Todyformer: Towards Holistic Dynamic Graph Transformers with Structure-Aware Tokenization

Temporal Graph Neural Networks have garnered substantial attention for their capacity to model evolving structural and temporal patterns while exhibiting impressive performance. However, it is known that these architectures are encumbered by issues that constrain their performance, such as over-squashing and over-smoothing. Meanwhile, Transformers have demonstrated exceptional computational capacity to effectively address challenges related to long-range dependencies. Consequently, we introduce Todyformer-a novel Transformer-based neural network tailored for dynamic graphs. It unifies the local encoding capacity of Message-Passing Neural Networks (MPNNs) with the global encoding of Transformers through i) a novel patchifying paradigm for dynamic graphs to improve over-squashing, ii) a structure-aware parametric tokenization strategy leveraging MPNNs, iii) a Transformer with temporal positional-encoding to capture long-range dependencies, and iv) an encoding architecture that alternates between local and global contextualization, mitigating over-smoothing in MPNNs. Experimental evaluations on public benchmark datasets demonstrate that Todyformer consistently outperforms the state-of-the-art methods for downstream tasks. Furthermore, we illustrate the underlying aspects of the proposed model in effectively capturing extensive temporal dependencies in dynamic graphs.

SCGG: A Deep Structure-Conditioned Graph Generative Model

Deep learning-based graph generation approaches have remarkable capacities for graph data modeling, allowing them to solve a wide range of real-world problems. Making these methods able to consider different conditions during the generation procedure even increases their effectiveness by empowering them to generate new graph samples that meet the desired criteria. This paper presents a conditional deep graph generation method called SCGG that considers a particular type of structural conditions. Specifically, our proposed SCGG model takes an initial subgraph and autoregressively generates new nodes and their corresponding edges on top of the given conditioning substructure. The architecture of SCGG consists of a graph representation learning network and an autoregressive generative model, which is trained end-to-end. Using this model, we can address graph completion, a rampant and inherently difficult problem of recovering missing nodes and their associated edges of partially observed graphs. Experimental results on both synthetic and real-world datasets demonstrate the superiority of our method compared with state-of-the-art baselines.

CCGG: A Deep Autoregressive Model for Class-Conditional Graph Generation

Graph data structures are fundamental for studying connected entities. With an increase in the number of applications where data is represented as graphs, the problem of graph generation has recently become a hot topic in many signal processing areas. However, despite its significance, conditional graph generation that creates graphs with desired features is relatively less explored in previous studies. This paper addresses the problem of class-conditional graph generation that uses class labels as generation constraints by introducing the Class Conditioned Graph Generator (CCGG). We built CCGG by adding the class information as an additional input to a graph generator model and including a classification loss in its total loss along with a gradient passing trick. Our experiments show that CCGG outperforms existing conditional graph generation methods on various datasets. It also manages to maintain the quality of the generated graphs in terms of distribution-based evaluation metrics.

Deep Graph Generators: A Survey

Deep generative models have achieved great success in areas such as image, speech, and natural language processing in the past few years. Thanks to the advances in graph-based deep learning, and in particular graph representation learning, deep graph generation methods have recently emerged with new applications ranging from discovering novel molecular structures to modeling social networks. This paper conducts a comprehensive survey on deep learning-based graph generation approaches and classifies them into five broad categories, namely, autoregressive, autoencoder-based, RL-based, adversarial, and flow-based graph generators, providing the readers a detailed description of the methods in each class. We also present publicly available source codes, commonly used datasets, and the most widely utilized evaluation metrics. Finally, we highlight the existing challenges and discuss future research directions.