Knowledge graphs offer a structured representation of real-world entities and their relationships, enabling a wide range of applications from information retrieval to automated reasoning. In this paper, we conduct a systematic comparison between traditional rule-based approaches and modern deep learning methods for link prediction. We focus on KBGAT, a graph neural network model that leverages multi-head attention to jointly encode both entity and relation features within local neighborhood structures. To advance this line of research, we introduce \textbf{GCAT} (Graph Collaborative Attention Network), a refined model that enhances context aggregation and interaction between heterogeneous nodes. Experimental results on four widely-used benchmark datasets demonstrate that GCAT not only consistently outperforms rule-based methods but also achieves competitive or superior performance compared to existing neural embedding models. Our findings highlight the advantages of attention-based architectures in capturing complex relational patterns for knowledge graph completion tasks.
Link prediction infers missing or future relations between graph nodes, based on connection patterns. Scientific literature networks and knowledge graphs are typically large, sparse, and noisy, and often contain missing links between entities. We present an AI-driven hierarchical link prediction framework that integrates matrix factorization to infer hidden associations and steer discovery in complex material domains. Our method combines Hierarchical Nonnegative Matrix Factorization (HNMFk) and Boolean matrix factorization (BNMFk) with automatic model selection, as well as Logistic matrix factorization (LMF), we use to construct a three-level topic tree from a 46,862-document corpus focused on 73 transition-metal dichalcogenides (TMDs). These materials are studied in a variety of physics fields with many current and potential applications. An ensemble BNMFk + LMF approach fuses discrete interpretability with probabilistic scoring. The resulting HNMFk clusters map each material onto coherent topics like superconductivity, energy storage, and tribology. Also, missing or weakly connected links are highlight between topics and materials, suggesting novel hypotheses for cross-disciplinary exploration. We validate our method by removing publications about superconductivity in well-known superconductors, and show the model predicts associations with the superconducting TMD clusters. This shows the method finds hidden connections in a graph of material to latent topic associations built from scientific literature, especially useful when examining a diverse corpus of scientific documents covering the same class of phenomena or materials but originating from distinct communities and perspectives. The inferred links generating new hypotheses, produced by our method, are exposed through an interactive Streamlit dashboard, designed for human-in-the-loop scientific discovery.
Using message-passing graph neural networks (MPNNs) for node and link prediction is crucial in various scientific and industrial domains, which has led to the development of diverse MPNN architectures. Besides working well in practical settings, their ability to generalize beyond the training set remains poorly understood. While some studies have explored MPNNs' generalization in graph-level prediction tasks, much less attention has been given to node- and link-level predictions. Existing works often rely on unrealistic i.i.d.\@ assumptions, overlooking possible correlations between nodes or links, and assuming fixed aggregation and impractical loss functions while neglecting the influence of graph structure. In this work, we introduce a unified framework to analyze the generalization properties of MPNNs in inductive and transductive node and link prediction settings, incorporating diverse architectural parameters and loss functions and quantifying the influence of graph structure. Additionally, our proposed generalization framework can be applied beyond graphs to any classification task under the inductive or transductive setting. Our empirical study supports our theoretical insights, deepening our understanding of MPNNs' generalization capabilities in these tasks.
Graph Neural Networks (GNNs) have been widely used for various learning tasks, ranging from node classification to link prediction. They have demonstrated excellent performance in multiple domains involving graph-structured data. However, an important category of learning tasks, namely link weight prediction, has received less emphasis due to its increased complexity compared to binary link classification. Link weight prediction becomes even more challenging when considering multilayer networks, where nodes can be interconnected across multiple layers. To address these challenges, we propose a new method named Multiplex Spatial Graph Convolution Network (MSGCN), which spatially embeds information across multiple layers to predict interlayer link weights. The MSGCN model generalizes spatial graph convolution to multiplex networks and captures the geometric structure of nodes across multiple layers. Extensive experiments using data with known interlayer link information show that the MSGCN model has robust, accurate, and generalizable link weight prediction performance across a wide variety of multiplex network structures.
