知识图谱

Knowledge graphs (KGs) are powerful in terms of their inference abilities, but are also notorious for their incompleteness and long-tail distribution of relations. To address these challenges and expand the coverage of KGs, few-shot KG completion aims to make predictions for triplets involving novel relations when only a few training triplets are provided as reference. Previous methods have focused on designing local neighbor aggregators to learn entity-level information and/or imposing sequential dependency assumption at the triplet level to learn meta relation information. However, pairwise triplet-level interactions and context-level relational information have been largely overlooked for learning meta representations of few-shot relations. In this paper, we propose a hierarchical relational learning method (HiRe) for few-shot KG completion. By jointly capturing three levels of relational information (entity-level, triplet-level and context-level), HiRe can effectively learn and refine the meta representation of few-shot relations, and consequently generalize well to new unseen relations. Extensive experiments on two benchmark datasets validate the superiority of HiRe over state-of-the-art methods. The code of HiRe can be found in supplementary material and will be released after acceptance.

AutoML has demonstrated remarkable success in finding an effective neural architecture for a given machine learning task defined by a specific dataset and an evaluation metric. However, most present AutoML techniques consider each task independently from scratch, which requires exploring many architectures, leading to high computational cost. Here we propose AutoTransfer, an AutoML solution that improves search efficiency by transferring the prior architectural design knowledge to the novel task of interest. Our key innovation includes a task-model bank that captures the model performance over a diverse set of GNN architectures and tasks, and a computationally efficient task embedding that can accurately measure the similarity among different tasks. Based on the task-model bank and the task embeddings, we estimate the design priors of desirable models of the novel task, by aggregating a similarity-weighted sum of the top-K design distributions on tasks that are similar to the task of interest. The computed design priors can be used with any AutoML search algorithm. We evaluate AutoTransfer on six datasets in the graph machine learning domain. Experiments demonstrate that (i) our proposed task embedding can be computed efficiently, and that tasks with similar embeddings have similar best-performing architectures; (ii) AutoTransfer significantly improves search efficiency with the transferred design priors, reducing the number of explored architectures by an order of magnitude. Finally, we release GNN-Bank-101, a large-scale dataset of detailed GNN training information of 120,000 task-model combinations to facilitate and inspire future research.

Knowledge graphs are inherently incomplete. Therefore substantial research has been directed toward knowledge graph completion (KGC), i.e., predicting missing triples from the information represented in the knowledge graph (KG). KG embedding models (KGEs) have yielded promising results for KGC, yet any current KGE is incapable of: (1) fully capturing vital inference patterns (e.g., composition), (2) capturing prominent patterns jointly (e.g., hierarchy and composition), and (3) providing an intuitive interpretation of captured patterns. In this work, we propose ExpressivE, a fully expressive spatio-functional KGE that solves all these challenges simultaneously. ExpressivE embeds pairs of entities as points and relations as hyper-parallelograms in the virtual triple space $\mathbb{R}^{2d}$. This model design allows ExpressivE not only to capture a rich set of inference patterns jointly but additionally to display any supported inference pattern through the spatial relation of hyper-parallelograms, offering an intuitive and consistent geometric interpretation of ExpressivE embeddings and their captured patterns. Experimental results on standard KGC benchmarks reveal that ExpressivE is competitive with state-of-the-art KGEs and even significantly outperforms them on WN18RR.

In the past decades, many large graphs with millions of nodes have been collected/constructed. The high computational cost and significant visualization difficulty hinder the analysis of large graphs. To overcome the difficulties, researchers have developed many graph subsampling approaches to provide a rough sketch that preserves global properties. By selecting representative nodes, these graph subsampling methods can help researchers estimate the graph statistics, e.g., the number of communities, of the large graph from the subsample. However, the available subsampling methods, e.g., degree node sampler and random walk sampler, tend to leave out minority communities because nodes with high degrees are more likely to be sampled. To overcome the shortcomings of the existing methods, we are motivated to apply the community information hidden in the graph to the subsampling method. Though the community structure is unavailable, community structure information can be obtained by applying geometric methods to a graph. An analog of Ricci curvature in the manifold is defined for the graph, i.e., Ollivier Ricci curvature. Based on the asymptotic results about the within-community edge and between-community edge's OR curvature, we propose a subsampling algorithm based on our theoretical results, the Ollivier-Ricci curvature Gradient-based subsampling (ORG-sub) algorithm. The proposed ORG-sub algorithm has two main contributions: First, ORG-sub provides a rigorous theoretical guarantee that the probability of ORG-sub taking all communities into the final subgraph converges to one. Second, extensive experiments on synthetic and benchmark datasets demonstrate the advantages of our algorithm.

