N-ary relational facts represent semantic correlations among more than two entities. While recent studies have developed link prediction (LP) methods to infer missing relations for knowledge graphs (KGs) containing n-ary relational facts, they are generally limited to transductive settings. Fully inductive settings, where predictions are made on previously unseen entities, remain a significant challenge. As existing methods are mainly entity embedding-based, they struggle to capture entity-independent logical rules. To fill in this gap, we propose an n-ary subgraph reasoning framework for fully inductive link prediction (ILP) on n-ary relational facts. This framework reasons over local subgraphs and has a strong inductive inference ability to capture n-ary patterns. Specifically, we introduce a novel graph structure, the n-ary semantic hypergraph, to facilitate subgraph extraction. Moreover, we develop a subgraph aggregating network, NS-HART, to effectively mine complex semantic correlations within subgraphs. Theoretically, we provide a thorough analysis from the score function optimization perspective to shed light on NS-HART's effectiveness for n-ary ILP tasks. Empirically, we conduct extensive experiments on a series of inductive benchmarks, including transfer reasoning (with and without entity features) and pairwise subgraph reasoning. The results highlight the superiority of the n-ary subgraph reasoning framework and the exceptional inductive ability of NS-HART. The source code of this paper has been made publicly available at https://github.com/yin-gz/Nary-Inductive-SubGraph.
Link prediction is a crucial task in many downstream applications of graph machine learning. To this end, Graph Neural Network (GNN) is a widely used technique for link prediction, mainly in transductive settings, where the goal is to predict missing links between existing nodes. However, many real-life applications require an inductive setting that accommodates for new nodes, coming into an existing graph. Thus, recently inductive link prediction has attracted considerable attention, and a multi-layer perceptron (MLP) is the popular choice of most studies to learn node representations. However, these approaches have limited expressivity and do not fully capture the graph's structural signal. Therefore, in this work we propose LEAP, an inductive link prediction method based on LEArnable toPology augmentation. Unlike previous methods, LEAP models the inductive bias from both the structure and node features, and hence is more expressive. To the best of our knowledge, this is the first attempt to provide structural contexts for new nodes via learnable augmentation in inductive settings. Extensive experiments on seven real-world homogeneous and heterogeneous graphs demonstrates that LEAP significantly surpasses SOTA methods. The improvements are up to 22\% and 17\% in terms of AUC and average precision, respectively. The code and datasets are available on GitHub (https://github.com/AhmedESamy/LEAP/)
Within this paper, we show that the evaluation protocol currently used for inductive link prediction is heavily flawed as it relies on ranking the true entity in a small set of randomly sampled negative entities. Due to the limited size of the set of negatives, a simple rule-based baseline can achieve state-of-the-art results, which simply ranks entities higher based on the validity of their type. As a consequence of these insights, we reevaluate current approaches for inductive link prediction on several benchmarks using the link prediction protocol usually applied to the transductive setting. As some inductive methods suffer from scalability issues when evaluated in this setting, we propose and apply additionally an improved sampling protocol, which does not suffer from the problem mentioned above. The results of our evaluation differ drastically from the results reported in so far.
We propose Fast-and-Frugal Text-Graph (FnF-TG) Transformers, a Transformer-based framework that unifies textual and structural information for inductive link prediction in text-attributed knowledge graphs. We demonstrate that, by effectively encoding ego-graphs (1-hop neighbourhoods), we can reduce the reliance on resource-intensive textual encoders. This makes the model both fast at training and inference time, as well as frugal in terms of cost. We perform a comprehensive evaluation on three popular datasets and show that FnF-TG can achieve superior performance compared to previous state-of-the-art methods. We also extend inductive learning to a fully inductive setting, where relations don't rely on transductive (fixed) representations, as in previous work, but are a function of their textual description. Additionally, we introduce new variants of existing datasets, specifically designed to test the performance of models on unseen relations at inference time, thus offering a new test-bench for fully inductive link prediction.
Drug-target interaction (DTI) prediction is crucial for identifying new therapeutics and detecting mechanisms of action. While structure-based methods accurately model physical interactions between a drug and its protein target, cell-based assays such as Cell Painting can better capture complex DTI interactions. This paper introduces MOTIVE, a Morphological cOmpound Target Interaction Graph dataset comprising Cell Painting features for 11,000 genes and 3,600 compounds, along with their relationships extracted from seven publicly available databases. We provide random, cold-source (new drugs), and cold-target (new genes) data splits to enable rigorous evaluation under realistic use cases. Our benchmark results show that graph neural networks that use Cell Painting features consistently outperform those that learn from graph structure alone, feature-based models, and topological heuristics. MOTIVE accelerates both graph ML research and drug discovery by promoting the development of more reliable DTI prediction models. MOTIVE resources are available at https://github.com/carpenter-singh-lab/motive.