Semantic context surrounding a triplet $(h, r, t)$ is crucial for Knowledge Graph Completion (KGC), providing vital cues for prediction. However, traditional node-based message passing mechanisms, when applied to knowledge graphs, often introduce noise and suffer from information dilution or over-smoothing by indiscriminately aggregating information from all neighboring edges. To address this challenge, we propose a semantic-aware relational message passing. A core innovation of this framework is the introduction of a \textbf{semantic-aware Top-K neighbor selection strategy}. Specifically, this strategy first evaluates the semantic relevance between a central node and its incident edges within a shared latent space, selecting only the Top-K most pertinent ones. Subsequently, information from these selected edges is effectively fused with the central node's own representation using a \textbf{multi-head attention aggregator} to generate a semantically focused node message. In this manner, our model not only leverages the structure and features of edges within the knowledge graph but also more accurately captures and propagates the contextual information most relevant to the specific link prediction task, thereby effectively mitigating interference from irrelevant information. Extensive experiments demonstrate that our method achieves superior performance compared to existing approaches on several established benchmarks.
Graph neural networks (GNNs) are powerful tools for solving graph-related problems. Distributed GNN frameworks and systems enhance the scalability of GNNs and accelerate model training, yet most are optimized for node classification. Their performance on link prediction remains underexplored. This paper demystifies distributed training of GNNs for link prediction by investigating the issue of performance degradation when each worker trains a GNN on its assigned partitioned subgraph without having access to the entire graph. We discover that the main sources of the issue come from not only the information loss caused by graph partitioning but also the ways of drawing negative samples during model training. While sharing the complete graph information with each worker resolves the issue and preserves link prediction accuracy, it incurs a high communication cost. We propose SpLPG, which effectively leverages graph sparsification to mitigate the issue of performance degradation at a reduced communication cost. Experiment results on several public real-world datasets demonstrate the effectiveness of SpLPG, which reduces the communication overhead by up to about 80% while mostly preserving link prediction accuracy.
Link prediction in multilayer networks is a key challenge in applications such as recommendation systems and protein-protein interaction prediction. While many techniques have been developed, most rely on assumptions about shared structures and require access to raw auxiliary data, limiting their practicality. To address these issues, we propose a novel transfer learning framework for multilayer networks using a bi-level model averaging method. A $K$-fold cross-validation criterion based on edges is used to automatically weight inter-layer and intra-layer candidate models. This enables the transfer of information from auxiliary layers while mitigating model uncertainty, even without prior knowledge of shared structures. Theoretically, we prove the optimality and weight convergence of our method under mild conditions. Computationally, our framework is efficient and privacy-preserving, as it avoids raw data sharing and supports parallel processing across multiple servers. Simulations show our method outperforms others in predictive accuracy and robustness. We further demonstrate its practical value through two real-world recommendation system applications.
Graphs are a powerful data structure for representing relational data and are widely used to describe complex real-world systems. Probabilistic Graphical Models (PGMs) and Graph Neural Networks (GNNs) can both leverage graph-structured data, but their inherent functioning is different. The question is how do they compare in capturing the information contained in networked datasets? We address this objective by solving a link prediction task and we conduct three main experiments, on both synthetic and real networks: one focuses on how PGMs and GNNs handle input features, while the other two investigate their robustness to noisy features and increasing heterophily of the graph. PGMs do not necessarily require features on nodes, while GNNs cannot exploit the network edges alone, and the choice of input features matters. We find that GNNs are outperformed by PGMs when input features are low-dimensional or noisy, mimicking many real scenarios where node attributes might be scalar or noisy. Then, we find that PGMs are more robust than GNNs when the heterophily of the graph is increased. Finally, to assess performance beyond prediction tasks, we also compare the two frameworks in terms of their computational complexity and interpretability.
