Graphons are general and powerful models for generating graphs of varying size. In this paper, we propose to directly model graphons using neural networks, obtaining Implicit Graphon Neural Representation (IGNR). Existing work in modeling and reconstructing graphons often approximates a target graphon by a fixed resolution piece-wise constant representation. Our IGNR has the benefit that it can represent graphons up to arbitrary resolutions, and enables natural and efficient generation of arbitrary sized graphs with desired structure once the model is learned. Furthermore, we allow the input graph data to be unaligned and have different sizes by leveraging the Gromov-Wasserstein distance. We first demonstrate the effectiveness of our model by showing its superior performance on a graphon learning task. We then propose an extension of IGNR that can be incorporated into an auto-encoder framework, and demonstrate its good performance under a more general setting of graphon learning. We also show that our model is suitable for graph representation learning and graph generation.
Recent approaches to empathetic response generation incorporate emotion causalities to enhance comprehension of both the user's feelings and experiences. However, these approaches suffer from two critical issues. First, they only consider causalities between the user's emotion and the user's experiences, and ignore those between the user's experiences. Second, they neglect interdependence among causalities and reason them independently. To solve the above problems, we expect to reason all plausible causalities interdependently and simultaneously, given the user's emotion, dialogue history, and future dialogue content. Then, we infuse these causalities into response generation for empathetic responses. Specifically, we design a new model, i.e., the Conditional Variational Graph Auto-Encoder (CVGAE), for the causality reasoning, and adopt a multi-source attention mechanism in the decoder for the causality infusion. We name the whole framework as CARE, abbreviated for CAusality Reasoning for Empathetic conversation. Experimental results indicate that our method achieves state-of-the-art performance.
Generative models for graph data are an important research topic in machine learning. Graph data comprise two levels that are typically analyzed separately: node-level properties such as the existence of a link between a pair of nodes, and global aggregate graph-level statistics, such as motif counts. This paper proposes a new multi-level framework that jointly models node-level properties and graph-level statistics, as mutually reinforcing sources of information. We introduce a new micro-macro training objective for graph generation that combines node-level and graph-level losses. We utilize the micro-macro objective to improve graph generation with a GraphVAE, a well-established model based on graph-level latent variables, that provides fast training and generation time for medium-sized graphs. Our experiments show that adding micro-macro modeling to the GraphVAE model improves graph quality scores up to 2 orders of magnitude on five benchmark datasets, while maintaining the GraphVAE generation speed advantage.
Multivariate time-series forecasting is a critical task for many applications, and graph time-series network is widely studied due to its capability to capture the spatial-temporal correlation simultaneously. However, most existing works focus more on learning with the explicit prior graph structure, while ignoring potential information from the implicit graph structure, yielding incomplete structure modeling. Some recent works attempt to learn the intrinsic or implicit graph structure directly while lacking a way to combine explicit prior structure with implicit structure together. In this paper, we propose Regularized Graph Structure Learning (RGSL) model to incorporate both explicit prior structure and implicit structure together, and learn the forecasting deep networks along with the graph structure. RGSL consists of two innovative modules. First, we derive an implicit dense similarity matrix through node embedding, and learn the sparse graph structure using the Regularized Graph Generation (RGG) based on the Gumbel Softmax trick. Second, we propose a Laplacian Matrix Mixed-up Module (LM3) to fuse the explicit graph and implicit graph together. We conduct experiments on three real-word datasets. Results show that the proposed RGSL model outperforms existing graph forecasting algorithms with a notable margin, while learning meaningful graph structure simultaneously. Our code and models are made publicly available at https://github.com/alipay/RGSL.git.
