Variational quantum algorithms, such as the Recursive Quantum Approximate Optimization Algorithm (RQAOA), have become increasingly popular, offering promising avenues for employing Noisy Intermediate-Scale Quantum devices to address challenging combinatorial optimization tasks like the maximum cut problem. In this study, we utilize an evolutionary algorithm equipped with a unique fitness function. This approach targets hard maximum cut instances within the latent space of a Graph Autoencoder, identifying those that pose significant challenges or are particularly tractable for RQAOA, in contrast to the classic Goemans and Williamson algorithm. Our findings not only delineate the distinct capabilities and limitations of each algorithm but also expand our understanding of RQAOA's operational limits. Furthermore, the diverse set of graphs we have generated serves as a crucial benchmarking asset, emphasizing the need for more advanced algorithms to tackle combinatorial optimization challenges. Additionally, our results pave the way for new avenues in graph generation research, offering exciting opportunities for future explorations.
Networks are popular for representing complex data. In particular, differentially private synthetic networks are much in demand for method and algorithm development. The network generator should be easy to implement and should come with theoretical guarantees. Here we start with complex data as input and jointly provide a network representation as well as a synthetic network generator. Using a random connection model, we devise an effective algorithmic approach for generating attributed synthetic graphs which is $\epsilon$-differentially private at the vertex level, while preserving utility under an appropriate notion of distance which we develop. We provide theoretical guarantees for the accuracy of the private synthetic graphs using the fused Gromov-Wasserstein distance, which extends the Wasserstein metric to structured data. Our method draws inspiration from the PSMM method of \citet{he2023}.
Graph generation is a critical yet challenging task as empirical analyses require a deep understanding of complex, non-Euclidean structures. Although diffusion models have recently made significant achievements in graph generation, these models typically adapt from the frameworks designed for image generation, making them ill-suited for capturing the topological properties of graphs. In this work, we propose a novel Higher-order Guided Diffusion (HOG-Diff) model that follows a coarse-to-fine generation curriculum and is guided by higher-order information, enabling the progressive generation of plausible graphs with inherent topological structures. We further prove that our model exhibits a stronger theoretical guarantee than classical diffusion frameworks. Extensive experiments on both molecular and generic graph generation tasks demonstrate that our method consistently outperforms or remains competitive with state-of-the-art baselines. Our code is available at https://github.com/Yiminghh/HOG-Diff.
Diffusion models have gained popularity in graph generation tasks; however, the extent of their expressivity concerning the graph distributions they can learn is not fully understood. Unlike models in other domains, popular backbones for graph diffusion models, such as Graph Transformers, do not possess universal expressivity to accurately model the distribution scores of complex graph data. Our work addresses this limitation by focusing on the frequency of specific substructures as a key characteristic of target graph distributions. When evaluating existing models using this metric, we find that they fail to maintain the distribution of substructure counts observed in the training set when generating new graphs. To address this issue, we establish a theoretical connection between the expressivity of Graph Neural Networks (GNNs) and the overall performance of graph diffusion models, demonstrating that more expressive GNN backbones can better capture complex distribution patterns. By integrating advanced GNNs into the backbone architecture, we achieve significant improvements in substructure generation.
Graph generative models often face a critical trade-off between learning complex distributions and achieving fast generation speed. We introduce Autoregressive Noisy Filtration Modeling (ANFM), a novel approach that addresses both challenges. ANFM leverages filtration, a concept from topological data analysis, to transform graphs into short sequences of monotonically increasing subgraphs. This formulation extends the sequence families used in previous autoregressive models. To learn from these sequences, we propose a novel autoregressive graph mixer model. Our experiments suggest that exposure bias might represent a substantial hurdle in autoregressive graph generation and we introduce two mitigation strategies to address it: noise augmentation and a reinforcement learning approach. Incorporating these techniques leads to substantial performance gains, making ANFM competitive with state-of-the-art diffusion models across diverse synthetic and real-world datasets. Notably, ANFM produces remarkably short sequences, achieving a 100-fold speedup in generation time compared to diffusion models. This work marks a significant step toward high-throughput graph generation.