E-commerce platforms should provide detailed product descriptions (attribute values) for effective product search and recommendation. However, attribute value information is typically not available for new products. To predict unseen attribute values, large quantities of labeled training data are needed to train a traditional supervised learning model. Typically, it is difficult, time-consuming, and costly to manually label large quantities of new product profiles. In this paper, we propose a novel method to efficiently and effectively extract unseen attribute values from new products in the absence of labeled data (zero-shot setting). We propose HyperPAVE, a multi-label zero-shot attribute value extraction model that leverages inductive inference in heterogeneous hypergraphs. In particular, our proposed technique constructs heterogeneous hypergraphs to capture complex higher-order relations (i.e. user behavior information) to learn more accurate feature representations for graph nodes. Furthermore, our proposed HyperPAVE model uses an inductive link prediction mechanism to infer future connections between unseen nodes. This enables HyperPAVE to identify new attribute values without the need for labeled training data. We conduct extensive experiments with ablation studies on different categories of the MAVE dataset. The results demonstrate that our proposed HyperPAVE model significantly outperforms existing classification-based, generation-based large language models for attribute value extraction in the zero-shot setting.
Link prediction with knowledge graphs has been thoroughly studied in graph machine learning, leading to a rich landscape of graph neural network architectures with successful applications. Nonetheless, it remains challenging to transfer the success of these architectures to relational hypergraphs, where the task of link prediction is over $k$-ary relations, which is substantially harder than link prediction with knowledge graphs. In this paper, we propose a framework for link prediction with relational hypergraphs, unlocking applications of graph neural networks to fully relational structures. Theoretically, we conduct a thorough analysis of the expressive power of the resulting model architectures via corresponding relational Weisfeiler-Leman algorithms and also via logical expressiveness. Empirically, we validate the power of the proposed model architectures on various relational hypergraph benchmarks. The resulting model architectures substantially outperform every baseline for inductive link prediction, and lead to state-of-the-art results for transductive link prediction.
Link prediction is a crucial research area in knowledge graphs, with many downstream applications. In many real-world scenarios, inductive link prediction is required, where predictions have to be made among unseen entities. Embedding-based models usually need fine-tuning on new entity embeddings, and hence are difficult to be directly applied to inductive link prediction tasks. Logical rules captured by rule-based models can be directly applied to new entities with the same graph typologies, but the captured rules are discrete and usually lack generosity. Graph neural networks (GNNs) can generalize topological information to new graphs taking advantage of deep neural networks, which however may still need fine-tuning on new entity embeddings. In this paper, we propose SiaILP, a path-based model for inductive link prediction using siamese neural networks. Our model only depends on relation and path embeddings, which can be generalized to new entities without fine-tuning. Experiments show that our model achieves several new state-of-the-art performances in link prediction tasks using inductive versions of WN18RR, FB15k-237, and Nell995. Our code is available at \url{https://github.com/canlinzhang/SiaILP}.
Graph neural networks (GNNs) have shown promising performance for knowledge graph reasoning. A recent variant of GNN called progressive relational graph neural network (PRGNN), utilizes relational rules to infer missing knowledge in relational digraphs and achieves notable results. However, during reasoning with PRGNN, two important properties are often overlooked: (1) the sequentiality of relation composition, where the order of combining different relations affects the semantics of the relational rules, and (2) the lagged entity information propagation, where the transmission speed of required information lags behind the appearance speed of new entities. Ignoring these properties leads to incorrect relational rule learning and decreased reasoning accuracy. To address these issues, we propose a novel knowledge graph reasoning approach, the Relational rUle eNhanced Graph Neural Network (RUN-GNN). Specifically, RUN-GNN employs a query related fusion gate unit to model the sequentiality of relation composition and utilizes a buffering update mechanism to alleviate the negative effect of lagged entity information propagation, resulting in higher-quality relational rule learning. Experimental results on multiple datasets demonstrate the superiority of RUN-GNN is superior on both transductive and inductive link prediction tasks.
Semi-inductive link prediction (LP) in knowledge graphs (KG) is the task of predicting facts for new, previously unseen entities based on context information. Although new entities can be integrated by retraining the model from scratch in principle, such an approach is infeasible for large-scale KGs, where retraining is expensive and new entities may arise frequently. In this paper, we propose and describe a large-scale benchmark to evaluate semi-inductive LP models. The benchmark is based on and extends Wikidata5M: It provides transductive, k-shot, and 0-shot LP tasks, each varying the available information from (i) only KG structure, to (ii) including textual mentions, and (iii) detailed descriptions of the entities. We report on a small study of recent approaches and found that semi-inductive LP performance is far from transductive performance on long-tail entities throughout all experiments. The benchmark provides a test bed for further research into integrating context and textual information in semi-inductive LP models.