Crossmodal knowledge distillation (KD) extends traditional knowledge distillation to the area of multimodal learning and demonstrates great success in various applications. To achieve knowledge transfer across modalities, a pretrained network from one modality is adopted as the teacher to provide supervision signals to a student network learning from the other modality. In contrast to the empirical success reported in prior works, the working mechanism of crossmodal KD remains a mystery. In this paper, we present a thorough understanding of crossmodal KD. We begin by providing two failure cases and demonstrate that KD is not a universal cure in crossmodal knowledge transfer. We then present the modality Venn diagram to understand modality relationships and the modality focusing hypothesis revealing the decisive factor in the efficacy of crossmodal KD. Experimental results on 6 multimodal datasets help justify our hypothesis, diagnose failure cases, and point directions to improve crossmodal knowledge transfer in the future.

Bridging geometry and topology, curvature is a powerful and expressive invariant. While the utility of curvature has been theoretically and empirically confirmed in the context of manifolds and graphs, its generalization to the emerging domain of hypergraphs has remained largely unexplored. On graphs, the Ollivier-Ricci curvature measures differences between random walks via Wasserstein distances, thus grounding a geometric concept in ideas from probability theory and optimal transport. We develop Orchid, a flexible framework generalizing Ollivier-Ricci curvature to hypergraphs, and prove that the resulting curvatures have favorable theoretical properties. Through extensive experiments on synthetic and real-world hypergraphs from different domains, we demonstrate that Orchid curvatures are both scalable and useful to perform a variety of hypergraph tasks in practice.

This paper presents a new pre-trained language model, NewModel, which improves the original DeBERTa model by replacing mask language modeling (MLM) with replaced token detection (RTD), a more sample-efficient pre-training task. Our analysis shows that vanilla embedding sharing in ELECTRA hurts training efficiency and model performance. This is because the training losses of the discriminator and the generator pull token embeddings in different directions, creating the “tug-of-war” dynamics. We thus propose a new gradient-disentangled embedding sharing method that avoids the tug-of-war dynamics, improving both training efficiency and the quality of the pre-trained model. We have pre-trained NewModel using the same settings as DeBERTa to demonstrate its exceptional performance on a wide range of downstream natural language understanding (NLU) tasks. Taking the GLUE benchmark with eight tasks as an example, the NewModel Large model achieves a 91.37% average score, which is 1.37% over DeBERTa and 1.91% over ELECTRA, setting a new state-of-the-art (SOTA) among the models with a similar structure. Furthermore, we have pre-trained a multi-lingual model mNew-Model and observed a larger improvement over strong baselines compared to English models. For example, the mNewModel Base achieves a 79.8% zero-shot cross-lingual accuracy on XNLI and a 3.6% improvement over XLM-R Base, creating a new SOTA on this benchmark. We will make our model and code publicly available.

Designing expressive Graph Neural Networks (GNNs) is a central topic in learning graph-structured data. While numerous approaches have been proposed to improve GNNs with respect to the Weisfeiler-Lehman (WL) test, for most of them, there is still a lack of deep understanding of what additional power they can systematically and provably gain. In this paper, we take a fundamentally different perspective to study the expressive power of GNNs beyond the WL test. Specifically, we introduce a novel class of expressivity metrics via graph biconnectivity and highlight their importance in both theory and practice. As biconnectivity can be easily calculated using simple algorithms that have linear computational costs, it is natural to expect that popular GNNs can learn it easily as well. However, after a thorough review of prior GNN architectures, we surprisingly find that most of them are not expressive for any of these metrics. The only exception is the ESAN framework (Bevilacqua et al., 2022), for which we give a theoretical justification of its power. We proceed to introduce a principled and more efficient approach, called the Generalized Distance Weisfeiler-Lehman (GD-WL), which is provably expressive for all biconnectivity metrics. Practically, we show GD-WL can be implemented by a Transformer-like architecture that preserves expressiveness and enjoys full parallelizability. A set of experiments on both synthetic and real datasets demonstrates that our approach can consistently outperform prior GNN architectures.

