Biological knowledge bases provide systemically functional pathways of cells or organisms in terms of molecular interaction. However, recognizing more targeted pathways, particularly when incorporating wet-lab experimental data, remains challenging and typically requires downstream biological analyses and expertise. In this paper, we frame this challenge as a solvable graph learning and explaining task and propose a novel pathway inference framework, ExPath, that explicitly integrates experimental data, specifically amino acid sequences (AA-seqs), to classify various graphs (bio-networks) in biological databases. The links (representing pathways) that contribute more to classification can be considered as targeted pathways. Technically, ExPath comprises three components: (1) a large protein language model (pLM) that encodes and embeds AA-seqs into graph, overcoming traditional obstacles in processing AA-seq data, such as BLAST; (2) PathMamba, a hybrid architecture combining graph neural networks (GNNs) with state-space sequence modeling (Mamba) to capture both local interactions and global pathway-level dependencies; and (3) PathExplainer, a subgraph learning module that identifies functionally critical nodes and edges through trainable pathway masks. We also propose ML-oriented biological evaluations and a new metric. The experiments involving 301 bio-networks evaluations demonstrate that pathways inferred by ExPath maintain biological meaningfulness. We will publicly release curated 301 bio-network data soon.
Despite extensive research efforts focused on OOD detection on images, OOD detection on nodes in graph learning remains underexplored. The dependence among graph nodes hinders the trivial adaptation of existing approaches on images that assume inputs to be i.i.d. sampled, since many unique features and challenges specific to graphs are not considered, such as the heterophily issue. Recently, GNNSafe, which considers node dependence, adapted energy-based detection to the graph domain with state-of-the-art performance, however, it has two serious issues: 1) it derives node energy from classification logits without specifically tailored training for modeling data distribution, making it less effective at recognizing OOD data; 2) it highly relies on energy propagation, which is based on homophily assumption and will cause significant performance degradation on heterophilic graphs, where the node tends to have dissimilar distribution with its neighbors. To address the above issues, we suggest training EBMs by MLE to enhance data distribution modeling and remove energy propagation to overcome the heterophily issues. However, training EBMs via MLE requires performing MCMC sampling on both node feature and node neighbors, which is challenging due to the node interdependence and discrete graph topology. To tackle the sampling challenge, we introduce DeGEM, which decomposes the learning process into two parts: a graph encoder that leverages topology information for node representations and an energy head that operates in latent space. Extensive experiments validate that DeGEM, without OOD exposure during training, surpasses previous state-of-the-art methods, achieving an average AUROC improvement of 6.71% on homophilic graphs and 20.29% on heterophilic graphs, and even outperform methods trained with OOD exposure. Our code is available at: https://github.com/draym28/DeGEM.
We introduce a gradient-based approach for learning task graphs from procedural activities, improving over hand-crafted methods. Our method directly optimizes edge weights via maximum likelihood, enabling integration into neural architectures. We validate our approach on CaptainCook4D, EgoPER, and EgoProceL, achieving +14.5%, +10.2%, and +13.6% F1-score improvements. Our feature-based approach for predicting task graphs from textual/video embeddings demonstrates emerging video understanding abilities. We also achieved top performance on the procedure understanding benchmark on Ego-Exo4D and significantly improved online mistake detection (+19.8% on Assembly101-O, +6.4% on EPIC-Tent-O). Code: https://github.com/fpv-iplab/Differentiable-Task-Graph-Learning.
Graph Transformers (GTs) have demonstrated a strong capability in modeling graph structures by addressing the intrinsic limitations of graph neural networks (GNNs), such as over-smoothing and over-squashing. Recent studies have proposed diverse architectures, enhanced explainability, and practical applications for Graph Transformers. In light of these rapid developments, we conduct a comprehensive review of Graph Transformers, covering aspects such as their architectures, theoretical foundations, and applications within this survey. We categorize the architecture of Graph Transformers according to their strategies for processing structural information, including graph tokenization, positional encoding, structure-aware attention and model ensemble. Furthermore, from the theoretical perspective, we examine the expressivity of Graph Transformers in various discussed architectures and contrast them with other advanced graph learning algorithms to discover the connections. Furthermore, we provide a summary of the practical applications where Graph Transformers have been utilized, such as molecule, protein, language, vision traffic, brain and material data. At the end of this survey, we will discuss the current challenges and prospective directions in Graph Transformers for potential future research.