Static analysis plays a key role in finding bugs, including security issues. A critical step in static analysis is building accurate call graphs that model function calls in a program. However, due to hard-to-analyze language features, existing call graph construction algorithms for JavaScript are neither sound nor complete. Prior work shows that even advanced solutions produce false edges and miss valid ones. In this work, we assist these tools by identifying missed call edges. Our main idea is to frame the problem as link prediction on full program graphs, using a rich representation with multiple edge types. Our approach, GRAPHIA, leverages recent advances in graph neural networks to model non-local relationships between code elements. Concretely, we propose representing JavaScript programs using a combination of syntactic- and semantic-based edges. GRAPHIA can learn from imperfect labels, including static call edges from existing tools and dynamic edges from tests, either from the same or different projects. Because call graphs are sparse, standard machine learning metrics like ROC are not suitable. Instead, we evaluate GRAPHIA by ranking function definitions for each unresolved call site. We conduct a large-scale evaluation on 50 popular JavaScript libraries with 163K call edges (150K static and 13K dynamic). GRAPHIA builds program graphs with 6.6M structural and 386K semantic edges. It ranks the correct target as the top candidate in over 42% of unresolved cases and within the top 5 in 72% of cases, reducing the manual effort needed for analysis. Our results show that learning-based methods can improve the recall of JavaScript call graph construction. To our knowledge, this is the first work to apply GNN-based link prediction to full multi-file program graphs for interprocedural analysis.
Link prediction is a classical problem in graph analysis with many practical applications. For directed graphs, recently developed deep learning approaches typically analyze node similarities through contrastive learning and aggregate neighborhood information through graph convolutions. In this work, we propose a novel graph neural network (GNN) framework to fuse feature embedding with community information. We theoretically demonstrate that such hybrid features can improve the performance of directed link prediction. To utilize such features efficiently, we also propose an approach to transform input graphs into directed line graphs so that nodes in the transformed graph can aggregate more information during graph convolutions. Experiments on benchmark datasets show that our approach outperforms the state-of-the-art in most cases when 30%, 40%, 50%, and 60% of the connected links are used as training data, respectively.
Knowledge graph embedding (KGE) models are extensively studied for knowledge graph completion, yet their evaluation remains constrained by unrealistic benchmarks. Standard evaluation metrics rely on the closed-world assumption, which penalizes models for correctly predicting missing triples, contradicting the fundamental goals of link prediction. These metrics often compress accuracy assessment into a single value, obscuring models' specific strengths and weaknesses. The prevailing evaluation protocol, link prediction, operates under the unrealistic assumption that an entity's properties, for which values are to be predicted, are known in advance. While alternative protocols such as property prediction, entity-pair ranking, and triple classification address some of these limitations, they remain underutilized. Moreover, commonly used datasets are either faulty or too small to reflect real-world data. Few studies examine the role of mediator nodes, which are essential for modeling n-ary relationships, or investigate model performance variation across domains. This paper conducts a comprehensive evaluation of four representative KGE models on large-scale datasets FB-CVT-REV and FB+CVT-REV. Our analysis reveals critical insights, including substantial performance variations between small and large datasets, both in relative rankings and absolute metrics, systematic overestimation of model capabilities when n-ary relations are binarized, and fundamental limitations in current evaluation protocols and metrics.
Accurate predictions rely on the expressiveness power of graph deep learning frameworks like graph neural networks and graph transformers, where a positional encoding mechanism has become much more indispensable in recent state-of-the-art works to record the canonical position information. However, the current positional encoding is limited in three aspects: (1) most positional encoding methods use pre-defined, and fixed functions, which are inadequate to adapt to the complex attributed graphs; (2) a few pioneering works proposed the learnable positional encoding but are still limited to the structural information, not considering the real-world time-evolving topological and feature information; (3) most positional encoding methods are equipped with transformers' attention mechanism to fully leverage their capabilities, where the dense or relational attention is often unaffordable on large-scale structured data. Hence, we aim to develop Learnable Spatial-Temporal Positional Encoding in an effective and efficient manner and propose a simple temporal link prediction model named L-STEP. Briefly, for L-STEP, we (1) prove the proposed positional learning scheme can preserve the graph property from the spatial-temporal spectral viewpoint, (2) verify that MLPs can fully exploit the expressiveness and reach transformers' performance on that encoding, (3) change different initial positional encoding inputs to show robustness, (4) analyze the theoretical complexity and obtain less empirical running time than SOTA, and (5) demonstrate its temporal link prediction out-performance on 13 classic datasets and with 10 algorithms in both transductive and inductive settings using 3 different sampling strategies. Also, L-STEP obtains the leading performance in the newest large-scale TGB benchmark. Our code is available at https://github.com/kthrn22/L-STEP.