We introduce AutoGraph, a novel autoregressive framework for generating large attributed graphs using decoder-only transformers. At the core of our approach is a reversible "flattening" process that transforms graphs into random sequences. By sampling and learning from these sequences, AutoGraph enables transformers to model and generate complex graph structures in a manner akin to natural language. In contrast to diffusion models that rely on computationally intensive node features, our approach operates exclusively on these sequences. The sampling complexity and sequence length scale linearly with the number of edges, making AutoGraph highly scalable for generating large sparse graphs. Empirically, AutoGraph achieves state-of-the-art performance across diverse synthetic and molecular graph generation benchmarks, while delivering a 100-fold generation and a 3-fold training speedup compared to leading diffusion models. Additionally, it demonstrates promising transfer capabilities and supports substructure-conditioned generation without additional fine-tuning. By extending language modeling techniques to graph generation, this work paves the way for developing graph foundation models.
Scene Graph Generation(SGG) is a scene understanding task that aims at identifying object entities and reasoning their relationships within a given image. In contrast to prevailing two-stage methods based on a large object detector (e.g., Faster R-CNN), one-stage methods integrate a fixed-size set of learnable queries to jointly reason relational triplets <subject, predicate, object>. This paradigm demonstrates robust performance with significantly reduced parameters and computational overhead. However, the challenge in one-stage methods stems from the issue of weak entanglement, wherein entities involved in relationships require both coupled features shared within triplets and decoupled visual features. Previous methods either adopt a single decoder for coupled triplet feature modeling or multiple decoders for separate visual feature extraction but fail to consider both. In this paper, we introduce UniQ, a Unified decoder with task-specific Queries architecture, where task-specific queries generate decoupled visual features for subjects, objects, and predicates respectively, and unified decoder enables coupled feature modeling within relational triplets. Experimental results on the Visual Genome dataset demonstrate that UniQ has superior performance to both one-stage and two-stage methods.
Recent advances in Graph Neural Networks (GNNs) have revolutionized graph-structured data modeling, yet traditional GNNs struggle with complex heterogeneous structures prevalent in real-world scenarios. Despite progress in handling heterogeneous interactions, two fundamental challenges persist: noisy data significantly compromising embedding quality and learning performance, and existing methods' inability to capture intricate semantic transitions among heterogeneous relations, which impacts downstream predictions. To address these fundamental issues, we present the Heterogeneous Graph Diffusion Model (DiffGraph), a pioneering framework that introduces an innovative cross-view denoising strategy. This advanced approach transforms auxiliary heterogeneous data into target semantic spaces, enabling precise distillation of task-relevant information. At its core, DiffGraph features a sophisticated latent heterogeneous graph diffusion mechanism, implementing a novel forward and backward diffusion process for superior noise management. This methodology achieves simultaneous heterogeneous graph denoising and cross-type transition, while significantly simplifying graph generation through its latent-space diffusion capabilities. Through rigorous experimental validation on both public and industrial datasets, we demonstrate that DiffGraph consistently surpasses existing methods in link prediction and node classification tasks, establishing new benchmarks for robustness and efficiency in heterogeneous graph processing. The model implementation is publicly available at: https://github.com/HKUDS/DiffGraph.
Graph generation is a critical task in numerous domains, including molecular design and social network analysis, due to its ability to model complex relationships and structured data. While most modern graph generative models utilize adjacency matrix representations, this work revisits an alternative approach that represents graphs as sequences of node set and edge set. We advocate for this approach due to its efficient encoding of graphs and propose a novel representation. Based on this representation, we introduce the Graph Generative Pre-trained Transformer (G2PT), an auto-regressive model that learns graph structures via next-token prediction. To further exploit G2PT's capabilities as a general-purpose foundation model, we explore fine-tuning strategies for two downstream applications: goal-oriented generation and graph property prediction. We conduct extensive experiments across multiple datasets. Results indicate that G2PT achieves superior generative performance on both generic graph and molecule datasets. Furthermore, G2PT exhibits strong adaptability and versatility in downstream tasks from molecular design to property prediction.
