Exploring the Potential of Large Language Models in Graph Generation

Large language models (LLMs) have achieved great success in many fields, and recent works have studied exploring LLMs for graph discriminative tasks such as node classification. However, the abilities of LLMs for graph generation remain unexplored in the literature. Graph generation requires the LLM to generate graphs with given properties, which has valuable real-world applications such as drug discovery, while tends to be more challenging. In this paper, we propose LLM4GraphGen to explore the ability of LLMs for graph generation with systematical task designs and extensive experiments. Specifically, we propose several tasks tailored with comprehensive experiments to address key questions regarding LLMs' understanding of different graph structure rules, their ability to capture structural type distributions, and their utilization of domain knowledge for property-based graph generation. Our evaluations demonstrate that LLMs, particularly GPT-4, exhibit preliminary abilities in graph generation tasks, including rule-based and distribution-based generation. We also observe that popular prompting methods, such as few-shot and chain-of-thought prompting, do not consistently enhance performance. Besides, LLMs show potential in generating molecules with specific properties. These findings may serve as foundations for designing good LLMs based models for graph generation and provide valuable insights and further research.

Unsupervised Graph Neural Architecture Search with Disentangled Self-supervision

The existing graph neural architecture search (GNAS) methods heavily rely on supervised labels during the search process, failing to handle ubiquitous scenarios where supervisions are not available. In this paper, we study the problem of unsupervised graph neural architecture search, which remains unexplored in the literature. The key problem is to discover the latent graph factors that drive the formation of graph data as well as the underlying relations between the factors and the optimal neural architectures. Handling this problem is challenging given that the latent graph factors together with architectures are highly entangled due to the nature of the graph and the complexity of the neural architecture search process. To address the challenge, we propose a novel Disentangled Self-supervised Graph Neural Architecture Search (DSGAS) model, which is able to discover the optimal architectures capturing various latent graph factors in a self-supervised fashion based on unlabeled graph data. Specifically, we first design a disentangled graph super-network capable of incorporating multiple architectures with factor-wise disentanglement, which are optimized simultaneously. Then, we estimate the performance of architectures under different factors by our proposed self-supervised training with joint architecture-graph disentanglement. Finally, we propose a contrastive search with architecture augmentations to discover architectures with factor-specific expertise. Extensive experiments on 11 real-world datasets demonstrate that the proposed model is able to achieve state-of-the-art performance against several baseline methods in an unsupervised manner.

Spectral Invariant Learning for Dynamic Graphs under Distribution Shifts

Dynamic graph neural networks (DyGNNs) currently struggle with handling distribution shifts that are inherent in dynamic graphs. Existing work on DyGNNs with out-of-distribution settings only focuses on the time domain, failing to handle cases involving distribution shifts in the spectral domain. In this paper, we discover that there exist cases with distribution shifts unobservable in the time domain while observable in the spectral domain, and propose to study distribution shifts on dynamic graphs in the spectral domain for the first time. However, this investigation poses two key challenges: i) it is non-trivial to capture different graph patterns that are driven by various frequency components entangled in the spectral domain; and ii) it remains unclear how to handle distribution shifts with the discovered spectral patterns. To address these challenges, we propose Spectral Invariant Learning for Dynamic Graphs under Distribution Shifts (SILD), which can handle distribution shifts on dynamic graphs by capturing and utilizing invariant and variant spectral patterns. Specifically, we first design a DyGNN with Fourier transform to obtain the ego-graph trajectory spectrums, allowing the mixed dynamic graph patterns to be transformed into separate frequency components. We then develop a disentangled spectrum mask to filter graph dynamics from various frequency components and discover the invariant and variant spectral patterns. Finally, we propose invariant spectral filtering, which encourages the model to rely on invariant patterns for generalization under distribution shifts. Experimental results on synthetic and real-world dynamic graph datasets demonstrate the superiority of our method for both node classification and link prediction tasks under distribution shifts.