Learning energy-based models (EBMs) is known to be difficult especially on discrete data where gradient-based learning strategies cannot be applied directly. Although ratio matching is a sound method to learn discrete EBMs, it suffers from expensive computation and excessive memory requirements, thereby resulting in difficulties in learning EBMs on high-dimensional data. Motivated by these limitations, in this study, we propose ratio matching with gradient-guided importance sampling (RMwGGIS). Particularly, we use the gradient of the energy function w.r.t. the discrete data space to approximately construct the provably optimal proposal distribution, which is subsequently used by importance sampling to efficiently estimate the original ratio matching objective. We perform experiments on density modeling over synthetic discrete data, graph generation, and training Ising models to evaluate our proposed method. The experimental results demonstrate that our method can significantly alleviate the limitations of ratio matching, perform more effectively in practice, and scale to high-dimensional problems. Our implementation is available at https://github.com/divelab/RMwGGIS.
Recently there has been increasing interest in developing and deploying deep graph learning algorithms for many tasks, such as fraud detection and recommender systems. Albeit, there is a limited number of publicly available graph-structured datasets, most of which are tiny compared to production-sized applications or are limited in their application domain. This work tackles this shortcoming by proposing a scalable synthetic graph generation tool to scale the datasets to production-size graphs with trillions of edges and billions of nodes. The tool learns a series of parametric models from proprietary datasets that can be released to researchers to study various graph methods on the synthetic data increasing prototype development and novel applications. We demonstrate the generalizability of the framework across a series of datasets, mimicking structural and feature distributions as well as the ability to scale them across varying sizes demonstrating their usefulness for benchmarking and model development. Code can be found on https://github.com/NVIDIA/DeepLearningExamples/tree/master/Tools/DGLPyTorch/SyntheticGraphGeneration.
This work introduces DiGress, a discrete denoising diffusion model for generating graphs with categorical node and edge attributes. Our model utilizes a discrete diffusion process that progressively edits graphs with noise, through the process of adding or removing edges and changing the categories. A graph transformer network is trained to revert this process, simplifying the problem of distribution learning over graphs into a sequence of node and edge classification tasks. We further improve sample quality by introducing a Markovian noise model that preserves the marginal distribution of node and edge types during diffusion, and by incorporating auxiliary graph-theoretic features. A procedure for conditioning the generation on graph-level features is also proposed. DiGress achieves state-of-the-art performance on molecular and non-molecular datasets, with up to 3x validity improvement on a planar graph dataset. It is also the first model to scale to the large GuacaMol dataset containing 1.3M drug-like molecules without the use of molecule-specific representations.
Diffusion models have proven effective for various applications such as images, audio and graph generation. Other important applications are image super-resolution and the solution of inverse problems. More recently, some works have used stochastic differential equations (SDEs) to generalize diffusion models to continuous time. In this work, we introduce SDEs to generate super-resolution face images. To the best of our knowledge, this is the first time SDEs have been used for such an application. The proposed method provides an improved peak signal-to-noise ratio (PSNR), structural similarity index measure (SSIM), and consistency than the existing super-resolution methods based on diffusion models. In particular, we also assess the potential application of this method for the face recognition task. A generic facial feature extractor is used to compare the super-resolution images with the ground truth and superior results were obtained compared with other methods. Our code is publicly available at https://github.com/marcelowds/sr-sde
Recently, increasing efforts have been focused on Weakly Supervised Scene Graph Generation (WSSGG). The mainstream solution for WSSGG typically follows the same pipeline: they first align text entities in the weak image-level supervisions (e.g., unlocalized relation triplets or captions) with image regions, and then train SGG models in a fully-supervised manner with aligned instance-level "pseudo" labels. However, we argue that most existing WSSGG works only focus on object-consistency, which means the grounded regions should have the same object category label as text entities. While they neglect another basic requirement for an ideal alignment: interaction-consistency, which means the grounded region pairs should have the same interactions (i.e., visual relations) as text entity pairs. Hence, in this paper, we propose to enhance a simple grounding module with both object-aware and interaction-aware knowledge to acquire more reliable pseudo labels. To better leverage these two types of knowledge, we regard them as two teachers and fuse their generated targets to guide the training process of our grounding module. Specifically, we design two different strategies to adaptively assign weights to different teachers by assessing their reliability on each training sample. Extensive experiments have demonstrated that our method consistently improves WSSGG performance on various kinds of weak supervision.
