Current Scene Graph Generation (SGG) methods explore contextual information to predict relationships among entity pairs. However, due to the diverse visual appearance of numerous possible subject-object combinations, there is a large intra-class variation within each predicate category, e.g., "man-eating-pizza, giraffe-eating-leaf", and the severe inter-class similarity between different classes, e.g., "man-holding-plate, man-eating-pizza", in model's latent space. The above challenges prevent current SGG methods from acquiring robust features for reliable relation prediction. In this paper, we claim that the predicate's category-inherent semantics can serve as class-wise prototypes in the semantic space for relieving the challenges. To the end, we propose the Prototype-based Embedding Network (PE-Net), which models entities/predicates with prototype-aligned compact and distinctive representations and thereby establishes matching between entity pairs and predicates in a common embedding space for relation recognition. Moreover, Prototype-guided Learning (PL) is introduced to help PE-Net efficiently learn such entitypredicate matching, and Prototype Regularization (PR) is devised to relieve the ambiguous entity-predicate matching caused by the predicate's semantic overlap. Extensive experiments demonstrate that our method gains superior relation recognition capability on SGG, achieving new state-of-the-art performances on both Visual Genome and Open Images datasets.
This paper presents a finding that leveraging the hierarchical structures among labels for relationships and objects can substantially improve the performance of scene graph generation systems. The focus of this work is to create an informative hierarchical structure that can divide object and relationship categories into disjoint super-categories in a systematic way. Specifically, we introduce a Bayesian prediction head to jointly predict the super-category of relationships between a pair of object instances, as well as the detailed relationship within that super-category simultaneously, facilitating more informative predictions. The resulting model exhibits the capability to produce a more extensive set of predicates beyond the dataset annotations, and to tackle the prevalent issue of low annotation quality. While our paper presents preliminary findings, experiments on the Visual Genome dataset show its strong performance, particularly in predicate classifications and zero-shot settings, that demonstrates the promise of our approach.
As deep learning is pervasive in modern applications, many deep learning frameworks are presented for deep learning practitioners to develop and train DNN models rapidly. Meanwhile, as training large deep learning models becomes a trend in recent years, the training throughput and memory footprint are getting crucial. Accordingly, optimizing training workloads with compiler optimizations is inevitable and getting more and more attentions. However, existing deep learning compilers (DLCs) mainly target inference and do not incorporate holistic optimizations, such as automatic differentiation and automatic mixed precision, in training workloads. In this paper, we present RAF, a deep learning compiler for training. Unlike existing DLCs, RAF accepts a forward model and in-house generates a training graph. Accordingly, RAF is able to systematically consolidate graph optimizations for performance, memory and distributed training. In addition, to catch up to the state-of-the-art performance with hand-crafted kernel libraries as well as tensor compilers, RAF proposes an operator dialect mechanism to seamlessly integrate all possible kernel implementations. We demonstrate that by in-house training graph generation and operator dialect mechanism, we are able to perform holistic optimizations and achieve either better training throughput or larger batch size against PyTorch (eager and torchscript mode), XLA, and DeepSpeed for popular transformer models on GPUs.
Scene graph generation (SGG) is a sophisticated task that suffers from both complex visual features and dataset long-tail problem. Recently, various unbiased strategies have been proposed by designing novel loss functions and data balancing strategies. Unfortunately, these unbiased methods fail to emphasize language priors in feature refinement perspective. Inspired by the fact that predicates are highly correlated with semantics hidden in subject-object pair and global context, we propose LANDMARK (LANguage-guiDed representationenhanceMent frAmewoRK) that learns predicate-relevant representations from language-vision interactive patterns, global language context and pair-predicate correlation. Specifically, we first project object labels to three distinctive semantic embeddings for different representation learning. Then, Language Attention Module (LAM) and Experience Estimation Module (EEM) process subject-object word embeddings to attention vector and predicate distribution, respectively. Language Context Module (LCM) encodes global context from each word embed-ding, which avoids isolated learning from local information. Finally, modules outputs are used to update visual representations and SGG model's prediction. All language representations are purely generated from object categories so that no extra knowledge is needed. This framework is model-agnostic and consistently improves performance on existing SGG models. Besides, representation-level unbiased strategies endow LANDMARK the advantage of compatibility with other methods. Code is available at https://github.com/rafa-cxg/PySGG-cxg.