Applying link prediction (LP) methods over knowledge graphs (KG) for tasks such as causal event prediction presents an exciting opportunity. However, typical LP models are ill-suited for this task as they are incapable of performing inductive link prediction for new, unseen event entities and they require retraining as knowledge is added or changed in the underlying KG. We introduce a case-based reasoning model, EvCBR, to predict properties about new consequent events based on similar cause-effect events present in the KG. EvCBR uses statistical measures to identify similar events and performs path-based predictions, requiring no training step. To generalize our methods beyond the domain of event prediction, we frame our task as a 2-hop LP task, where the first hop is a causal relation connecting a cause event to a new effect event and the second hop is a property about the new event which we wish to predict. The effectiveness of our method is demonstrated using a novel dataset of newsworthy events with causal relations curated from Wikidata, where EvCBR outperforms baselines including translational-distance-based, GNN-based, and rule-based LP models.
Inductive link prediction -- where entities during training and inference stages can be different -- has shown great potential for completing evolving knowledge graphs in an entity-independent manner. Many popular methods mainly focus on modeling graph-level features, while the edge-level interactions -- especially the semantic correlations between relations -- have been less explored. However, we notice a desirable property of semantic correlations between relations is that they are inherently edge-level and entity-independent. This implies the great potential of the semantic correlations for the entity-independent inductive link prediction task. Inspired by this observation, we propose a novel subgraph-based method, namely TACO, to model Topology-Aware COrrelations between relations that are highly correlated to their topological structures within subgraphs. Specifically, we prove that semantic correlations between any two relations can be categorized into seven topological patterns, and then proposes Relational Correlation Network (RCN) to learn the importance of each pattern. To further exploit the potential of RCN, we propose Complete Common Neighbor induced subgraph that can effectively preserve complete topological patterns within the subgraph. Extensive experiments demonstrate that TACO effectively unifies the graph-level information and edge-level interactions to jointly perform reasoning, leading to a superior performance over existing state-of-the-art methods for the inductive link prediction task.
Embedding based Knowledge Graph (KG) Completion has gained much attention over the past few years. Most of the current algorithms consider a KG as a multidirectional labeled graph and lack the ability to capture the semantics underlying the schematic information. In a separate development, a vast amount of information has been captured within the Large Language Models (LLMs) which has revolutionized the field of Artificial Intelligence. KGs could benefit from these LLMs and vice versa. This vision paper discusses the existing algorithms for KG completion based on the variations for generating KG embeddings. It starts with discussing various KG completion algorithms such as transductive and inductive link prediction and entity type prediction algorithms. It then moves on to the algorithms utilizing type information within the KGs, LLMs, and finally to algorithms capturing the semantics represented in different description logic axioms. We conclude the paper with a critical reflection on the current state of work in the community and give recommendations for future directions.
Link prediction is a crucial task in graph machine learning with diverse applications. We explore the interplay between node attributes and graph topology and demonstrate that incorporating pre-trained node attributes improves the generalization power of link prediction models. Our proposed method, UPNA (Unsupervised Pre-training of Node Attributes), solves the inductive link prediction problem by learning a function that takes a pair of node attributes and predicts the probability of an edge, as opposed to Graph Neural Networks (GNN), which can be prone to topological shortcuts in graphs with power-law degree distribution. In this manner, UPNA learns a significant part of the latent graph generation mechanism since the learned function can be used to add incoming nodes to a growing graph. By leveraging pre-trained node attributes, we overcome observational bias and make meaningful predictions about unobserved nodes, surpassing state-of-the-art performance (3X to 34X improvement on benchmark datasets). UPNA can be applied to various pairwise learning tasks and integrated with existing link prediction models to enhance their generalizability and bolster graph generative models.
The task of inductive link prediction in (discrete) attributed multigraphs infers missing attributed links (relations) between nodes in new test multigraphs. Traditional relational learning methods face the challenge of limited generalization to test multigraphs containing both novel nodes and novel relation types not seen in training. Recently, under the only assumption that all relation types share the same structural predictive patterns (single task), Gao et al. (2023) proposed a link prediction method using the theoretical concept of double equivariance (equivariance for nodes & relation types), in contrast to the (single) equivariance (only for nodes) used to design Graph Neural Networks (GNNs). In this work we further extend the double equivariance concept to multi-task double equivariance, where we define link prediction in attributed multigraphs that can have distinct and potentially conflicting predictive patterns for different sets of relation types (multiple tasks). Our empirical results on real-world datasets demonstrate that our approach can effectively generalize to test graphs with multi-task structures without access to additional information.