Traditional Dictionary Learning (DL) aims to approximate data vectors as sparse linear combinations of basis elements (atoms) and is widely used in machine learning, computer vision, and signal processing. To extend DL to graphs, Vincent-Cuaz et al. 2021 propose a method, called GDL, which describes the topology of each graph with a pairwise relation matrix (PRM) and compares PRMs via the Gromov-Wasserstein Discrepancy (GWD). However, the lack of robustness often excludes GDL from a variety of real-world applications since GWD is sensitive to the structural noise in graphs. This paper proposes an improved graph dictionary learning algorithm based on a robust Gromov-Wasserstein discrepancy (RGWD) which has theoretically sound properties and an efficient numerical scheme. Based on such a discrepancy, our dictionary learning algorithm can learn atoms from noisy graph data. Experimental results demonstrate that our algorithm achieves good performance on both simulated and real-world datasets.

Much of the data we encounter in the real world can be represented as directed graphs. In this work, we introduce a general family of representations for directed graphs through connected time-oriented Lorentz manifolds, called "spacetimes" in general relativity. Spacetimes intrinsically contain a causal structure that indicates whether or not there exists a causal or even chronological order between points of the manifold, called events. This chronological order allows us to naturally represent directed edges via imposing the correct ordering when the nodes are embedded as events in the spacetime. Previous work in machine learning only considers embeddings lying on the simplest Lorentz manifold or does not exploit the connection between Lorentzian pre-length spaces and directed graphs. We introduce a well-defined approach to map data onto a general family of spacetimes. We empirically evaluate our framework in the tasks of hierarchy extraction of undirected graphs, directed link prediction and representation of directed graphs.

This paper studies learning on text-attributed graphs (TAGs), where each node is associated with a text description. An ideal solution for such a problem would be integrating both the text and graph structure information with large language models and graph neural networks (GNNs). However, the problem becomes very challenging when graphs are large due to the high computational complexity brought by training large language models and GNNs together. In this paper, we propose an efficient and effective solution to learning on large text-attributed graphs by fusing graph structure and language learning with a variational Expectation-Maximization (EM) framework, called GLEM. Instead of simultaneously training large language models and GNNs on big graphs, GLEM proposes to alternatively update the two modules in the E-step and M-step. Such a procedure allows training the two modules separately while simultaneously allowing the two modules to interact and mutually enhance each other. Extensive experiments on multiple data sets demonstrate the efficiency and effectiveness of the proposed approach.

Feature distillation makes the student mimic the intermediate features of the teacher. Nearly all existing feature-distillation methods use L2 distance or its slight variants as the distance metric between teacher and student features. However, while L2 distance is isotropic w.r.t. all dimensions, the neural network’s operation on different dimensions is usually anisotropic, i.e., perturbations with the same 2-norm but in different dimensions of intermediate features lead to changes in the final output with largely different magnitude. Considering this, we argue that the similarity between teacher and student features should \textit{not} be measured merely based on their appearance (i.e., L2 distance), but should, more importantly, be measured by their difference in function, namely how later layers of the network will read, decode, and process them. Therefore, we propose Function-Consistent Feature Distillation (FCFD), which explicitly optimizes the functional similarity between teacher and student features. The core idea of FCFD is to make teacher and student features not only numerically similar, but more importantly produce similar outputs when fed to the later part of the same network. With FCFD, the student mimics the teacher more faithfully and learns more from the teacher. Extensive experiments on image classification and object detection demonstrate the superiority of FCFD to existing methods. Furthermore, we can combine FCFD with many existing methods to obtain even higher accuracy. Our codes are available at https://github.com/LiuDongyang6/FCFD.