Molecular representation learning has attracted much attention recently. A molecule can be viewed as a 2D graph with nodes/atoms connected by edges/bonds, and can also be represented by a 3D conformation with 3-dimensional coordinates of all atoms. We note that most previous work handles 2D and 3D information separately, while jointly leveraging these two sources may foster a more informative representation. In this work, we explore this appealing idea and propose a new representation learning method based on a unified 2D and 3D pre-training. Atom coordinates and interatomic distances are encoded and then fused with atomic representations through graph neural networks. The model is pre-trained on three tasks: reconstruction of masked atoms and coordinates, 3D conformation generation conditioned on 2D graph, and 2D graph generation conditioned on 3D conformation. We evaluate our method on 11 downstream molecular property prediction tasks: 7 with 2D information only and 4 with both 2D and 3D information. Our method achieves state-of-the-art results on 10 tasks, and the average improvement on 2D-only tasks is 8.3%. Our method also achieves significant improvement on two 3D conformation generation tasks.
The current studies of Scene Graph Generation (SGG) focus on solving the long-tailed problem for generating unbiased scene graphs. However, most de-biasing methods overemphasize the tail predicates and underestimate head ones throughout training, thereby wrecking the representation ability of head predicate features. Furthermore, these impaired features from head predicates harm the learning of tail predicates. In fact, the inference of tail predicates heavily depends on the general patterns learned from head ones, e.g., "standing on" depends on "on". Thus, these de-biasing SGG methods can neither achieve excellent performance on tail predicates nor satisfying behaviors on head ones. To address this issue, we propose a Dual-branch Hybrid Learning network (DHL) to take care of both head predicates and tail ones for SGG, including a Coarse-grained Learning Branch (CLB) and a Fine-grained Learning Branch (FLB). Specifically, the CLB is responsible for learning expertise and robust features of head predicates, while the FLB is expected to predict informative tail predicates. Furthermore, DHL is equipped with a Branch Curriculum Schedule (BCS) to make the two branches work well together. Experiments show that our approach achieves a new state-of-the-art performance on VG and GQA datasets and makes a trade-off between the performance of tail predicates and head ones. Moreover, extensive experiments on two downstream tasks (i.e., Image Captioning and Sentence-to-Graph Retrieval) further verify the generalization and practicability of our method.
As the field of Graph Neural Networks (GNN) continues to grow, it experiences a corresponding increase in the need for large, real-world datasets to train and test new GNN models on challenging, realistic problems. Unfortunately, such graph datasets are often generated from online, highly privacy-restricted ecosystems, which makes research and development on these datasets hard, if not impossible. This greatly reduces the amount of benchmark graphs available to researchers, causing the field to rely only on a handful of publicly-available datasets. To address this problem, we introduce a novel graph generative model, Computation Graph Transformer (CGT) that learns and reproduces the distribution of real-world graphs in a privacy-controlled way. More specifically, CGT (1) generates effective benchmark graphs on which GNNs show similar task performance as on the source graphs, (2) scales to process large-scale graphs, (3) incorporates off-the-shelf privacy modules to guarantee end-user privacy of the generated graph. Extensive experiments across a vast body of graph generative models show that only our model can successfully generate privacy-controlled, synthetic substitutes of large-scale real-world graphs that can be effectively used to benchmark GNN models.