Denoising diffusion probabilistic models (DDPMs) have pioneered new state-of-the-art results in disciplines such as computer vision and computational biology for diverse tasks ranging from text-guided image generation to structure-guided protein design. Along this latter line of research, methods have recently been proposed for generating 3D molecules using equivariant graph neural networks (GNNs) within a DDPM framework. However, such methods are unable to learn important geometric properties of 3D molecules, as they adopt molecule-agnostic and non-geometric GNNs as their 3D graph denoising networks, which notably hinders their ability to generate valid large 3D molecules. In this work, we address these gaps by introducing the Geometry-Complete Diffusion Model (GCDM) for 3D molecule generation, which outperforms existing 3D molecular diffusion models by significant margins across conditional and unconditional settings for the QM9 dataset and the larger GEOM-Drugs dataset, respectively, and generates more novel and unique unconditional 3D molecules for the QM9 dataset compared to previous methods. Importantly, we demonstrate that the geometry-complete denoising process of GCDM learned for 3D molecule generation enables the model to generate a significant proportion of valid and energetically-stable large molecules at the scale of GEOM-Drugs, whereas previous methods fail to do so with the features they learn. Additionally, we show that extensions of GCDM can not only effectively design 3D molecules for specific protein pockets but also that GCDM's geometric features can be repurposed to consistently optimize the geometry and chemical composition of existing 3D molecules for molecular stability and property specificity, demonstrating new versatility of molecular diffusion models. Our source code and data are freely available at https://github.com/BioinfoMachineLearning/Bio-Diffusion.
Diffusion models achieve state-of-the-art performance in generating realistic objects and have been successfully applied to images, text, and videos. Recent work has shown that diffusion can also be defined on graphs, including graph representations of drug-like molecules. Unfortunately, it remains difficult to perform conditional generation on graphs in a way which is interpretable and controllable. In this work, we propose GraphGUIDE, a novel framework for graph generation using diffusion models, where edges in the graph are flipped or set at each discrete time step. We demonstrate GraphGUIDE on several graph datasets, and show that it enables full control over the conditional generation of arbitrary structural properties without relying on predefined labels. Our framework for graph diffusion can have a large impact on the interpretable conditional generation of graphs, including the generation of drug-like molecules with desired properties in a way which is informed by experimental evidence.
Generation of graphs is a major challenge for real-world tasks that require understanding the complex nature of their non-Euclidean structures. Although diffusion models have achieved notable success in graph generation recently, they are ill-suited for modeling the topological properties of graphs since learning to denoise the noisy samples does not explicitly learn the graph structures to be generated. To tackle this limitation, we propose a generative framework that models the topology of graphs by explicitly learning the final graph structures of the diffusion process. Specifically, we design the generative process as a mixture of endpoint-conditioned diffusion processes which is driven toward the predicted graph that results in rapid convergence. We further introduce a simple parameterization of the mixture process and develop an objective for learning the final graph structure, which enables maximum likelihood training. Through extensive experimental validation on general graph and 2D/3D molecule generation tasks, we show that our method outperforms previous generative models, generating graphs with correct topology with both continuous (e.g. 3D coordinates) and discrete (e.g. atom types) features. Our code is available at https://github.com/harryjo97/GruM.