Analog circuits are crucial in modern electronic systems, and automating their design has attracted significant research interest. One of major challenges is topology synthesis, which determines circuit components and their connections. Recent studies explore large language models (LLM) for topology synthesis. However, the scenarios addressed by these studies do not align well with practical applications. Specifically, existing work uses vague design requirements as input and outputs an ideal model, but detailed structural requirements and device-level models are more practical. Moreover, current approaches either formulate topology synthesis as graph generation or Python code generation, whereas practical topology design is a complex process that demands extensive design knowledge. In this work, we propose AnalogXpert, a LLM-based agent aiming at solving practical topology synthesis problem by incorporating circuit design expertise into LLMs. First, we represent analog topology as SPICE code and introduce a subcircuit library to reduce the design space, in the same manner as experienced designers. Second, we decompose the problem into two sub-task (i.e., block selection and block connection) through the use of CoT and incontext learning techniques, to mimic the practical design process. Third, we introduce a proofreading strategy that allows LLMs to incrementally correct the errors in the initial design, akin to human designers who iteratively check and adjust the initial topology design to ensure accuracy. Finally, we construct a high-quality benchmark containing both real data (30) and synthetic data (2k). AnalogXpert achieves 40% and 23% success rates on the synthetic dataset and real dataset respectively, which is markedly better than those of GPT-4o (3% on both the synthetic dataset and the real dataset).
Open-vocabulary Scene Graph Generation (OV-SGG) overcomes the limitations of the closed-set assumption by aligning visual relationship representations with open-vocabulary textual representations. This enables the identification of novel visual relationships, making it applicable to real-world scenarios with diverse relationships. However, existing OV-SGG methods are constrained by fixed text representations, limiting diversity and accuracy in image-text alignment. To address these challenges, we propose the Relation-Aware Hierarchical Prompting (RAHP) framework, which enhances text representation by integrating subject-object and region-specific relation information. Our approach utilizes entity clustering to address the complexity of relation triplet categories, enabling the effective integration of subject-object information. Additionally, we utilize a large language model (LLM) to generate detailed region-aware prompts, capturing fine-grained visual interactions and improving alignment between visual and textual modalities. RAHP also introduces a dynamic selection mechanism within Vision-Language Models (VLMs), which adaptively selects relevant text prompts based on the visual content, reducing noise from irrelevant prompts. Extensive experiments on the Visual Genome and Open Images v6 datasets demonstrate that our framework consistently achieves state-of-the-art performance, demonstrating its effectiveness in addressing the challenges of open-vocabulary scene graph generation.
Efficient training of large-scale heterogeneous graphs is of paramount importance in real-world applications. However, existing approaches typically explore simplified models to mitigate resource and time overhead, neglecting the crucial aspect of simplifying large-scale heterogeneous graphs from the data-centric perspective. Addressing this gap, HGCond introduces graph condensation (GC) in heterogeneous graphs and generates a small condensed graph for efficient model training. Despite its efficacy in graph generation, HGCond encounters two significant limitations. The first is low effectiveness, HGCond excessively relies on the simplest relay model for the condensation procedure, which restricts the ability to exert powerful Heterogeneous Graph Neural Networks (HGNNs) with flexible condensation ratio and limits the generalization ability. The second is low efficiency, HGCond follows the existing GC methods designed for homogeneous graphs and leverages the sophisticated optimization paradigm, resulting in a time-consuming condensing procedure. In light of these challenges, we present the first Training \underline{Free} Heterogeneous Graph Condensation method, termed FreeHGC, facilitating both efficient and high-quality generation of heterogeneous condensed graphs. Specifically, we reformulate the heterogeneous graph condensation problem as a data selection issue, offering a new perspective for assessing and condensing representative nodes and edges in the heterogeneous graphs. By leveraging rich meta-paths, we introduce a new, high-quality heterogeneous data selection criterion to select target-type nodes. Furthermore, two training-free condensation strategies for heterogeneous graphs are designed to condense and synthesize other-types nodes effectively.
Integrating Large Language Models (LLMs) in healthcare diagnosis demands systematic frameworks that can handle complex medical scenarios while maintaining specialized expertise. We present KG4Diagnosis, a novel hierarchical multi-agent framework that combines LLMs with automated knowledge graph construction, encompassing 362 common diseases across medical specialties. Our framework mirrors real-world medical systems through a two-tier architecture: a general practitioner (GP) agent for initial assessment and triage, coordinating with specialized agents for in-depth diagnosis in specific domains. The core innovation lies in our end-to-end knowledge graph generation methodology, incorporating: (1) semantic-driven entity and relation extraction optimized for medical terminology, (2) multi-dimensional decision relationship reconstruction from unstructured medical texts, and (3) human-guided reasoning for knowledge expansion. KG4Diagnosis serves as an extensible foundation for specialized medical diagnosis systems, with capabilities to incorporate new diseases and medical knowledge. The framework's modular design enables seamless integration of domain-specific enhancements, making it valuable for developing targeted medical diagnosis systems. We provide architectural guidelines and protocols to facilitate adoption across medical contexts.
