and its variant coarse HAW (CHAW). Then, we devise the heterogeneous anonymous walk embedding (HAWE) and its variant coarse HAWE in a data-driven manner to circumvent using an extremely large number of possible walks and train embeddings by predicting occurring walks in the neighborhood of each node. Finally, we design and apply extensive and illustrative experiments on synthetic and real-world networks to build a benchmark on heterostructure learning and evaluate the effectiveness of our methods. The results demonstrate our methods achieve outstanding performance compared with both homogeneous and heterogeneous classic methods, and can be applied on large-scale networks.

Which Hyperparameters to Optimise? An Investigation of Evolutionary Hyperparameter Optimisation in Graph Neural Network For Molecular Property Prediction

Recently, the study of graph neural network (GNN) has attracted much attention and achieved promising performance in molecular property prediction. Most GNNs for molecular property prediction are proposed based on the idea of learning the representations for the nodes by aggregating the information of their neighbor nodes (e.g. atoms). Then, the representations can be passed to subsequent layers to deal with individual downstream tasks. Therefore, the architectures of GNNs can be considered as being composed of two core parts: graph-related layers and task-specific layers. Facing real-world molecular problems, the hyperparameter optimization for those layers are vital. Hyperparameter optimization (HPO) becomes expensive in this situation because evaluating candidate solutions requires massive computational resources to train and validate models. Furthermore, a larger search space often makes the HPO problems more challenging. In this research, we focus on the impact of selecting two types of GNN hyperparameters, those belonging to graph-related layers and those of task-specific layers, on the performance of GNN for molecular property prediction. In our experiments. we employed a state-of-the-art evolutionary algorithm (i.e., CMA-ES) for HPO. The results reveal that optimizing the two types of hyperparameters separately can gain the improvements on GNNs' performance, but optimising both types of hyperparameters simultaneously will lead to predominant improvements. Meanwhile, our study also further confirms the importance of HPO for GNNs in molecular property prediction problems.

Which Hyperparameters to Optimise? An Investigation of Evoluationary Hyperaprameter Optimisation in Graph Neural Network For Molecular Property Prediction

Recently, the study of graph neural network (GNN) has attracted much attention and achieved promising performance in molecular property prediction. Most GNNs for molecular property prediction are proposed based on the idea of learning the representations for the nodes by aggregating the information of their neighbor nodes (e.g. atoms). Then, the representations can be passed to subsequent layers to deal with individual downstream tasks. Therefore, the architectures of GNNs can be considered as being composed of two core parts: graph-related layers and task-specific layers. Facing real-world molecular problems, the hyperparameter optimization for those layers are vital. Hyperparameter optimization (HPO) becomes expensive in this situation because evaluating candidate solutions requires massive computational resources to train and validate models. Furthermore, a larger search space often makes the HPO problems more challenging. In this research, we focus on the impact of selecting two types of GNN hyperparameters, those belonging to graph-related layers and those of task-specific layers, on the performance of GNN for molecular property prediction. In our experiments. we employed a state-of-the-art evolutionary algorithm (i.e., CMA-ES) for HPO. The results reveal that optimizing the two types of hyperparameters separately can gain the improvements on GNNs' performance, but optimising both types of hyperparameters simultaneously will lead to predominant improvements. Meanwhile, our study also further confirms the importance of HPO for GNNs in molecular property prediction problems.

A Genetic Algorithm with Tree-structured Mutation for Hyperparameter Optimisation of Graph Neural Networks

In recent years, graph neural networks (GNNs) have gained increasing attention, as they possess excellent capability of processing graph-related problems. In practice, hyperparameter optimisation (HPO) is critical for GNNs to achieve satisfactory results, but this process is costly because the evaluations of different hyperparameter settings require excessively training many GNNs. Many approaches have been proposed for HPO which aims to identify promising hyperparameters efficiently. In particular, genetic algorithm (GA) for HPO has been explored, which treats GNNs as a black-box model, of which only the outputs can be observed given a set of hyperparameters. However, because GNN models are extremely sophisticated and the evaluations of hyperparameters on GNNs are expensive, GA requires advanced techniques to balance the exploration and exploitation of the search and make the optimisation more effective given limited computational resources. Therefore, we proposed a tree-structured mutation strategy for GA to alleviate this issue. Meanwhile, we reviewed the recent HPO works which gives the room to the idea of tree-structure to develop, and we hope our approach can further improve these HPO methods in the future.