Diffusion models, as a novel generative paradigm, have achieved remarkable success in various image generation tasks such as image inpainting, image-to-text translation, and video generation. Graph generation is a crucial computational task on graphs with numerous real-world applications. It aims to learn the distribution of given graphs and then generate new graphs. Given the great success of diffusion models in image generation, increasing efforts have been made to leverage these techniques to advance graph generation in recent years. In this paper, we first provide a comprehensive overview of generative diffusion models on graphs, In particular, we review representative algorithms for three variants of graph diffusion models, i.e., Score Matching with Langevin Dynamics (SMLD), Denoising Diffusion Probabilistic Model (DDPM), and Score-based Generative Model (SGM). Then, we summarize the major applications of generative diffusion models on graphs with a specific focus on molecule and protein modeling. Finally, we discuss promising directions in generative diffusion models on graph-structured data. For this survey, we also created a GitHub project website by collecting the supporting resources for generative diffusion models on graphs, at the link: https://github.com/ChengyiLIU-cs/Generative-Diffusion-Models-on-Graphs
Graph Neural Networks (GNNs) are popular models for graph learning problems. GNNs show strong empirical performance in many practical tasks. However, the theoretical properties have not been completely elucidated. In this paper, we investigate whether GNNs can exploit the graph structure from the perspective of the expressive power of GNNs. In our analysis, we consider graph generation processes that are controlled by hidden (or latent) node features, which contain all information about the graph structure. A typical example of this framework is kNN graphs constructed from the hidden features. In our main results, we show that GNNs can recover the hidden node features from the input graph alone, even when all node features, including the hidden features themselves and any indirect hints, are unavailable. GNNs can further use the recovered node features for downstream tasks. These results show that GNNs can fully exploit the graph structure by themselves, and in effect, GNNs can use both the hidden and explicit node features for downstream tasks. In the experiments, we confirm the validity of our results by showing that GNNs can accurately recover the hidden features using a GNN architecture built based on our theoretical analysis.
Deep graph generative modeling has proven capable of learning the distribution of complex, multi-scale structures characterizing real-world graphs. However, one of the main limitations of existing methods is their large output space, which limits generation scalability and hinders accurate modeling of the underlying distribution. To overcome these limitations, we propose a novel approach that significantly reduces the output space of existing graph generative models. Specifically, starting from the observation that many real-world graphs have low graph bandwidth, we restrict graph bandwidth during training and generation. Our strategy improves both generation scalability and quality without increasing architectural complexity or reducing expressiveness. Our approach is compatible with existing graph generative methods, and we describe its application to both autoregressive and one-shot models. We extensively validate our strategy on synthetic and real datasets, including molecular graphs. Our experiments show that, in addition to improving generation efficiency, our approach consistently improves generation quality and reconstruction accuracy. The implementation is made available.
Learning the underlying distribution of molecular graphs and generating high-fidelity samples is a fundamental research problem in drug discovery and material science. However, accurately modeling distribution and rapidly generating novel molecular graphs remain crucial and challenging goals. To accomplish these goals, we propose a novel Conditional Diffusion model based on discrete Graph Structures (CDGS) for molecular graph generation. Specifically, we construct a forward graph diffusion process on both graph structures and inherent features through stochastic differential equations (SDE) and derive discrete graph structures as the condition for reverse generative processes. We present a specialized hybrid graph noise prediction model that extracts the global context and the local node-edge dependency from intermediate graph states. We further utilize ordinary differential equation (ODE) solvers for efficient graph sampling, based on the semi-linear structure of the probability flow ODE. Experiments on diverse datasets validate the effectiveness of our framework. Particularly, the proposed method still generates high-quality molecular graphs in a limited number of steps. Our code is provided in https://github.com/GRAPH-0/CDGS.
An unbiased scene graph generation (SGG) algorithm referred to as Skew Class-balanced Re-weighting (SCR) is proposed for considering the unbiased predicate prediction caused by the long-tailed distribution. The prior works focus mainly on alleviating the deteriorating performances of the minority predicate predictions, showing drastic dropping recall scores, i.e., losing the majority predicate performances. It has not yet correctly analyzed the trade-off between majority and minority predicate performances in the limited SGG datasets. In this paper, to alleviate the issue, the Skew Class-balanced Re-weighting (SCR) loss function is considered for the unbiased SGG models. Leveraged by the skewness of biased predicate predictions, the SCR estimates the target predicate weight coefficient and then re-weights more to the biased predicates for better trading-off between the majority predicates and the minority ones. Extensive experiments conducted on the standard Visual Genome dataset and Open Image V4 \& V6 show the performances and generality of the SCR with the traditional SGG models.