Recent advancements in graph representation learning have shifted attention towards dynamic graphs, which exhibit evolving topologies and features over time. The increased use of such graphs creates a paramount need for generative models suitable for applications such as data augmentation, obfuscation, and anomaly detection. However, there are few generative techniques that handle continuously changing temporal graph data; existing work largely relies on augmenting static graphs with additional temporal information to model dynamic interactions between nodes. In this work, we propose a fundamentally different approach: We instead directly model interactions as a joint probability of an edge forming between two nodes at a given time. This allows us to autoregressively generate new synthetic dynamic graphs in a largely assumption free, scalable, and inductive manner. We formalize this approach as DG-Gen, a generative framework for continuous time dynamic graphs, and demonstrate its effectiveness over five datasets. Our experiments demonstrate that DG-Gen not only generates higher fidelity graphs compared to traditional methods but also significantly advances link prediction tasks.
Neural radiance fields are an emerging 3D scene representation and recently even been extended to learn features for scene understanding by distilling open-vocabulary features from vision-language models. However, current method primarily focus on object-centric representations, supporting object segmentation or detection, while understanding semantic relationships between objects remains largely unexplored. To address this gap, we propose RelationField, the first method to extract inter-object relationships directly from neural radiance fields. RelationField represents relationships between objects as pairs of rays within a neural radiance field, effectively extending its formulation to include implicit relationship queries. To teach RelationField complex, open-vocabulary relationships, relationship knowledge is distilled from multi-modal LLMs. To evaluate RelationField, we solve open-vocabulary 3D scene graph generation tasks and relationship-guided instance segmentation, achieving state-of-the-art performance in both tasks. See the project website at https://relationfield.github.io.
Scene Graph Generation (SGG) research has suffered from two fundamental challenges: the long-tailed predicate distribution and semantic ambiguity between predicates. These challenges lead to a bias towards head predicates in SGG models, favoring dominant general predicates while overlooking fine-grained predicates. In this paper, we address the challenges of SGG by framing it as multi-label classification problem with partial annotation, where relevant labels of fine-grained predicates are missing. Under the new frame, we propose Retrieval-Augmented Scene Graph Generation (RA-SGG), which identifies potential instances to be multi-labeled and enriches the single-label with multi-labels that are semantically similar to the original label by retrieving relevant samples from our established memory bank. Based on augmented relations (i.e., discovered multi-labels), we apply multi-prototype learning to train our SGG model. Several comprehensive experiments have demonstrated that RA-SGG outperforms state-of-the-art baselines by up to 3.6% on VG and 5.9% on GQA, particularly in terms of F@K, showing that RA-SGG effectively alleviates the issue of biased prediction caused by the long-tailed distribution and semantic ambiguity of predicates.
Federated learning (FL) has recently garnered attention as a data-decentralized training framework that enables the learning of deep models from locally distributed samples while keeping data privacy. Built upon the framework, immense efforts have been made to establish FL benchmarks, which provide rigorous evaluation settings that control data heterogeneity across clients. Prior efforts have mainly focused on handling relatively simple classification tasks, where each sample is annotated with a one-hot label, such as MNIST, CIFAR, LEAF benchmark, etc. However, little attention has been paid to demonstrating an FL benchmark that handles complicated semantics, where each sample encompasses diverse semantic information from multiple labels, such as Panoptic Scene Graph Generation (PSG) with objects, subjects, and relations between them. Because the existing benchmark is designed to distribute data in a narrow view of a single semantic, e.g., a one-hot label, managing the complicated semantic heterogeneity across clients when formalizing FL benchmarks is non-trivial. In this paper, we propose a benchmark process to establish an FL benchmark with controllable semantic heterogeneity across clients: two key steps are i) data clustering with semantics and ii) data distributing via controllable semantic heterogeneity across clients. As a proof of concept, we first construct a federated PSG benchmark, demonstrating the efficacy of the existing PSG methods in an FL setting with controllable semantic heterogeneity of scene graphs. We also present the effectiveness of our benchmark by applying robust federated learning algorithms to data heterogeneity to show increased performance. Our code is available at https://github.com/Seung-B/FL-PSG.