While machine learning on graphs has demonstrated promise in drug design and molecular property prediction, significant benchmarking challenges hinder its further progress and relevance. Current benchmarking practices often lack focus on transformative, real-world applications, favoring narrow domains like two-dimensional molecular graphs over broader, impactful areas such as combinatorial optimization, relational databases, or chip design. Additionally, many benchmark datasets poorly represent the underlying data, leading to inadequate abstractions and misaligned use cases. Fragmented evaluations and an excessive focus on accuracy further exacerbate these issues, incentivizing overfitting rather than fostering generalizable insights. These limitations have prevented the development of truly useful graph foundation models. This position paper calls for a paradigm shift toward more meaningful benchmarks, rigorous evaluation protocols, and stronger collaboration with domain experts to drive impactful and reliable advances in graph learning research, unlocking the potential of graph learning.
Graph neural networks have emerged as a powerful tool for learning spatiotemporal interactions. However, conventional approaches often rely on predefined graphs, which may obscure the precise relationships being modeled. Additionally, existing methods typically define nodes based on fixed spatial locations, a strategy that is ill-suited for dynamic environments like maritime environments. Our method introduces an innovative graph representation where timestamps are modeled as distinct nodes, allowing temporal dependencies to be explicitly captured through graph edges. This setup is extended to construct a multi-ship graph that effectively captures spatial interactions while preserving graph sparsity. The graph is processed using Graph Convolutional Network layers to capture spatiotemporal patterns, with a forecasting layer for feature prediction and a Variational Graph Autoencoder for reconstruction, enabling robust anomaly detection.
Financial risks can propagate across both tightly coupled temporal and spatial dimensions, posing significant threats to financial stability. Moreover, risks embedded in unlabeled data are often difficult to detect. To address these challenges, we introduce GraphShield, a novel approach with three key innovations: Enhanced Cross-Domain Infor mation Learning: We propose a dynamic graph learning module to improve information learning across temporal and spatial domains. Advanced Risk Recognition: By leveraging the clustering characteristics of risks, we construct a risk recognizing module to enhance the identification of hidden threats. Risk Propagation Visualization: We provide a visualization tool for quantifying and validating nodes that trigger widespread cascading risks. Extensive experiments on two real-world and two open-source datasets demonstrate the robust performance of our framework. Our approach represents a significant advancement in leveraging artificial intelligence to enhance financial stability, offering a powerful solution to mitigate the spread of risks within financial networks.
Graph neural networks have been demonstrated as a powerful paradigm for effectively learning graph-structured data on the web and mining content from it.Current leading graph models require a large number of labeled samples for training, which unavoidably leads to overfitting in few-shot scenarios. Recent research has sought to alleviate this issue by simultaneously leveraging graph learning and meta-learning paradigms. However, these graph meta-learning models assume the availability of numerous meta-training tasks to learn transferable meta-knowledge. Such assumption may not be feasible in the real world due to the difficulty of constructing tasks and the substantial costs involved. Therefore, we propose a SiMple yet effectIve approach for graph few-shot Learning with fEwer tasks, named SMILE. We introduce a dual-level mixup strategy, encompassing both within-task and across-task mixup, to simultaneously enrich the available nodes and tasks in meta-learning. Moreover, we explicitly leverage the prior information provided by the node degrees in the graph to encode expressive node representations. Theoretically, we demonstrate that SMILE can enhance the model generalization ability. Empirically, SMILE consistently outperforms other competitive models by a large margin across all evaluated datasets with in-domain and cross-domain settings. Our anonymous code can be found here.
