Graph classification, aiming at learning the graph-level representations for effective class assignments, has received outstanding achievements, which heavily relies on high-quality datasets that have balanced class distribution. In fact, most real-world graph data naturally presents a long-tailed form, where the head classes occupy much more samples than the tail classes, it thus is essential to study the graph-level classification over long-tailed data while still remaining largely unexplored. However, most existing long-tailed learning methods in visions fail to jointly optimize the representation learning and classifier training, as well as neglect the mining of the hard-to-classify classes. Directly applying existing methods to graphs may lead to sub-optimal performance, since the model trained on graphs would be more sensitive to the long-tailed distribution due to the complex topological characteristics. Hence, in this paper, we propose a novel long-tailed graph-level classification framework via Collaborative Multi-expert Learning (CoMe) to tackle the problem. To equilibrate the contributions of head and tail classes, we first develop balanced contrastive learning from the view of representation learning, and then design an individual-expert classifier training based on hard class mining. In addition, we execute gated fusion and disentangled knowledge distillation among the multiple experts to promote the collaboration in a multi-expert framework. Comprehensive experiments are performed on seven widely-used benchmark datasets to demonstrate the superiority of our method CoMe over state-of-the-art baselines.
Graph classification is a crucial task in many real-world multimedia applications, where graphs can represent various multimedia data types such as images, videos, and social networks. Previous efforts have applied graph neural networks (GNNs) in balanced situations where the class distribution is balanced. However, real-world data typically exhibit long-tailed class distributions, resulting in a bias towards the head classes when using GNNs and limited generalization ability over the tail classes. Recent approaches mainly focus on re-balancing different classes during model training, which fails to explicitly introduce new knowledge and sacrifices the performance of the head classes. To address these drawbacks, we propose a novel framework called Retrieval Augmented Hybrid Network (RAHNet) to jointly learn a robust feature extractor and an unbiased classifier in a decoupled manner. In the feature extractor training stage, we develop a graph retrieval module to search for relevant graphs that directly enrich the intra-class diversity for the tail classes. Moreover, we innovatively optimize a category-centered supervised contrastive loss to obtain discriminative representations, which is more suitable for long-tailed scenarios. In the classifier fine-tuning stage, we balance the classifier weights with two weight regularization techniques, i.e., Max-norm and weight decay. Experiments on various popular benchmarks verify the superiority of the proposed method against state-of-the-art approaches.
Node classification on graphs is a significant task with a wide range of applications, including social analysis and anomaly detection. Even though graph neural networks (GNNs) have produced promising results on this task, current techniques often presume that label information of nodes is accurate, which may not be the case in real-world applications. To tackle this issue, we investigate the problem of learning on graphs with label noise and develop a novel approach dubbed Consistent Graph Neural Network (CGNN) to solve it. Specifically, we employ graph contrastive learning as a regularization term, which promotes two views of augmented nodes to have consistent representations. Since this regularization term cannot utilize label information, it can enhance the robustness of node representations to label noise. Moreover, to detect noisy labels on the graph, we present a sample selection technique based on the homophily assumption, which identifies noisy nodes by measuring the consistency between the labels with their neighbors. Finally, we purify these confident noisy labels to permit efficient semantic graph learning. Extensive experiments on three well-known benchmark datasets demonstrate the superiority of our CGNN over competing approaches.
Graph neural networks have pushed state-of-the-arts in graph classifications recently. Typically, these methods are studied within the context of supervised end-to-end training, which necessities copious task-specific labels. However, in real-world circumstances, labeled data could be limited, and there could be a massive corpus of unlabeled data, even from unknown classes as a complementary. Towards this end, we study the problem of semi-supervised universal graph classification, which not only identifies graph samples which do not belong to known classes, but also classifies the remaining samples into their respective classes. This problem is challenging due to a severe lack of labels and potential class shifts. In this paper, we propose a novel graph neural network framework named UGNN, which makes the best of unlabeled data from the subgraph perspective. To tackle class shifts, we estimate the certainty of unlabeled graphs using multiple subgraphs, which facilities the discovery of unlabeled data from unknown categories. Moreover, we construct semantic prototypes in the embedding space for both known and unknown categories and utilize posterior prototype assignments inferred from the Sinkhorn-Knopp algorithm to learn from abundant unlabeled graphs across different subgraph views. Extensive experiments on six datasets verify the effectiveness of UGNN in different settings.
Generative pre-trained Transformer (GPT) has demonstrates its great success in natural language processing and related techniques have been adapted into molecular modeling. Considering that text is the most important record for scientific discovery, in this paper, we propose MolXPT, a unified language model of text and molecules pre-trained on SMILES (a sequence representation of molecules) wrapped by text. Briefly, we detect the molecule names in each sequence and replace them to the corresponding SMILES. In this way, the SMILES could leverage the information from surrounding text, and vice versa. The above wrapped sequences, text sequences from PubMed and SMILES sequences from PubChem are all fed into a language model for pre-training. Experimental results demonstrate that MolXPT outperforms strong baselines of molecular property prediction on MoleculeNet, performs comparably to the best model in text-molecule translation while using less than half of its parameters, and enables zero-shot molecular generation without finetuning.