Link Prediction is a foundational task in Graph Representation Learning, supporting applications like link recommendation, knowledge graph completion and graph generation. Graph Neural Networks have shown the most promising results in this domain and are currently the de facto standard approach to learning from graph data. However, a key distinction exists between Undirected and Directed Link Prediction: the former just predicts the existence of an edge, while the latter must also account for edge directionality and bidirectionality. This translates to Directed Link Prediction (DLP) having three sub-tasks, each defined by how training, validation and test sets are structured. Most research on DLP overlooks this trichotomy, focusing solely on the "existence" sub-task, where training and test sets are random, uncorrelated samples of positive and negative directed edges. Even in the works that recognize the aforementioned trichotomy, models fail to perform well across all three sub-tasks. In this study, we experimentally demonstrate that training Neural DLP (NDLP) models only on the existence sub-task, using methods adapted from Neural Undirected Link Prediction, results in parameter configurations that fail to capture directionality and bidirectionality, even after rebalancing edge classes. To address this, we propose three strategies that handle the three tasks simultaneously. Our first strategy, the Multi-Class Framework for Neural Directed Link Prediction (MC-NDLP) maps NDLP to a Multi-Class training objective. The second and third approaches adopt a Multi-Task perspective, either with a Multi-Objective (MO-DLP) or a Scalarized (S-DLP) strategy. Our results show that these methods outperform traditional approaches across multiple datasets and models, achieving equivalent or superior performance in addressing the three DLP sub-tasks.
Dynamic scenes contain intricate spatio-temporal information, crucial for mobile robots, UAVs, and autonomous driving systems to make informed decisions. Parsing these scenes into semantic triplets <Subject-Predicate-Object> for accurate Scene Graph Generation (SGG) is highly challenging due to the fluctuating spatio-temporal complexity. Inspired by the reasoning capabilities of Large Language Models (LLMs), we propose SceneLLM, a novel framework that leverages LLMs as powerful scene analyzers for dynamic SGG. Our framework introduces a Video-to-Language (V2L) mapping module that transforms video frames into linguistic signals (scene tokens), making the input more comprehensible for LLMs. To better encode spatial information, we devise a Spatial Information Aggregation (SIA) scheme, inspired by the structure of Chinese characters, which encodes spatial data into tokens. Using Optimal Transport (OT), we generate an implicit language signal from the frame-level token sequence that captures the video's spatio-temporal information. To further improve the LLM's ability to process this implicit linguistic input, we apply Low-Rank Adaptation (LoRA) to fine-tune the model. Finally, we use a transformer-based SGG predictor to decode the LLM's reasoning and predict semantic triplets. Our method achieves state-of-the-art results on the Action Genome (AG) benchmark, and extensive experiments show the effectiveness of SceneLLM in understanding and generating accurate dynamic scene graphs.
Data generation is a fundamental research problem in data management due to its diverse use cases, ranging from testing database engines to data-specific applications. However, real-world entities often involve complex interactions that cannot be effectively modeled by traditional tabular data. Therefore, graph data generation has attracted increasing attention recently. Although various graph generators have been proposed in the literature, there are three limitations: i) They cannot capture the co-evolution pattern of graph structure and node attributes. ii) Few of them consider edge direction, leading to substantial information loss. iii) Current state-of-the-art dynamic graph generators are based on the temporal random walk, making the simulation process time-consuming. To fill the research gap, we introduce VRDAG, a novel variational recurrent framework for efficient dynamic attributed graph generation. Specifically, we design a bidirectional message-passing mechanism to encode both directed structural knowledge and attribute information of a snapshot. Then, the temporal dependency in the graph sequence is captured by a recurrence state updater, generating embeddings that can preserve the evolution pattern of early graphs. Based on the hidden node embeddings, a conditional variational Bayesian method is developed to sample latent random variables at the neighboring timestep for new snapshot generation. The proposed generation paradigm avoids the time-consuming path sampling and merging process in existing random walk-based methods, significantly reducing the synthesis time. Finally, comprehensive experiments on real-world datasets are conducted to demonstrate the effectiveness and efficiency of the proposed model.