Prompt tuning approaches, which learn task-specific soft prompts for a downstream task conditioning on frozen pre-trained models, have attracted growing interest due to its parameter efficiency. With large language models and sufficient training data, prompt tuning performs comparably to full-model tuning. However, with limited training samples in few-shot settings, prompt tuning fails to match the performance of full-model fine-tuning. In this work, we focus on improving the few-shot performance of prompt tuning by transferring knowledge from soft prompts of source tasks with abundant training samples. Recognizing the good generalization capabilities of ensemble methods in low-data regime, we first experiment and show that a simple ensemble of model predictions based on different source prompts, outperforms existing multi-prompt knowledge transfer approaches such as source prompt fusion in the few-shot setting. Motivated by this observation, we further investigate model ensembles and propose Sample-specific Ensemble of Source Models (SESoM). SESoM learns to adjust the contribution of each source model for each target sample separately when ensembling source model outputs. Through this way, SESoM inherits the superior generalization of ensemble methods and simultaneously captures the sample-specific competence of each source prompt. We conduct experiments across a diverse set of eight NLP tasks using models of different scales (T5-\{base, large, XL\}) and find that SESoM consistently outperforms the existing models of the same as well as larger parametric scale by a large margin.

A powerful framework for studying graphs is to consider them as geometric graphs: nodes are randomly sampled from an underlying metric space, and any pair of nodes is connected if their distance is less than a specified neighborhood radius. Currently, the literature mostly focuses on uniform sampling and constant neighborhood radius. However, real-world graphs are likely to be better represented by a model in which the sampling density and the neighborhood radius can both vary over the latent space. For instance, in a social network communities can be modeled as densely sampled areas, and hubs as nodes with larger neighborhood radius. In this work, we first perform a rigorous mathematical analysis of this (more general) class of models, including derivations of the resulting graph shift operators. The key insight is that graph shift operators should be corrected in order to avoid potential distortions introduced by the non-uniform sampling. Then, we develop methods to estimate the unknown sampling density in a self-supervised fashion.  Finally, we present exemplary applications in which the learnt density is used to 1) correct the graph shift operator and improve performance on a variety of tasks, 2) improve pooling, and 3) extract knowledge from networks. Our experimental findings support our theory and provide strong evidence for our model.

Graphs are ubiquitous in social networks and biochemistry, where Graph Neural Networks (GNN) are the state-of-the-art models for prediction. Graphs can be evolving and it is vital to formally model and understand how a trained GNN responds to graph evolution. We propose a smooth parameterization of the GNN predicted distributions using axiomatic attribution, where the distributions are on a low dimensional manifold within a high-dimensional embedding space. We exploit the differential geometric viewpoint to model distributional evolution as smooth curves on the manifold. We reparameterize families of curves on the manifold and design a convex optimization problem to find a unique curve that concisely approximates the distributional evolution for human interpretation. Extensive experiments on node classification, link prediction, and graph classification tasks with evolving graphs demonstrate the better sparsity, faithfulness, and intuitiveness of the proposed method over the state-of-the-art methods.

Message Passing Neural Networks (MPNNs) are a widely used class of Graph Neural Networks (GNNs). The limited representational power of MPNNs inspires the study of provably powerful GNN architectures. However, knowing one model is more powerful than another gives little insight about what functions they can or cannot express. It is still unclear whether these models are able to approximate specific functions such as counting certain graph substructures, which is essential for applications in biology, chemistry and social network analysis. Motivated by this, we propose to study the counting power of Subgraph MPNNs, a recent and popular class of powerful GNN models that extract rooted subgraphs for each node, assign the root node a unique identifier and encode the root node's representation within its rooted subgraph. Specifically, we prove that Subgraph MPNNs fail to count more-than-4-cycles at node level, implying that node representations cannot correctly encode the surrounding substructures like ring systems with more than four atoms. To overcome this limitation, we propose I$^2$-GNNs to extend Subgraph MPNNs by assigning different identifiers for the root node and its neighbors in each subgraph. I$^2$-GNNs' discriminative power is shown to be strictly stronger than Subgraph MPNNs and partially stronger than the 3-WL test. More importantly, I$^2$-GNNs are proven capable of counting all 3, 4, 5 and 6-cycles, covering common substructures like benzene rings in organic chemistry, while still keeping linear complexity. To the best of our knowledge, it is the first linear-time GNN model that can count 6-cycles with theoretical guarantees. We validate its counting power in cycle counting tasks and demonstrate its competitive performance in molecular prediction benchmarks.