N-ary Knowledge Graphs (NKGs) are a specialized type of knowledge graph designed to efficiently represent complex real-world facts. Unlike traditional knowledge graphs, where a fact typically involves two entities, NKGs can capture n-ary facts containing more than two entities. Link prediction in NKGs aims to predict missing elements within these n-ary facts, which is essential for completing NKGs and improving the performance of downstream applications. This task has recently gained significant attention. In this paper, we present the first comprehensive survey of link prediction in NKGs, providing an overview of the field, systematically categorizing existing methods, and analyzing their performance and application scenarios. We also outline promising directions for future research.
Graph Neural Networks (GNNs) have achieved significant success in various learning tasks on graph-structured data. Nevertheless, most GNNs struggle to generalize to heterophilic neighborhoods. Additionally, many GNNs ignore the directional nature of real-world graphs, resulting in suboptimal performance on directed graphs with asymmetric structures. In this work, we propose Directed Homophily-aware Graph Neural Network (DHGNN), a novel framework that addresses these limitations by incorporating homophily-aware and direction-sensitive components. DHGNN employs a resettable gating mechanism to adaptively modulate message contributions based on homophily levels and informativeness, and a structure-aware noise-tolerant fusion module to effectively integrate node representations from the original and reverse directions. Extensive experiments on both homophilic and heterophilic directed graph datasets demonstrate that DHGNN outperforms state-of-the-art methods in node classification and link prediction. In particular, DHGNN improves over the best baseline by up to 15.07% in link prediction. Our analysis further shows that the gating mechanism captures directional homophily gaps and fluctuating homophily across layers, providing deeper insights into message-passing behavior on complex graph structures.
In the era of foundation models, Out-of- Distribution (OOD) problems, i.e., the data discrepancy between the training environments and testing environments, hinder AI generalization. Further, relational data like graphs disobeying the Independent and Identically Distributed (IID) condition makes the problem more challenging, especially much harder when it is associated with time. Motivated by this, to realize the robust invariant learning over temporal graphs, we want to investigate what components in temporal graphs are most invariant and representative with respect to labels. With the Information Bottleneck (IB) method, we propose an error-bounded Invariant Link Selector that can distinguish invariant components and variant components during the training process to make the deep learning model generalizable for different testing scenarios. Besides deriving a series of rigorous generalizable optimization functions, we also equip the training with task-specific loss functions, e.g., temporal link prediction, to make pretrained models solve real-world application tasks like citation recommendation and merchandise recommendation, as demonstrated in our experiments with state-of-the-art (SOTA) methods. Our code is available at https://github.com/kthrn22/OOD-Linker.
Graph neural networks (GNNs) have shown great ability for node classification on graphs. However, the success of GNNs relies on abundant labeled data, while obtaining high-quality labels is costly and challenging, especially for newly emerging domains. Hence, unsupervised domain adaptation (UDA), which trains a classifier on the labeled source graph and adapts it to the unlabeled target graph, is attracting increasing attention. Various approaches have been proposed to alleviate the distribution shift between the source and target graphs to facilitate the classifier adaptation. However, most of them simply adopt existing UDA techniques developed for independent and identically distributed data to gain domain-invariant node embeddings for graphs, which do not fully consider the graph structure and message-passing mechanism of GNNs during the adaptation and will fail when label distribution shift exists among domains. In this paper, we proposed a novel framework that adopts link prediction to connect nodes between source and target graphs, which can facilitate message-passing between the source and target graphs and augment the target nodes to have ``in-distribution'' neighborhoods with the source domain. This strategy modified the target graph on the input level to reduce its deviation from the source domain in the embedding space and is insensitive to disproportional label distributions across domains. To prevent the loss of discriminative information in the target graph, we further design a novel identity-preserving learning objective, which guides the learning of the edge insertion module together with reconstruction and adaptation losses. Experimental results on real-world datasets demonstrate the effectiveness of our framework.