Large language models (LLMs) have demonstrated remarkable in-context reasoning capabilities across a wide range of tasks, particularly with unstructured inputs such as language or images. However, LLMs struggle to handle structured data, such as graphs, due to their lack of understanding of non-Euclidean structures. As a result, without additional fine-tuning, their performance significantly lags behind that of graph neural networks (GNNs) in graph learning tasks. In this paper, we show that learning on graph data can be conceptualized as a retrieval-augmented generation (RAG) process, where specific instances (e.g., nodes or edges) act as queries, and the graph itself serves as the retrieved context. Building on this insight, we propose a series of RAG frameworks to enhance the in-context learning capabilities of LLMs for graph learning tasks. Comprehensive evaluations demonstrate that our proposed RAG frameworks significantly improve LLM performance on graph-based tasks, particularly in scenarios where a pretrained LLM must be used without modification or accessed via an API.
Data augmentation is necessary for graph representation learning due to the scarcity and noise present in graph data. Most of the existing augmentation methods overlook the context information inherited from the dataset as they rely solely on the graph structure for augmentation. Despite the success of some large language model-based (LLM) graph learning methods, they are mostly white-box which require access to the weights or latent features from the open-access LLMs, making them difficult to be democratized for everyone as existing LLMs are mostly closed-source for commercial considerations. To overcome these limitations, we propose a black-box context-driven graph data augmentation approach, with the guidance of LLMs -- DemoGraph. Leveraging the text prompt as context-related information, we task the LLM with generating knowledge graphs (KGs), which allow us to capture the structural interactions from the text outputs. We then design a dynamic merging schema to stochastically integrate the LLM-generated KGs into the original graph during training. To control the sparsity of the augmented graph, we further devise a granularity-aware prompting strategy and an instruction fine-tuning module, which seamlessly generates text prompts according to different granularity levels of the dataset. Extensive experiments on various graph learning tasks validate the effectiveness of our method over existing graph data augmentation methods. Notably, our approach excels in scenarios involving electronic health records (EHRs), which validates its maximal utilization of contextual knowledge, leading to enhanced predictive performance and interpretability.
Graph learning is a prevalent field that operates on ubiquitous graph data. Effective graph learning methods can extract valuable information from graphs. However, these methods are non-robust and affected by missing attributes in graphs, resulting in sub-optimal outcomes. This has led to the emergence of incomplete graph learning, which aims to process and learn from incomplete graphs to achieve more accurate and representative results. In this paper, we conducted a comprehensive review of the literature on incomplete graph learning. Initially, we categorize incomplete graphs and provide precise definitions of relevant concepts, terminologies, and techniques, thereby establishing a solid understanding for readers. Subsequently, we classify incomplete graph learning methods according to the types of incompleteness: (1) attribute-incomplete graph learning methods, (2) attribute-missing graph learning methods, and (3) hybrid-absent graph learning methods. By systematically classifying and summarizing incomplete graph learning methods, we highlight the commonalities and differences among existing approaches, aiding readers in selecting methods and laying the groundwork for further advancements. In addition, we summarize the datasets, incomplete processing modes, evaluation metrics, and application domains used by the current methods. Lastly, we discuss the current challenges and propose future directions for incomplete graph learning, with the aim of stimulating further innovations in this crucial field. To our knowledge, this is the first review dedicated to incomplete graph learning, aiming to offer valuable insights for researchers in related fields.We developed an online resource to follow relevant research based on this review, available at https://github.com/cherry-a11y/Incomplete-graph-learning.git
Large language models (LLMs) have recently been introduced to graph learning, aiming to extend their zero-shot generalization success to tasks where labeled graph data is scarce. Among these applications, inference over text-attributed graphs (TAGs) presents unique challenges: existing methods struggle with LLMs' limited context length for processing large node neighborhoods and the misalignment between node embeddings and the LLM token space. To address these issues, we establish two key principles for ensuring generalization and derive the framework LLM-BP accordingly: (1) Unifying the attribute space with task-adaptive embeddings, where we leverage LLM-based encoders and task-aware prompting to enhance generalization of the text attribute embeddings; (2) Developing a generalizable graph information aggregation mechanism, for which we adopt belief propagation with LLM-estimated parameters that adapt across graphs. Evaluations on 11 real-world TAG benchmarks demonstrate that LLM-BP significantly outperforms existing approaches, achieving 8.10% improvement with task-conditional embeddings and an additional 1.71% gain from adaptive aggregation.
