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.
With the rise of multimodal applications, instruction data has become critical for training multimodal language models capable of understanding complex image-based queries. Existing practices rely on powerful but costly large language models (LLMs) or multimodal language models (MLMs) to produce instruction data. These are often prone to hallucinations, licensing issues and the generation process is often hard to scale and interpret. In this work, we present a programmatic approach that employs scene graphs as symbolic representations of images and human-written programs to systematically synthesize vision-centric instruction data. Our approach ensures the interpretability and controllability of the data generation process and scales efficiently while maintaining factual accuracy. By implementing a suite of 24 single-image, 14 multi-image instruction generators, and a scene graph generation pipeline, we build a scalable, cost-effective system: ProVision which produces diverse question-answer pairs concerning objects, attributes, relations, depth, etc., for any given image. Applied to Visual Genome and DataComp datasets, we generate over 10 million instruction data points, ProVision-10M, and leverage them in both pretraining and instruction tuning stages of MLMs. When adopted in the instruction tuning stage, our single-image instruction data yields up to a 7% improvement on the 2D split and 8% on the 3D split of CVBench, along with a 3% increase in performance on QBench2, RealWorldQA, and MMMU. Our multi-image instruction data leads to an 8% improvement on Mantis-Eval. Incorporation of our data in both pre-training and fine-tuning stages of xGen-MM-4B leads to an averaged improvement of 1.6% across 11 benchmarks.
Accurate estimation of plant skeletal structure (e.g., branching structure) from images is essential for smart agriculture and plant science. Unlike human skeletons with fixed topology, plant skeleton estimation presents a unique challenge, i.e., estimating arbitrary tree graphs from images. While recent graph generation methods successfully infer thin structures from images, it is challenging to constrain the output graph strictly to a tree structure. To this problem, we present TreeFormer, a plant skeleton estimator via tree-constrained graph generation. Our approach combines learning-based graph generation with traditional graph algorithms to impose the constraints during the training loop. Specifically, our method projects an unconstrained graph onto a minimum spanning tree (MST) during the training loop and incorporates this prior knowledge into the gradient descent optimization by suppressing unwanted feature values. Experiments show that our method accurately estimates target plant skeletal structures for multiple domains: Synthetic tree patterns, real botanical roots, and grapevine branches. Our implementations are available at https://github.com/huntorochi/TreeFormer/.
Directed acyclic graphs (DAGs) serve as crucial data representations in domains such as hardware synthesis and compiler/program optimization for computing systems. DAG generative models facilitate the creation of synthetic DAGs, which can be used for benchmarking computing systems while preserving intellectual property. However, generating realistic DAGs is challenging due to their inherent directional and logical dependencies. This paper introduces LayerDAG, an autoregressive diffusion model, to address these challenges. LayerDAG decouples the strong node dependencies into manageable units that can be processed sequentially. By interpreting the partial order of nodes as a sequence of bipartite graphs, LayerDAG leverages autoregressive generation to model directional dependencies and employs diffusion models to capture logical dependencies within each bipartite graph. Comparative analyses demonstrate that LayerDAG outperforms existing DAG generative models in both expressiveness and generalization, particularly for generating large-scale DAGs with up to 400 nodes-a critical scenario for system benchmarking. Extensive experiments on both synthetic and real-world flow graphs from various computing platforms show that LayerDAG generates valid DAGs with superior statistical properties and benchmarking performance. The synthetic DAGs generated by LayerDAG enhance the training of ML-based surrogate models, resulting in improved accuracy in predicting performance metrics of real-world DAGs across diverse computing platforms.
Intracranial Hemorrhage is a potentially lethal condition whose manifestation is vastly diverse and shifts across clinical centers worldwide. Deep-learning-based solutions are starting to model complex relations between brain structures, but still struggle to generalize. While gathering more diverse data is the most natural approach, privacy regulations often limit the sharing of medical data. We propose the first application of Federated Scene Graph Generation. We show that our models can leverage the increased training data diversity. For Scene Graph Generation, they can recall up to 20% more clinically relevant relations across datasets compared to models trained on a single centralized dataset. Learning structured data representation in a federated setting can open the way to the development of new methods that can leverage this finer information to regularize across clients more effectively.