Detecting which nodes in graphs are outliers is a relatively new machine learning task with numerous applications. Despite the proliferation of algorithms developed in recent years for this task, there has been no standard comprehensive setting for performance evaluation. Consequently, it has been difficult to understand which methods work well and when under a broad range of settings. To bridge this gap, we present--to the best of our knowledge--the first comprehensive benchmark for unsupervised outlier node detection on static attributed graphs called BOND, with the following highlights. (1) We benchmark the outlier detection performance of 14 methods ranging from classical matrix factorization to the latest graph neural networks. (2) Using nine real datasets, our benchmark assesses how the different detection methods respond to two major types of synthetic outliers and separately to "organic" (real non-synthetic) outliers. (3) Using an existing random graph generation technique, we produce a family of synthetically generated datasets of different graph sizes that enable us to compare the running time and memory usage of the different outlier detection algorithms. Based on our experimental results, we discuss the pros and cons of existing graph outlier detection algorithms, and we highlight opportunities for future research. Importantly, our code is freely available and meant to be easily extendable: https://github.com/pygod-team/pygod/tree/main/benchmark
Unbiased SGG has achieved significant progress over recent years. However, almost all existing SGG models have overlooked the ground-truth annotation qualities of prevailing SGG datasets, i.e., they always assume: 1) all the manually annotated positive samples are equally correct; 2) all the un-annotated negative samples are absolutely background. In this paper, we argue that both assumptions are inapplicable to SGG: there are numerous "noisy" groundtruth predicate labels that break these two assumptions, and these noisy samples actually harm the training of unbiased SGG models. To this end, we propose a novel model-agnostic NoIsy label CorrEction strategy for SGG: NICE. NICE can not only detect noisy samples but also reassign more high-quality predicate labels to them. After the NICE training, we can obtain a cleaner version of SGG dataset for model training. Specifically, NICE consists of three components: negative Noisy Sample Detection (Neg-NSD), positive NSD (Pos-NSD), and Noisy Sample Correction (NSC). Firstly, in Neg-NSD, we formulate this task as an out-of-distribution detection problem, and assign pseudo labels to all detected noisy negative samples. Then, in Pos-NSD, we use a clustering-based algorithm to divide all positive samples into multiple sets, and treat the samples in the noisiest set as noisy positive samples. Lastly, in NSC, we use a simple but effective weighted KNN to reassign new predicate labels to noisy positive samples. Extensive results on different backbones and tasks have attested to the effectiveness and generalization abilities of each component of NICE.
We propose a novel and trainable graph unpooling layer for effective graph generation. Given a graph with features, the unpooling layer enlarges this graph and learns its desired new structure and features. Since this unpooling layer is trainable, it can be applied to graph generation either in the decoder of a variational autoencoder or in the generator of a generative adversarial network (GAN). We prove that the unpooled graph remains connected and any connected graph can be sequentially unpooled from a 3-nodes graph. We apply the unpooling layer within the GAN generator. Since the most studied instance of graph generation is molecular generation, we test our ideas in this context. Using the QM9 and ZINC datasets, we demonstrate the improvement obtained by using the unpooling layer instead of an adjacency-matrix-based approach.
Molecular structure recognition is the task of translating a molecular image into its graph structure. Significant variation in drawing styles and conventions exhibited in chemical literature poses a significant challenge for automating this task. In this paper, we propose MolScribe, a novel image-to-graph generation model that explicitly predicts atoms and bonds, along with their geometric layouts, to construct the molecular structure. Our model flexibly incorporates symbolic chemistry constraints to recognize chirality and expand abbreviated structures. We further develop data augmentation strategies to enhance the model robustness against domain shifts. In experiments on both synthetic and realistic molecular images, MolScribe significantly outperforms previous models, achieving 76-93% accuracy on public benchmarks. Chemists can also easily verify MolScribe's prediction, informed by its confidence estimation and atom-level alignment with the input image. MolScribe is publicly available through Python and web interfaces: https://github.com/thomas0809/MolScribe.