Molecular representation learning is pivotal in predicting molecular properties and advancing drug design. Traditional methodologies, which predominantly rely on homogeneous graph encoding, are limited by their inability to integrate external knowledge and represent molecular structures across different levels of granularity. To address these limitations, we propose a paradigm shift by encoding molecular graphs into heterogeneous structures, introducing a novel framework: Knowledge-aware Contrastive Heterogeneous Molecular Graph Learning (KCHML). This approach leverages contrastive learning to enrich molecular representations with embedded external knowledge. KCHML conceptualizes molecules through three distinct graph views-molecular, elemental, and pharmacological-enhanced by heterogeneous molecular graphs and a dual message-passing mechanism. This design offers a comprehensive representation for property prediction, as well as for downstream tasks such as drug-drug interaction (DDI) prediction. Extensive benchmarking demonstrates KCHML's superiority over state-of-the-art molecular property prediction models, underscoring its ability to capture intricate molecular features.
Graph Neural Networks (GNNs) are models that leverage the graph structure to transmit information between nodes, typically through the message-passing operation. While widely successful, this approach is well known to suffer from the over-smoothing and over-squashing phenomena, which result in representational collapse as the number of layers increases and insensitivity to the information contained at distant and poorly connected nodes, respectively. In this paper, we present a unified view of these problems through the lens of vanishing gradients, using ideas from linear control theory for our analysis. We propose an interpretation of GNNs as recurrent models and empirically demonstrate that a simple state-space formulation of a GNN effectively alleviates over-smoothing and over-squashing at no extra trainable parameter cost. Further, we show theoretically and empirically that (i) GNNs are by design prone to extreme gradient vanishing even after a few layers; (ii) Over-smoothing is directly related to the mechanism causing vanishing gradients; (iii) Over-squashing is most easily alleviated by a combination of graph rewiring and vanishing gradient mitigation. We believe our work will help bridge the gap between the recurrent and graph neural network literature and will unlock the design of new deep and performant GNNs.
Out-of-distribution (OOD) generalization has emerged as a critical challenge in graph learning, as real-world graph data often exhibit diverse and shifting environments that traditional models fail to generalize across. A promising solution to address this issue is graph invariant learning (GIL), which aims to learn invariant representations by disentangling label-correlated invariant subgraphs from environment-specific subgraphs. However, existing GIL methods face two major challenges: (1) the difficulty of capturing and modeling diverse environments in graph data, and (2) the semantic cliff, where invariant subgraphs from different classes are difficult to distinguish, leading to poor class separability and increased misclassifications. To tackle these challenges, we propose a novel method termed Multi-Prototype Hyperspherical Invariant Learning (MPHIL), which introduces two key innovations: (1) hyperspherical invariant representation extraction, enabling robust and highly discriminative hyperspherical invariant feature extraction, and (2) multi-prototype hyperspherical classification, which employs class prototypes as intermediate variables to eliminate the need for explicit environment modeling in GIL and mitigate the semantic cliff issue. Derived from the theoretical framework of GIL, we introduce two novel objective functions: the invariant prototype matching loss to ensure samples are matched to the correct class prototypes, and the prototype separation loss to increase the distinction between prototypes of different classes in the hyperspherical space. Extensive experiments on 11 OOD generalization benchmark datasets demonstrate that MPHIL achieves state-of-the-art performance, significantly outperforming existing methods across graph data from various domains and with different distribution shifts.
Graph Neural Architecture Search (GNAS) facilitates the automatic design of Graph Neural Networks (GNNs) tailored to specific downstream graph learning tasks. However, existing GNAS approaches often require manual adaptation to new graph search spaces, necessitating substantial code optimization and domain-specific knowledge. To address this challenge, we present LLM4GNAS, a toolkit for GNAS that leverages the generative capabilities of Large Language Models (LLMs). LLM4GNAS includes an algorithm library for graph neural architecture search algorithms based on LLMs, enabling the adaptation of GNAS methods to new search spaces through the modification of LLM prompts. This approach reduces the need for manual intervention in algorithm adaptation and code modification. The LLM4GNAS toolkit is extensible and robust, incorporating LLM-enhanced graph feature engineering, LLM-enhanced graph neural architecture search, and LLM-enhanced hyperparameter optimization. Experimental results indicate that LLM4GNAS outperforms existing GNAS methods on tasks involving both homogeneous and heterogeneous graphs.