Knowledge graph completion aims to address the gaps of knowledge bases by adding new triples that represent facts. The complexity of this task depends on how many parts of a triple are already known. Instance completion involves predicting the relation-tail pair when only the head is given (h, ?, ?). Notably, modern knowledge bases often contain entity descriptions and types, which can provide valuable context for inferring missing facts. By leveraging these textual descriptions and the ability of large language models to extract facts from them and recognize patterns within the knowledge graph schema, we propose an LLM-powered, end-to-end instance completion approach. Specifically, we introduce GenIC: a two-step Generative Instance Completion framework. The first step focuses on property prediction, treated as a multi-label classification task. The second step is link prediction, framed as a generative sequence-to-sequence task. Experimental results on three datasets show that our method outperforms existing baselines. Our code is available at https://github.com/amal-gader/genic.
Complex systems are often driven by higher-order interactions among multiple units, naturally represented as hypergraphs. Understanding dependency structures within these hypergraphs is crucial for understanding and predicting the behavior of complex systems but is made challenging by their combinatorial complexity and computational demands. In this paper, we introduce a class of probabilistic models that efficiently represents and discovers a broad spectrum of mesoscale structure in large-scale hypergraphs. The key insight enabling this approach is to treat classes of similar units as themselves nodes in a latent hypergraph. By modeling observed node interactions through latent interactions among classes using low-rank representations, our approach tractably captures rich structural patterns while ensuring model identifiability. This allows for direct interpretation of distinct node- and class-level structures. Empirically, our model improves link prediction over state-of-the-art methods and discovers interpretable structures in diverse real-world systems, including pharmacological and social networks, advancing the ability to incorporate large-scale higher-order data into the scientific process.
Common Neighbors (CNs) and their higher-order variants are important pairwise features widely used in state-of-the-art link prediction methods. However, existing methods often struggle with the repetition across different orders of CNs and fail to fully leverage their potential. We identify that these limitations stem from two key issues: redundancy and over-smoothing in high-order common neighbors. To address these challenges, we design orthogonalization to eliminate redundancy between different-order CNs and normalization to mitigate over-smoothing. By combining these two techniques, we propose Orthogonal Common Neighbor (OCN), a novel approach that significantly outperforms the strongest baselines by an average of 7.7% on popular link prediction benchmarks. A thorough theoretical analysis is provided to support our method. Ablation studies also verify the effectiveness of our orthogonalization and normalization techniques.
Diffusion models have emerged as powerful generative models for graph generation, yet their use for conditional graph generation remains a fundamental challenge. In particular, guiding diffusion models on graphs under arbitrary reward signals is difficult: gradient-based methods, while powerful, are often unsuitable due to the discrete and combinatorial nature of graphs, and non-differentiable rewards further complicate gradient-based guidance. We propose Graph Guided Diffusion (GGDiff), a novel guidance framework that interprets conditional diffusion on graphs as a stochastic control problem to address this challenge. GGDiff unifies multiple guidance strategies, including gradient-based guidance (for differentiable rewards), control-based guidance (using control signals from forward reward evaluations), and zero-order approximations (bridging gradient-based and gradient-free optimization). This comprehensive, plug-and-play framework enables zero-shot guidance of pre-trained diffusion models under both differentiable and non-differentiable reward functions, adapting well-established guidance techniques to graph generation--a direction largely unexplored. Our formulation balances computational efficiency, reward alignment, and sample quality, enabling practical conditional generation across diverse reward types. We demonstrate the efficacy of GGDiff in various tasks, including constraints on graph motifs, fairness, and link prediction, achieving superior alignment with target rewards while maintaining diversity and fidelity.