We introduce a novel score-based diffusion framework named Twigs that incorporates multiple co-evolving flows for enriching conditional generation tasks. Specifically, a central or trunk diffusion process is associated with a primary variable (e.g., graph structure), and additional offshoot or stem processes are dedicated to dependent variables (e.g., graph properties or labels). A new strategy, which we call loop guidance, effectively orchestrates the flow of information between the trunk and the stem processes during sampling. This approach allows us to uncover intricate interactions and dependencies, and unlock new generative capabilities. We provide extensive experiments to demonstrate strong performance gains of the proposed method over contemporary baselines in the context of conditional graph generation, underscoring the potential of Twigs in challenging generative tasks such as inverse molecular design and molecular optimization.
Graph based representation has been widely used in modelling spatio-temporal relationships in video understanding. Although effective, existing graph-based approaches focus on capturing the human-object relationships while ignoring fine-grained semantic properties of the action components. These semantic properties are crucial for understanding the current situation, such as where does the action takes place, what tools are used and functional properties of the objects. In this work, we propose a graph-based representation called Situational Scene Graph (SSG) to encode both human-object relationships and the corresponding semantic properties. The semantic details are represented as predefined roles and values inspired by situation frame, which is originally designed to represent a single action. Based on our proposed representation, we introduce the task of situational scene graph generation and propose a multi-stage pipeline Interactive and Complementary Network (InComNet) to address the task. Given that the existing datasets are not applicable to the task, we further introduce a SSG dataset whose annotations consist of semantic role-value frames for human, objects and verb predicates of human-object relations. Finally, we demonstrate the effectiveness of our proposed SSG representation by testing on different downstream tasks. Experimental results show that the unified representation can not only benefit predicate classification and semantic role-value classification, but also benefit reasoning tasks on human-centric situation understanding. We will release the code and the dataset soon.
A well structured collection of the various Quantum Cascade Laser (QCL) design and working properties data provides a platform to analyze and understand the relationships between these properties. By analyzing these relationships, we can gain insights into how different design features impact laser performance properties such as the working temperature. Most of these QCL properties are captured in scientific text. There is therefore need for efficient methodologies that can be utilized to extract QCL properties from text and generate a semantically enriched and interlinked platform where the properties can be analyzed to uncover hidden relations. There is also the need to maintain provenance and reference information on which these properties are based. Semantic Web technologies such as Ontologies and Knowledge Graphs have proven capability in providing interlinked data platforms for knowledge representation in various domains. In this paper, we propose an approach for generating a QCL properties Knowledge Graph (KG) from text for semantic enrichment of the properties. The approach is based on the QCL ontology and a Retrieval Augmented Generation (RAG) enabled information extraction pipeline based on GPT 4-Turbo language model. The properties of interest include: working temperature, laser design type, lasing frequency, laser optical power and the heterostructure. The experimental results demonstrate the feasibility and effectiveness of this approach for efficiently extracting QCL properties from unstructured text and generating a QCL properties Knowledge Graph, which has potential applications in semantic enrichment and analysis of QCL data.
Current approaches for open-vocabulary scene graph generation (OVSGG) use vision-language models such as CLIP and follow a standard zero-shot pipeline -- computing similarity between the query image and the text embeddings for each category (i.e., text classifiers). In this work, we argue that the text classifiers adopted by existing OVSGG methods, i.e., category-/part-level prompts, are scene-agnostic as they remain unchanged across contexts. Using such fixed text classifiers not only struggles to model visual relations with high variance, but also falls short in adapting to distinct contexts. To plug these intrinsic shortcomings, we devise SDSGG, a scene-specific description based OVSGG framework where the weights of text classifiers are adaptively adjusted according to the visual content. In particular, to generate comprehensive and diverse descriptions oriented to the scene, an LLM is asked to play different roles (e.g., biologist and engineer) to analyze and discuss the descriptive features of a given scene from different views. Unlike previous efforts simply treating the generated descriptions as mutually equivalent text classifiers, SDSGG is equipped with an advanced renormalization mechanism to adjust the influence of each text classifier based on its relevance to the presented scene (this is what the term "specific" means). Furthermore, to capture the complicated interplay between subjects and objects, we propose a new lightweight module called mutual visual adapter. It refines CLIP's ability to recognize relations by learning an interaction-aware semantic space. Extensive experiments on prevalent benchmarks show that SDSGG outperforms top-leading methods by a clear margin.