Although existing semi-supervised learning models achieve remarkable success in learning with unannotated in-distribution data, they mostly fail to learn on unlabeled data sampled from novel semantic classes due to their closed-set assumption. In this work, we target a pragmatic but under-explored Generalized Novel Category Discovery (GNCD) setting. The GNCD setting aims to categorize unlabeled training data coming from known and novel classes by leveraging the information of partially labeled known classes. We propose a two-stage Contrastive Affinity Learning method with auxiliary visual Prompts, dubbed PromptCAL, to address this challenging problem. Our approach discovers reliable pairwise sample affinities to learn better semantic clustering of both known and novel classes for the class token and visual prompts. First, we propose a discriminative prompt regularization loss to reinforce semantic discriminativeness of prompt-adapted pre-trained vision transformer for refined affinity relationships.Besides, we propose contrastive affinity learning to calibrate semantic representations based on our iterative semi-supervised affinity graph generation method for semantically-enhanced supervision. Extensive experimental evaluation demonstrates that our PromptCAL method is more effective in discovering novel classes even with limited annotations and surpasses the current state-of-the-art on generic and fine-grained benchmarks (e.g., with nearly 11% gain on CUB-200, and 9% on ImageNet-100) on overall accuracy. Our code is available at https://github.com/sheng-eatamath/PromptCAL.
Effective data imputation demands rich latent ``structure" discovery capabilities from ``plain" tabular data. Recent advances in graph neural networks-based data imputation solutions show their strong structure learning potential by directly translating tabular data as bipartite graphs. However, due to a lack of relations between samples, those solutions treat all samples equally which is against one important observation: ``similar sample should give more information about missing values." This paper presents a novel Iterative graph Generation and Reconstruction framework for Missing data imputation(IGRM). Instead of treating all samples equally, we introduce the concept: ``friend networks" to represent different relations among samples. To generate an accurate friend network with missing data, an end-to-end friend network reconstruction solution is designed to allow for continuous friend network optimization during imputation learning. The representation of the optimized friend network, in turn, is used to further optimize the data imputation process with differentiated message passing. Experiment results on eight benchmark datasets show that IGRM yields 39.13% lower mean absolute error compared with nine baselines and 9.04% lower than the second-best. Our code is available at https://github.com/G-AILab/IGRM.
Graph generative models have broad applications in biology, chemistry and social science. However, modelling and understanding the generative process of graphs is challenging due to the discrete and high-dimensional nature of graphs, as well as permutation invariance to node orderings in underlying graph distributions. Current leading autoregressive models fail to capture the permutation invariance nature of graphs for the reliance on generation ordering and have high time complexity. Here, we propose a continuous-time generative diffusion process for permutation invariant graph generation to mitigate these issues. Specifically, we first construct a forward diffusion process defined by a stochastic differential equation (SDE), which smoothly converts graphs within the complex distribution to random graphs that follow a known edge probability. Solving the corresponding reverse-time SDE, graphs can be generated from newly sampled random graphs. To facilitate the reverse-time SDE, we newly design a position-enhanced graph score network, capturing the evolving structure and position information from perturbed graphs for permutation equivariant score estimation. Under the evaluation of comprehensive metrics, our proposed generative diffusion process achieves competitive performance in graph distribution learning. Experimental results also show that GraphGDP can generate high-quality graphs in only 24 function evaluations, much faster than previous autoregressive models.
Recent scene graph generation (SGG) frameworks have focused on learning complex relationships among multiple objects in an image. Thanks to the nature of the message passing neural network (MPNN) that models high-order interactions between objects and their neighboring objects, they are dominant representation learning modules for SGG. However, existing MPNN-based frameworks assume the scene graph as a homogeneous graph, which restricts the context-awareness of visual relations between objects. That is, they overlook the fact that the relations tend to be highly dependent on the objects with which the relations are associated. In this paper, we propose an unbiased heterogeneous scene graph generation (HetSGG) framework that captures relation-aware context using message passing neural networks. We devise a novel message passing layer, called relation-aware message passing neural network (RMP), that aggregates the contextual information of an image considering the predicate type between objects. Our extensive evaluations demonstrate that HetSGG outperforms state-of-the-art methods, especially outperforming on tail predicate classes.