Post hoc auditing of model fairness suffers from potential drawbacks: (1) auditing may be highly sensitive to the test samples chosen; (2) the model and/or its training data may need to be shared with an auditor thereby breaking confidentiality. We address these issues by instead providing a certificate that demonstrates that the learning algorithm itself is fair, and hence, as a consequence, so too is the trained model. We introduce a method to provide a confidential proof of fairness for training, in the context of widely used decision trees, which we term Confidential-PROFITT. We propose novel fair decision tree learning algorithms along with customized zero-knowledge proof protocols to obtain a proof of fairness that can be audited by a third party. Using zero-knowledge proofs enables us to guarantee confidentiality of both the model and its training data. We show empirically that bounding the information gain of each node with respect to the sensitive attributes reduces the unfairness of the final tree. In extensive experiments on the COMPAS, Communities and Crime, Default Credit, and Adult datasets, we demonstrate that a company can use Confidential-PROFITT to certify the fairness of their decision tree to an auditor in less than 2 minutes, thus indicating the applicability of our approach. This is true for both the demographic parity and equalized odds definitions of fairness. Finally, we extend Confidential-PROFITT to apply to ensembles of trees.

Neural Algorithmic Reasoning is an emerging area of machine learning which seeks to infuse algorithmic computation in neural networks, typically by training neural models to approximate steps of classical algorithms. In this context, much of the current work has focused on learning reachability and shortest path graph algorithms, showing that joint learning on similar algorithms is beneficial for generalisation. However, when targeting more complex problems, such "similar" algorithms become more difficult to find. Here, we propose to learn algorithms by exploiting duality of the underlying algorithmic problem. Many algorithms solve optimisation problems. We demonstrate that simultaneously learning the dual definition of these optimisation problems in algorithmic learning allows for better learning and qualitatively better solutions. Specifically, we exploit the max-flow min-cut theorem to simultaneously learn these two algorithms over synthetically generated graphs, demonstrating the effectiveness of the proposed approach. We then validate the real-world utility of our dual algorithmic reasoner by deploying it on a challenging brain vessel classification task, which likely depends on the vessels’ flow properties. We demonstrate a clear performance gain when using our model within such a context, and empirically show that learning the max-flow and min-cut algorithms together is critical for achieving such a result.

Graph neural networks (GNNs) continue to achieve state-of-the-art performance on many graph learning tasks, but rely on the assumption that a given graph is a sufficient approximation of the true neighborhood structure. In the presence of higher-order sequential dependencies, we show that the tendency of traditional graph representations to underfit each node's neighborhood causes existing GNNs to generalize poorly. To address this, we propose a novel Deep Graph Ensemble (DGE), which captures neighborhood variance by training an ensemble of GNNs on different neighborhood subspaces of the same node within a higher-order network structure. We show that DGE consistently outperforms existing GNNs on semisupervised and supervised tasks on six real-world data sets with known higher-order dependencies, even under a similar parameter budget. We demonstrate that learning diverse and accurate base classifiers is central to DGE's success, and discuss the implications of these findings for future work on GNNs.

Many works show that node-level predictions of Graph Neural Networks (GNNs) are unrobust to small, often termed adversarial, changes to the graph structure. However, because manual inspection of a graph is difficult, it is unclear if the studied perturbations always preserve a core assumption of adversarial examples: that of unchanged semantic content. To address this problem, we introduce a more principled notion of an adversarial graph, which is aware of semantic content change. Using Contextual Stochastic Block Models (CSBMs) and real-world graphs, our results suggest: $i)$ for a majority of nodes the prevalent perturbation models include a large fraction of perturbed graphs violating the unchanged semantics assumption; $ii)$ surprisingly, all assessed GNNs show over-robustness - that is robustness beyond the point of semantic change. We find this to be a complementary phenomenon to adversarial examples and show that including the label-structure of the training graph into the inference process of GNNs significantly reduces over-robustness, while having a positive effect on test accuracy and adversarial robustness. Theoretically, leveraging our new semantics-aware notion of robustness, we prove that there is no robustness-accuracy tradeoff for inductively classifying a newly added node.