This paper studies semi-supervised graph classification, a crucial task with a wide range of applications in social network analysis and bioinformatics. Recent works typically adopt graph neural networks to learn graph-level representations for classification, failing to explicitly leverage features derived from graph topology (e.g., paths). Moreover, when labeled data is scarce, these methods are far from satisfactory due to their insufficient topology exploration of unlabeled data. We address the challenge by proposing a novel semi-supervised framework called Twin Graph Neural Network (TGNN). To explore graph structural information from complementary views, our TGNN has a message passing module and a graph kernel module. To fully utilize unlabeled data, for each module, we calculate the similarity of each unlabeled graph to other labeled graphs in the memory bank and our consistency loss encourages consistency between two similarity distributions in different embedding spaces. The two twin modules collaborate with each other by exchanging instance similarity knowledge to fully explore the structure information of both labeled and unlabeled data. We evaluate our TGNN on various public datasets and show that it achieves strong performance.
Graph representation learning aims to effectively encode high-dimensional sparse graph-structured data into low-dimensional dense vectors, which is a fundamental task that has been widely studied in a range of fields, including machine learning and data mining. Classic graph embedding methods follow the basic idea that the embedding vectors of interconnected nodes in the graph can still maintain a relatively close distance, thereby preserving the structural information between the nodes in the graph. However, this is sub-optimal due to: (i) traditional methods have limited model capacity which limits the learning performance; (ii) existing techniques typically rely on unsupervised learning strategies and fail to couple with the latest learning paradigms; (iii) representation learning and downstream tasks are dependent on each other which should be jointly enhanced. With the remarkable success of deep learning, deep graph representation learning has shown great potential and advantages over shallow (traditional) methods, there exist a large number of deep graph representation learning techniques have been proposed in the past decade, especially graph neural networks. In this survey, we conduct a comprehensive survey on current deep graph representation learning algorithms by proposing a new taxonomy of existing state-of-the-art literature. Specifically, we systematically summarize the essential components of graph representation learning and categorize existing approaches by the ways of graph neural network architectures and the most recent advanced learning paradigms. Moreover, this survey also provides the practical and promising applications of deep graph representation learning. Last but not least, we state new perspectives and suggest challenging directions which deserve further investigations in the future.
Sequential recommendation aims at understanding user preference by capturing successive behavior correlations, which are usually represented as the item purchasing sequences based on their past interactions. Existing efforts generally predict the next item via modeling the sequential patterns. Despite effectiveness, there exist two natural deficiencies: (i) user preference is dynamic in nature, and the evolution of collaborative signals is often ignored; and (ii) the observed interactions are often irregularly-sampled, while existing methods model item transitions assuming uniform intervals. Thus, how to effectively model and predict the underlying dynamics for user preference becomes a critical research problem. To tackle the above challenges, in this paper, we focus on continuous-time sequential recommendation and propose a principled graph ordinary differential equation framework named GDERec. Technically, GDERec is characterized by an autoregressive graph ordinary differential equation consisting of two components, which are parameterized by two tailored graph neural networks (GNNs) respectively to capture user preference from the perspective of hybrid dynamical systems. The two customized GNNs are trained alternately in an autoregressive manner to track the evolution of the underlying system from irregular observations, and thus learn effective representations of users and items beneficial to the sequential recommendation. Extensive experiments on five benchmark datasets demonstrate the superiority of our model over various state-of-the-art recommendation methods.
Next Point-of-Interest (POI) recommendation is a critical task in location-based services that aim to provide personalized suggestions for the user's next destination. Previous works on POI recommendation have laid focused on modeling the user's spatial preference. However, existing works that leverage spatial information are only based on the aggregation of users' previous visited positions, which discourages the model from recommending POIs in novel areas. This trait of position-based methods will harm the model's performance in many situations. Additionally, incorporating sequential information into the user's spatial preference remains a challenge. In this paper, we propose Diff-POI: a Diffusion-based model that samples the user's spatial preference for the next POI recommendation. Inspired by the wide application of diffusion algorithm in sampling from distributions, Diff-POI encodes the user's visiting sequence and spatial character with two tailor-designed graph encoding modules, followed by a diffusion-based sampling strategy to explore the user's spatial visiting trends. We leverage the diffusion process and its reversed form to sample from the posterior distribution and optimized the corresponding score function. We design a joint training and inference framework to optimize and evaluate the proposed Diff-POI. Extensive experiments on four real-world POI recommendation datasets demonstrate the superiority of our Diff-POI over state-of-the-art baseline methods. Further ablation and parameter studies on Diff-POI reveal the functionality and effectiveness of the proposed diffusion-based sampling strategy for addressing the limitations of existing methods.