Scene understanding is an essential and challenging task in computer vision. To provide the visually fundamental graphical structure of an image, the scene graph has received increased attention due to its powerful semantic representation. However, it is difficult to draw a proper scene graph for image retrieval, image generation, and multi-modal applications. The conventional scene graph annotation interface is not easy to use in image annotations, and the automatic scene graph generation approaches using deep neural networks are prone to generate redundant content while disregarding details. In this work, we propose SGDraw, a scene graph drawing interface using object-oriented scene graph representation to help users draw and edit scene graphs interactively. For the proposed object-oriented representation, we consider the objects, attributes, and relationships of objects as a structural unit. SGDraw provides a web-based scene graph annotation and generation tool for scene understanding applications. To verify the effectiveness of the proposed interface, we conducted a comparison study with the conventional tool and the user experience study. The results show that SGDraw can help generate scene graphs with richer details and describe the images more accurately than traditional bounding box annotations. We believe the proposed SGDraw can be useful in various vision tasks, such as image retrieval and generation.
GPS trajectories are the essential foundations for many trajectory-based applications, such as travel time estimation, traffic prediction and trajectory similarity measurement. Most applications require a large amount of high sample rate trajectories to achieve a good performance. However, many real-life trajectories are collected with low sample rate due to energy concern or other constraints.We study the task of trajectory recovery in this paper as a means for increasing the sample rate of low sample trajectories. Currently, most existing works on trajectory recovery follow a sequence-to-sequence diagram, with an encoder to encode a trajectory and a decoder to recover real GPS points in the trajectory. However, these works ignore the topology of road network and only use grid information or raw GPS points as input. Therefore, the encoder model is not able to capture rich spatial information of the GPS points along the trajectory, making the prediction less accurate and lack spatial consistency. In this paper, we propose a road network enhanced transformer-based framework, namely RNTrajRec, for trajectory recovery. RNTrajRec first uses a graph model, namely GridGNN, to learn the embedding features of each road segment. It next develops a spatial-temporal transformer model, namely GPSFormer, to learn rich spatial and temporal features along with a Sub-Graph Generation module to capture the spatial features for each GPS point in the trajectory. It finally forwards the outputs of encoder model into a multi-task decoder model to recover the missing GPS points. Extensive experiments based on three large-scale real-life trajectory datasets confirm the effectiveness of our approach.
In this work we propose a novel end-to-end multi-stage Knowledge Graph (KG) generation system from textual inputs, separating the overall process into two stages. The graph nodes are generated first using pretrained language model, followed by a simple edge construction head, enabling efficient KG extraction from the text. For each stage we consider several architectural choices that can be used depending on the available training resources. We evaluated the model on a recent WebNLG 2020 Challenge dataset, matching the state-of-the-art performance on text-to-RDF generation task, as well as on New York Times (NYT) and a large-scale TekGen datasets, showing strong overall performance, outperforming the existing baselines. We believe that the proposed system can serve as a viable KG construction alternative to the existing linearization or sampling-based graph generation approaches. Our code can be found at https://github.com/IBM/Grapher
Generating graph-structured data is a challenging problem, which requires learning the underlying distribution of graphs. Various models such as graph VAE, graph GANs, and graph diffusion models have been proposed to generate meaningful and reliable graphs, among which the diffusion models have achieved state-of-the-art performance. In this paper, we argue that running full-rank diffusion SDEs on the whole graph adjacency matrix space hinders diffusion models from learning graph topology generation, and hence significantly deteriorates the quality of generated graph data. To address this limitation, we propose an efficient yet effective Graph Spectral Diffusion Model (GSDM), which is driven by low-rank diffusion SDEs on the graph spectrum space. Our spectral diffusion model is further proven to enjoy a substantially stronger theoretical guarantee than standard diffusion models. Extensive experiments across various datasets demonstrate that, our proposed GSDM turns out to be the SOTA model, by exhibiting both significantly higher generation quality and much less computational consumption than the baselines.