Class Information Guided Reconstruction for Automatic Modulation Open-Set Recognition

Automatic Modulation Recognition (AMR) is a crucial technology in the domains of radar and communications. Traditional AMR approaches assume a closed-set scenario, where unknown samples are forcibly misclassified into known classes, leading to serious consequences for situation awareness and threat assessment. To address this issue, Automatic Modulation Open-set Recognition (AMOSR) defines two tasks as Known Class Classification (KCC) and Unknown Class Identification (UCI). However, AMOSR faces core challenges in terms of inappropriate decision boundaries and sparse feature distributions. To overcome the aforementioned challenges, we propose a Class Information guided Reconstruction (CIR) framework, which leverages reconstruction losses to distinguish known and unknown classes. To enhance distinguishability, we design Class Conditional Vectors (CCVs) to match the latent representations extracted from input samples, achieving perfect reconstruction for known samples while yielding poor results for unknown ones. We also propose a Mutual Information (MI) loss function to ensure reliable matching, with upper and lower bounds of MI derived for tractable optimization and mathematical proofs provided. The mutually beneficial CCVs and MI facilitate the CIR attaining optimal UCI performance without compromising KCC accuracy, especially in scenarios with a higher proportion of unknown classes. Additionally, a denoising module is introduced before reconstruction, enabling the CIR to achieve a significant performance improvement at low SNRs. Experimental results on simulated and measured signals validate the effectiveness and the robustness of the proposed method.

Out-of-Distribution Generalized Dynamic Graph Neural Network with Disentangled Intervention and Invariance Promotion

Dynamic graph neural networks (DyGNNs) have demonstrated powerful predictive abilities by exploiting graph structural and temporal dynamics. However, the existing DyGNNs fail to handle distribution shifts, which naturally exist in dynamic graphs, mainly because the patterns exploited by DyGNNs may be variant with respect to labels under distribution shifts. In this paper, we propose Disentangled Intervention-based Dynamic graph Attention networks with Invariance Promotion (I-DIDA) to handle spatio-temporal distribution shifts in dynamic graphs by discovering and utilizing invariant patterns, i.e., structures and features whose predictive abilities are stable across distribution shifts. Specifically, we first propose a disentangled spatio-temporal attention network to capture the variant and invariant patterns. By utilizing the disentangled patterns, we design a spatio-temporal intervention mechanism to create multiple interventional distributions and an environment inference module to infer the latent spatio-temporal environments, and minimize the variance of predictions among these intervened distributions and environments, so that our model can make predictions based on invariant patterns with stable predictive abilities under distribution shifts. Extensive experiments demonstrate the superiority of our method over state-of-the-art baselines under distribution shifts. Our work is the first study of spatio-temporal distribution shifts in dynamic graphs, to the best of our knowledge.

Environment-Aware Dynamic Graph Learning for Out-of-Distribution Generalization

Dynamic graph neural networks (DGNNs) are increasingly pervasive in exploiting spatio-temporal patterns on dynamic graphs. However, existing works fail to generalize under distribution shifts, which are common in real-world scenarios. As the generation of dynamic graphs is heavily influenced by latent environments, investigating their impacts on the out-of-distribution (OOD) generalization is critical. However, it remains unexplored with the following two major challenges: (1) How to properly model and infer the complex environments on dynamic graphs with distribution shifts? (2) How to discover invariant patterns given inferred spatio-temporal environments? To solve these challenges, we propose a novel Environment-Aware dynamic Graph LEarning (EAGLE) framework for OOD generalization by modeling complex coupled environments and exploiting spatio-temporal invariant patterns. Specifically, we first design the environment-aware EA-DGNN to model environments by multi-channel environments disentangling. Then, we propose an environment instantiation mechanism for environment diversification with inferred distributions. Finally, we discriminate spatio-temporal invariant patterns for out-of-distribution prediction by the invariant pattern recognition mechanism and perform fine-grained causal interventions node-wisely with a mixture of instantiated environment samples. Experiments on real-world and synthetic dynamic graph datasets demonstrate the superiority of our method against state-of-the-art baselines under distribution shifts. To the best of our knowledge, we are the first to study OOD generalization on dynamic graphs from the environment learning perspective.