Temporal domain generalization is a promising yet extremely challenging area where the goal is to learn models under temporally changing data distributions and generalize to unseen data distributions following the trends of the change. The advancement of this area is challenged by: 1) characterizing data distribution drift and its impacts on models, 2) expressiveness in tracking the model dynamics, and 3) theoretical guarantee on the performance. To address them, we propose a Temporal Domain Generalization with Drift-Aware Dynamic Neural Network (DRAIN) framework. Specifically, we formulate the problem into a Bayesian framework that jointly models the relation between data and model dynamics. We then build a recurrent graph generation scenario to characterize the dynamic graph-structured neural networks learned across different time points. It captures the temporal drift of model parameters and data distributions and can predict models in the future without the presence of future data. In addition, we explore theoretical guarantees of the model performance under the challenging temporal DG setting and provide theoretical analysis, including uncertainty and generalization error. Finally, extensive experiments on several real-world benchmarks with temporal drift demonstrate the effectiveness and efficiency of the proposed method.
Scene graph generation (SGG) aims to detect objects and predict their pairwise relationships within an image. Current SGG methods typically utilize graph neural networks (GNNs) to acquire context information between objects/relationships. Despite their effectiveness, however, current SGG methods only assume scene graph homophily while ignoring heterophily. Accordingly, in this paper, we propose a novel Heterophily Learning Network (HL-Net) to comprehensively explore the homophily and heterophily between objects/relationships in scene graphs. More specifically, HL-Net comprises the following 1) an adaptive reweighting transformer module, which adaptively integrates the information from different layers to exploit both the heterophily and homophily in objects; 2) a relationship feature propagation module that efficiently explores the connections between relationships by considering heterophily in order to refine the relationship representation; 3) a heterophily-aware message-passing scheme to further distinguish the heterophily and homophily between objects/relationships, thereby facilitating improved message passing in graphs. We conducted extensive experiments on two public datasets: Visual Genome (VG) and Open Images (OI). The experimental results demonstrate the superiority of our proposed HL-Net over existing state-of-the-art approaches. In more detail, HL-Net outperforms the second-best competitors by 2.1$\%$ on the VG dataset for scene graph classification and 1.2$\%$ on the IO dataset for the final score. Code is available at https://github.com/siml3/HL-Net.
Scene graph generation (SGG) aims to detect objects and predict the relationships between each pair of objects. Existing SGG methods usually suffer from several issues, including 1) ambiguous object representations, as graph neural network-based message passing (GMP) modules are typically sensitive to spurious inter-node correlations, and 2) low diversity in relationship predictions due to severe class imbalance and a large number of missing annotations. To address both problems, in this paper, we propose a regularized unrolling network (RU-Net). We first study the relation between GMP and graph Laplacian denoising (GLD) from the perspective of the unrolling technique, determining that GMP can be formulated as a solver for GLD. Based on this observation, we propose an unrolled message passing module and introduce an $\ell_p$-based graph regularization to suppress spurious connections between nodes. Second, we propose a group diversity enhancement module that promotes the prediction diversity of relationships via rank maximization. Systematic experiments demonstrate that RU-Net is effective under a variety of settings and metrics. Furthermore, RU-Net achieves new state-of-the-arts on three popular databases: VG, VRD, and OI. Code is available at https://github.com/siml3/RU-Net.
Most current AI systems rely on the premise that the input visual data are sufficient to achieve competitive performance in various computer vision tasks. However, the classic task setup rarely considers the challenging, yet common practical situations where the complete visual data may be inaccessible due to various reasons (e.g., restricted view range and occlusions). To this end, we investigate a computer vision task setting with incomplete visual input data. Specifically, we exploit the Scene Graph Generation (SGG) task with various levels of visual data missingness as input. While insufficient visual input intuitively leads to performance drop, we propose to supplement the missing visions via the natural language dialog interactions to better accomplish the task objective. We design a model-agnostic Supplementary Interactive Dialog (SI-Dial) framework that can be jointly learned with most existing models, endowing the current AI systems with the ability of question-answer interactions in natural language. We demonstrate the feasibility of such a task setting with missing visual input and the effectiveness of our proposed dialog module as the supplementary information source through extensive experiments and analysis, by achieving promising performance improvement over multiple baselines.