The structural properties of naturally arising social graphs are extensively studied to understand their evolution. Prior approaches for modeling network dynamics typically rely on rule-based models, which lack realism and generalizability, or deep learning-based models, which require large-scale training datasets. Social graphs, as abstract graph representations of entity-wise interactions, present an opportunity to explore network evolution mechanisms through realistic simulations of human-item interactions. Leveraging the pre-trained social consensus knowledge embedded in large language models (LLMs), we present GraphAgent-Generator (GAG), a novel simulation-based framework for dynamic, text-attributed social graph generation. GAG simulates the temporal node and edge generation processes for zero-shot social graph generation. The resulting graphs exhibit adherence to seven key macroscopic network properties, achieving an 11% improvement in microscopic graph structure metrics. Through the node classification benchmarking task, we validate GAG effectively captures the intricate text-structure correlations in graph generation. Furthermore, GAG supports generating graphs with up to nearly 100,000 nodes or 10 million edges through large-scale LLM-based agent simulation with parallel acceleration, achieving a minimum speed-up of 90.4%. The source code is available at https://github.com/Ji-Cather/GraphAgent.
Reasoning about time and temporal relations is an integral aspect of human cognition, essential for perceiving the world and navigating our experiences. Though large language models (LLMs) have demonstrated impressive performance in many reasoning tasks, temporal reasoning remains challenging due to its intrinsic complexity. In this work, we first study an essential task of temporal reasoning -- temporal graph generation, to unveil LLMs' inherent, global reasoning capabilities. We show that this task presents great challenges even for the most powerful LLMs, such as GPT-3.5/4. We also notice a significant performance gap by small models (<10B) that lag behind LLMs by 50%. Next, we study how to close this gap with a budget constraint, e.g., not using model finetuning. We propose a new prompting technique tailored for temporal reasoning, Narrative-of-Thought (NoT), that first converts the events set to a Python class, then prompts a small model to generate a temporally grounded narrative, guiding the final generation of a temporal graph. Extensive experiments showcase the efficacy of NoT in improving various metrics. Notably, NoT attains the highest F1 on the Schema-11 evaluation set, while securing an overall F1 on par with GPT-3.5. NoT also achieves the best structural similarity across the board, even compared with GPT-3.5/4. Our code is available at https://github.com/launchnlp/NoT.
Graph generation is fundamental in diverse scientific applications, due to its ability to reveal the underlying distribution of complex data, and eventually generate new, realistic data points. Despite the success of diffusion models in this domain, those face limitations in sampling efficiency and flexibility, stemming from the tight coupling between the training and sampling stages. To address this, we propose DeFoG, a novel framework using discrete flow matching for graph generation. DeFoG employs a flow-based approach that features an efficient linear interpolation noising process and a flexible denoising process based on a continuous-time Markov chain formulation. We leverage an expressive graph transformer and ensure desirable node permutation properties to respect graph symmetry. Crucially, our framework enables a disentangled design of the training and sampling stages, enabling more effective and efficient optimization of model performance. We navigate this design space by introducing several algorithmic improvements that boost the model performance, consistently surpassing existing diffusion models. We also theoretically demonstrate that, for general discrete data, discrete flow models can faithfully replicate the ground truth distribution - a result that naturally extends to graph data and reinforces DeFoG's foundations. Extensive experiments show that DeFoG achieves state-of-the-art results on synthetic and molecular datasets, improving both training and sampling efficiency over diffusion models, and excels in conditional generation on a digital pathology dataset.
While large language models (LLMs) have integrated images, adapting them to graphs remains challenging, limiting their applications in materials and drug design. This difficulty stems from the need for coherent autoregressive generation across texts and graphs. To address this, we introduce Llamole, the first multimodal LLM capable of interleaved text and graph generation, enabling molecular inverse design with retrosynthetic planning. Llamole integrates a base LLM with the Graph Diffusion Transformer and Graph Neural Networks for multi-conditional molecular generation and reaction inference within texts, while the LLM, with enhanced molecular understanding, flexibly controls activation among the different graph modules. Additionally, Llamole integrates A* search with LLM-based cost functions for efficient retrosynthetic planning. We create benchmarking datasets and conduct extensive experiments to evaluate Llamole against in-context learning and supervised fine-tuning. Llamole significantly outperforms 14 adapted LLMs across 12 metrics for controllable molecular design and retrosynthetic planning.