Graph Neural Networks (GNNs), developed by the graph learning community, have been adopted and shown to be highly effective in multi-robot and multi-agent learning. Inspired by this successful cross-pollination, we investigate and characterize the suitability of existing GNN explanation methods for explaining multi-agent coordination. We find that these methods have the potential to identify the most-influential communication channels that impact the team's behavior. Informed by our initial analyses, we propose an attention entropy regularization term that renders GAT-based policies more amenable to existing graph-based explainers. Intuitively, minimizing attention entropy incentivizes agents to limit their attention to the most influential or impactful agents, thereby easing the challenge faced by the explainer. We theoretically ground this intuition by showing that minimizing attention entropy increases the disparity between the explainer-generated subgraph and its complement. Evaluations across three tasks and three team sizes i) provides insights into the effectiveness of existing explainers, and ii) demonstrates that our proposed regularization consistently improves explanation quality without sacrificing task performance.
The rapid evolution of malware has necessitated the development of sophisticated detection methods that go beyond traditional signature-based approaches. Graph learning techniques have emerged as powerful tools for modeling and analyzing the complex relationships inherent in malware behavior, leveraging advancements in Graph Neural Networks (GNNs) and related methods. This survey provides a comprehensive exploration of recent advances in malware detection, focusing on the interplay between graph learning and explainability. It begins by reviewing malware analysis techniques and datasets, emphasizing their foundational role in understanding malware behavior and supporting detection strategies. The survey then discusses feature engineering, graph reduction, and graph embedding methods, highlighting their significance in transforming raw data into actionable insights, while ensuring scalability and efficiency. Furthermore, this survey focuses on explainability techniques and their applications in malware detection, ensuring transparency and trustworthiness. By integrating these components, this survey demonstrates how graph learning and explainability contribute to building robust, interpretable, and scalable malware detection systems. Future research directions are outlined to address existing challenges and unlock new opportunities in this critical area of cybersecurity.
Graph learning has attracted significant attention due to its widespread real-world applications. Current mainstream approaches rely on text node features and obtain initial node embeddings through shallow embedding learning using GNNs, which shows limitations in capturing deep textual semantics. Recent advances in Large Language Models (LLMs) have demonstrated superior capabilities in understanding text semantics, transforming traditional text feature processing. This paper proposes a novel framework that combines Graph Transformer architecture with LLM-enhanced node features. Specifically, we leverage LLMs to generate rich semantic representations of text nodes, which are then processed by a multi-head self-attention mechanism in the Graph Transformer to capture both local and global graph structural information. Our model utilizes the Transformer's attention mechanism to dynamically aggregate neighborhood information while preserving the semantic richness provided by LLM embeddings. Experimental results demonstrate that the LLM-enhanced node features significantly improve the performance of graph learning models on node classification tasks. This approach shows promising results across multiple graph learning tasks, offering a practical direction for combining graph networks with language models.
Graph transformers extend global self-attention to graph-structured data, achieving notable success in graph learning. Recently, random walk structural encoding (RWSE) has been found to further enhance their predictive power by encoding both structural and positional information into the edge representation. However, RWSE cannot always distinguish between edges that belong to different local graph patterns, which reduces its ability to capture the full structural complexity of graphs. This work introduces Simple Path Structural Encoding (SPSE), a novel method that utilizes simple path counts for edge encoding. We show theoretically and experimentally that SPSE overcomes the limitations of RWSE, providing a richer representation of graph structures, particularly for capturing local cyclic patterns. To make SPSE computationally tractable, we propose an efficient approximate algorithm for simple path counting. SPSE demonstrates significant performance improvements over RWSE on various benchmarks, including molecular and long-range graph datasets, achieving statistically significant gains in discriminative tasks. These results pose SPSE as a powerful edge encoding alternative for enhancing the expressivity of graph transformers.