Few-shot inductive link prediction on knowledge graphs (KGs) aims to predict missing links for unseen entities with few-shot links observed. Previous methods are limited to transductive scenarios, where entities exist in the knowledge graphs, so they are unable to handle unseen entities. Therefore, recent inductive methods utilize the sub-graphs around unseen entities to obtain the semantics and predict links inductively. However, in the few-shot setting, the sub-graphs are often sparse and cannot provide meaningful inductive patterns. In this paper, we propose a novel relational anonymous walk-guided neural process for few-shot inductive link prediction on knowledge graphs, denoted as RawNP. Specifically, we develop a neural process-based method to model a flexible distribution over link prediction functions. This enables the model to quickly adapt to new entities and estimate the uncertainty when making predictions. To capture general inductive patterns, we present a relational anonymous walk to extract a series of relational motifs from few-shot observations. These motifs reveal the distinctive semantic patterns on KGs that support inductive predictions. Extensive experiments on typical benchmark datasets demonstrate that our model derives new state-of-the-art performance.
The task of fully inductive link prediction in knowledge graphs has gained significant attention, with various graph neural networks being proposed to address it. This task presents greater challenges than traditional inductive link prediction tasks with only new nodes, as models must be capable of zero-shot generalization to both unseen nodes and unseen relation types in the inference graph. Despite the development of novel models, a unifying theoretical understanding of their success remains elusive, and the limitations of these methods are not well-studied. In this work, we introduce the concept of double permutation-equivariant representations and demonstrate its necessity for effective performance in this task. We show that many existing models, despite their diverse architectural designs, conform to this framework. However, we also identify inherent limitations in double permutation-equivariant representations, which restrict these models's ability to learn effectively on datasets with varying characteristics. Our findings suggest that while double equivariance is necessary for meta-learning across knowledge graphs from different domains, it is not sufficient. There remains a fundamental gap between double permutation-equivariant models and the concept of foundation models designed to learn patterns across all domains.
We address the challenge of building domain-specific knowledge models for industrial use cases, where labelled data and taxonomic information is initially scarce. Our focus is on inductive link prediction models as a basis for practical tools that support knowledge engineers with exploring text collections and discovering and linking new (so-called open-world) entities to the knowledge graph. We argue that - though neural approaches to text mining have yielded impressive results in the past years - current benchmarks do not reflect the typical challenges encountered in the industrial wild properly. Therefore, our first contribution is an open benchmark coined IRT2 (inductive reasoning with text) that (1) covers knowledge graphs of varying sizes (including very small ones), (2) comes with incidental, low-quality text mentions, and (3) includes not only triple completion but also ranking, which is relevant for supporting experts with discovery tasks. We investigate two neural models for inductive link prediction, one based on end-to-end learning and one that learns from the knowledge graph and text data in separate steps. These models compete with a strong bag-of-words baseline. The results show a significant advance in performance for the neural approaches as soon as the available graph data decreases for linking. For ranking, the results are promising, and the neural approaches outperform the sparse retriever by a wide margin.
Due to the open world assumption, Knowledge Graphs (KGs) are never complete. In order to address this issue, various Link Prediction (LP) methods are proposed so far. Some of these methods are inductive LP models which are capable of learning representations for entities not seen during training. However, to the best of our knowledge, none of the existing inductive LP models focus on learning representations for unseen relations. In this work, a novel Relation Aware Inductive Link preDiction (RAILD) is proposed for KG completion which learns representations for both unseen entities and unseen relations. In addition to leveraging textual literals associated with both entities and relations by employing language models, RAILD also introduces a novel graph-based approach to generate features for relations. Experiments are conducted with different existing and newly created challenging benchmark datasets and the results indicate that RAILD leads to performance improvement over the state-of-the-art models. Moreover, since there are no existing inductive LP models which learn representations for unseen relations, we have created our own baselines and the results obtained with RAILD also outperform these baselines.
Inductive link prediction (ILP) is to predict links for unseen entities in emerging knowledge graphs (KGs), considering the evolving nature of KGs. A more challenging scenario is that emerging KGs consist of only unseen entities, called as disconnected emerging KGs (DEKGs). Existing studies for DEKGs only focus on predicting enclosing links, i.e., predicting links inside the emerging KG. The bridging links, which carry the evolutionary information from the original KG to DEKG, have not been investigated by previous work so far. To fill in the gap, we propose a novel model entitled DEKG-ILP (Disconnected Emerging Knowledge Graph Oriented Inductive Link Prediction) that consists of the following two components. (1) The module CLRM (Contrastive Learning-based Relation-specific Feature Modeling) is developed to extract global relation-based semantic features that are shared between original KGs and DEKGs with a novel sampling strategy. (2) The module GSM (GNN-based Subgraph Modeling) is proposed to extract the local subgraph topological information around each link in KGs. The extensive experiments conducted on several benchmark datasets demonstrate that DEKG-ILP has obvious performance improvements compared with state-of-the-art methods for both enclosing and bridging link prediction. The source code is available online.