Automating architectural floorplan design is vital for housing and interior design, offering a faster, cost-effective alternative to manual sketches by architects. However, existing methods, including rule-based and learning-based approaches, face challenges in design complexity and constrained generation with extensive post-processing, and tend to obvious geometric inconsistencies such as misalignment, overlap, and gaps. In this work, we propose a novel generative framework for vector floorplan design via structural graph generation, called GSDiff, focusing on wall junction generation and wall segment prediction to capture both geometric and semantic aspects of structural graphs. To improve the geometric rationality of generated structural graphs, we propose two innovative geometry enhancement methods. In wall junction generation, we propose a novel alignment loss function to improve geometric consistency. In wall segment prediction, we propose a random self-supervision method to enhance the model's perception of the overall geometric structure, thereby promoting the generation of reasonable geometric structures. Employing the diffusion model and the Transformer model, as well as the geometry enhancement strategies, our framework can generate wall junctions, wall segments and room polygons with structural and semantic information, resulting in structural graphs that accurately represent floorplans. Extensive experiments show that the proposed method surpasses existing techniques, enabling free generation and constrained generation, marking a shift towards structure generation in architectural design. Code and data are available at https://github.com/SizheHu/GSDiff.
Hypergraphs are powerful mathematical structures that can model complex, high-order relationships in various domains, including social networks, bioinformatics, and recommender systems. However, generating realistic and diverse hypergraphs remains challenging due to their inherent complexity and lack of effective generative models. In this paper, we introduce a diffusion-based Hypergraph Generation (HYGENE) method that addresses these challenges through a progressive local expansion approach. HYGENE works on the bipartite representation of hypergraphs, starting with a single pair of connected nodes and iteratively expanding it to form the target hypergraph. At each step, nodes and hyperedges are added in a localized manner using a denoising diffusion process, which allows for the construction of the global structure before refining local details. Our experiments demonstrated the effectiveness of HYGENE, proving its ability to closely mimic a variety of properties in hypergraphs. To the best of our knowledge, this is the first attempt to employ deep learning models for hypergraph generation, and our work aims to lay the groundwork for future research in this area.
Recent advancements in computational chemistry have increasingly focused on synthesizing molecules based on textual instructions. Integrating graph generation with these instructions is complex, leading most current methods to use molecular sequences with pre-trained large language models. In response to this challenge, we propose a novel framework, named $\textbf{UTGDiff (Unified Text-Graph Diffusion Model)}$, which utilizes language models for discrete graph diffusion to generate molecular graphs from instructions. UTGDiff features a unified text-graph transformer as the denoising network, derived from pre-trained language models and minimally modified to process graph data through attention bias. Our experimental results demonstrate that UTGDiff consistently outperforms sequence-based baselines in tasks involving instruction-based molecule generation and editing, achieving superior performance with fewer parameters given an equivalent level of pretraining corpus. Our code is availble at https://github.com/ran1812/UTGDiff.
Patients with Intracranial Hemorrhage (ICH) face a potentially life-threatening condition, and patient-centered individualized treatment remains challenging due to possible clinical complications. Deep-Learning-based methods can efficiently analyze the routinely acquired head CTs to support the clinical decision-making. The majority of early work focuses on the detection and segmentation of ICH, but do not model the complex relations between ICH and adjacent brain structures. In this work, we design a tailored object detection method for ICH, which we unite with segmentation-grounded Scene Graph Generation (SGG) methods to learn a holistic representation of the clinical cerebral scene. To the best of our knowledge, this is the first application of SGG for 3D voxel images. We evaluate our method on two head-CT datasets and demonstrate that our model can recall up to 74% of clinically relevant relations. This work lays the foundation towards SGG for 3D voxel data. The generated Scene Graphs can already provide insights for the clinician, but are also valuable for all downstream tasks as a compact and interpretable representation.
The scene graph generation (SGG) task involves detecting objects within an image and predicting predicates that represent the relationships between the objects. However, in SGG benchmark datasets, each subject-object pair is annotated with a single predicate even though a single predicate may exhibit diverse semantics (i.e., semantic diversity), existing SGG models are trained to predict the one and only predicate for each pair. This in turn results in the SGG models to overlook the semantic diversity that may exist in a predicate, thus leading to biased predictions. In this paper, we propose a novel model-agnostic Semantic Diversity-aware Prototype-based Learning (DPL) framework that enables unbiased predictions based on the understanding of the semantic diversity of predicates. Specifically, DPL learns the regions in the semantic space covered by each predicate to distinguish among the various different semantics that a single predicate can represent. Extensive experiments demonstrate that our proposed model-agnostic DPL framework brings significant performance improvement on existing SGG models, and also effectively understands the semantic diversity of predicates.