Disentangled Representation Learning with Large Language Models for Text-Attributed Graphs

Text-attributed graphs (TAGs) are prevalent on the web and research over TAGs such as citation networks, e-commerce networks and social networks has attracted considerable attention in the web community. Recently, large language models (LLMs) have demonstrated exceptional capabilities across a wide range of tasks. However, the existing works focus on harnessing the potential of LLMs solely relying on prompts to convey graph structure information to LLMs, thus suffering from insufficient understanding of the complex structural relationships within TAGs. To address this problem, in this paper we present the Disentangled Graph-Text Learner (DGTL) model, which is able to enhance the reasoning and predicting capabilities of LLMs for TAGs. Our proposed DGTL model incorporates graph structure information through tailored disentangled graph neural network (GNN) layers, enabling LLMs to capture the intricate relationships hidden in text-attributed graphs from multiple structural factors. Furthermore, DGTL operates with frozen pre-trained LLMs, reducing computational costs and allowing much more flexibility in combining with different LLM models. Experimental evaluations demonstrate the effectiveness of the proposed DGTL model on achieving superior or comparable performance over state-of-the-art baselines. Additionally, we also demonstrate that our DGTL model can offer natural language explanations for predictions, thereby significantly enhancing model interpretability.

LLM4DyG: Can Large Language Models Solve Problems on Dynamic Graphs?

In an era marked by the increasing adoption of Large Language Models (LLMs) for various tasks, there is a growing focus on exploring LLMs' capabilities in handling web data, particularly graph data. Dynamic graphs, which capture temporal network evolution patterns, are ubiquitous in real-world web data. Evaluating LLMs' competence in understanding spatial-temporal information on dynamic graphs is essential for their adoption in web applications, which remains unexplored in the literature. In this paper, we bridge the gap via proposing to evaluate LLMs' spatial-temporal understanding abilities on dynamic graphs, to the best of our knowledge, for the first time. Specifically, we propose the LLM4DyG benchmark, which includes nine specially designed tasks considering the capability evaluation of LLMs from both temporal and spatial dimensions. Then, we conduct extensive experiments to analyze the impacts of different data generators, data statistics, prompting techniques, and LLMs on the model performance. Finally, we propose Disentangled Spatial-Temporal Thoughts (DST2) for LLMs on dynamic graphs to enhance LLMs' spatial-temporal understanding abilities. Our main observations are: 1) LLMs have preliminary spatial-temporal understanding abilities on dynamic graphs, 2) Dynamic graph tasks show increasing difficulties for LLMs as the graph size and density increase, while not sensitive to the time span and data generation mechanism, 3) the proposed DST2 prompting method can help to improve LLMs' spatial-temporal understanding abilities on dynamic graphs for most tasks. The data and codes will be open-sourced at publication time.

Large Graph Models: A Perspective

Large models have emerged as the most recent groundbreaking achievements in artificial intelligence, and particularly machine learning. However, when it comes to graphs, large models have not achieved the same level of success as in other fields, such as natural language processing and computer vision. In order to promote applying large models for graphs forward, we present a perspective paper to discuss the challenges and opportunities associated with developing large graph models. First, we discuss the desired characteristics of large graph models. Then, we present detailed discussions from three key perspectives: representation basis, graph data, and graph models. In each category, we provide a brief overview of recent advances and highlight the remaining challenges together with our visions. Finally, we discuss valuable applications of large graph models. We believe this perspective paper is able to encourage further investigations into large graph models, ultimately pushing us one step closer towards artificial general intelligence (AGI).