Graph Representation Learning

Inferring network topology from noisy node observations is a central problem in graph signal processing. In this paper, we consider Laplacian-constrained graph estimation for Gaussian Markov random fields, focusing on the underdetermined regime in which the number of samples is smaller than the number of graph nodes. Existing approaches often formulate the problem as a sparsity-regularized maximum-likelihood estimation problem. While effective, such methods typically require iterative optimization and are often computationally demanding, particularly under Laplacian constraints. Instead, we propose a non-iterative estimator of graph Laplacians that uses effective resistance for regularization, and evaluate the method using a simple sparsification procedure. Experiments show that with some trade-off in edge and weight recovery on the considered dataset, computational cost for moderately sized graphs can be substantially reduced.

Message-passing Graph Neural Networks (GNNs) iteratively propagate and aggregate local neighborhood information followed by global readout to learn graph representations. However, their discriminative power is upper-bounded by the Weisfeiler--Lehman (1-WL) graph isomorphism test. This prevents GNNs from distinguishing certain non-isomorphic graphs with identical local neighborhood structures, often leading to similar graph representations. Unified Topological Signatures (UTS) capture compact, multi-scale representation of global graph topology derived from persistent homology. We introduce two complementary UTS signatures: Graph_UTS- a static signature of the input graph topology, and Embedding_UTS- a dynamic signature of the evolving embedding topology. They encode structural information inaccessible to 1-WL-based message-passing GNNs, yet their capabilities are explored solely for post-hoc embedding-space analysis. We integrate UTS into GNN training across three architectural interventions: (i) UTS-Aug: augmenting with standard readout feature that encodes graph's true topology; (ii) UTS-Reg: topological regularizer that constrains representation collapse; (iii) UTS-Pool: topology-guided pooling that retains structurally critical nodes. We further leverage UTS as a layer-wise diagnostic to quantify oversmoothing during GNN training. Theoretically, we show that integrating UTS into GNN optimization strictly extends GNN expressivity beyond the 1-WL hierarchy. Experiments on three graph classification benchmarks show consistent benefits: Graph-UTS, Dual-UTS, and UTS-Pool improve accuracy across all three datasets, Embedding-UTS provides smaller but similarly consistent gains, and UTS-Reg's benefit varies across graph domains. Accuracy improves by up to 5.8% with Graph-UTS augmentation, by up to 1.9% with UTS-Reg, and achieves comparable performance to TOGL with UTS-Pool.

Provenance-Based Intrusion Detection Systems (PIDSs) detect Advanced Persistent Threats (APTs) by analyzing system interactions. However, existing methods largely treat relations uniformly, overlooking statistical heterogeneity; in CADETS, relation frequencies differ by approximately $140{,}000\times$. This may cause PIDSs to focus more on frequent relations and overlook differences in normal error levels across relations, increasing the risk of false alarms and missed detections. We present RECAL, an unsupervised framework using relation-balanced masked graph learning to better capture rare interaction patterns. It further calibrates reconstruction errors against each relation's benign error distribution to produce comparable anomaly evidence, helping distinguish attacks from benign behavior and reduce false alarms. On three DARPA E3 datasets, RECAL achieves F1 scores of 99.99%, 99.93%, and 99.99%, outperforming the best baseline on each dataset by 0.88, 0.82, and 0.42 percentage points, respectively. Compared with the baseline reporting the lowest FPR, RECAL reduces mean FPR by approximately $105\times$, $4\times$, and $41\times$.

Molecular property prediction requires representations that generalize from limited labeled data to structurally novel compounds. Existing molecular pretraining methods often rely on a single view: graph-based approaches model atom-bond topology but provide limited fragment-level supervision, whereas fingerprint descriptors encode chemical patterns but are typically used as fixed auxiliary features. We propose HiFi-Mol, a multi-view framework that separately pretrains a hierarchical graph encoder and a contextualized fingerprint encoder before downstream integration. The graph branch uses fragment-aware masking with multi-resolution supervision to capture substructure-aware representations, while the fingerprint branch tokenizes active entries from seven fingerprint families and applies masked language modeling to learn contextualized embeddings. During fine-tuning, HiFi-Mol combines projected multi-resolution graph features with fingerprint embeddings for downstream prediction. Evaluated on MoleculeNet benchmarks under the scaffold split, HiFi-Mol achieves a 2.77% improvement in average ROC-AUC over the best baseline across eight classification tasks while maintaining competitive performance on three regression tasks. Further analyses reveal that fragment-aware masking improves graph representation quality, and classification results demonstrate dataset-dependent strengths of the individual graph and fingerprint variants, confirming that the two views provide complementary predictive signals.

Unsupervised multivariate time series anomaly detection methods typically identify anomalies through forecasting, reconstruction, or representation discrepancies. However, industrial faults may first alter inter-variable structural patterns while individual trajectories remain close to normal, resulting in weak anomaly signals. In this paper, we propose GSLAD, a prototype-regularized graph structure learning framework that uses structural deviations for anomaly scoring. GSLAD adopts a two-phase training strategy. First, a condition-aware graph learner and a graph-based forecaster are optimized with predictive supervision. The inferred normal graphs are then clustered into multiple structural prototypes representing different normal operating regimes, with edge-wise variability characterizing structural uncertainty. Deviations from these prototypes regularize the graph learner in the second phase, encouraging stable and regime-specific structural patterns. During inference, uncertainty-normalized structural deviation is combined with predictive deviation for anomaly scoring. Experiments on four industrial benchmarks demonstrate strong overall performance of GSLAD and confirm the effectiveness of structural deviation for anomaly detection and diagnosis.

End-to-end Supervised Graph Prediction (SGP) requires a permutation-invariant loss to compare predicted and target graphs with arbitrary node orderings. Such losses typically involve a costly graph-matching problem. We first study three Optimal Transport relaxations of this problem and show, theoretically and empirically, that the Gromov-Wasserstein (GW) objective is the most suitable for SGP. Then, to avoid solving the resulting inner optimization for every training example, we propose to amortize the graph matching (node alignment) problem. For each training sample, the loss function leverages a transport plan provided by a parametric matcher based on the differentiable Sinkhorn algorithm applied on empirical node distributions. The graph prediction module and the matcher are jointly learned. We showcase the efficiency of this approach on toy and real world SGP problems of increasing complexity including a novel Mass-spectra to Scaffold task that we introduce.

Accurate cell detection and classification are crucial for pathological analysis, directly affecting diagnostic accuracy and treatment planning. To capture complex cellular interactions beyond visual appearance within the tumor microenvironment, several approaches have employed graph neural networks to model spatial and relational patterns among cell nuclei, yielding promising results. However, these methods typically adopt a two-stage paradigm of visual extraction followed by relational modeling, which necessitates separate tuning for each stage, thereby increasing pipeline complexity and hindering end-to-end joint optimization. In this paper, we propose an end-to-end framework for cell detection and classification that jointly models patch-level visual representations and instance-level interactions, which incorporates a dynamic graph construction module and an instance-aware graph network. Specifically, the graph construction module dynamically builds the graph structure using learnable queries derived from patch-level features as cell instance representations, with adjacency defined by integrating feature similarity and spatial distances. The instance-aware graph network performs adaptive instance filtering and feature reorganization, aggregating them over the cell graph into a topological latent state for a selective state-space transition driven by visual cues, fusing appearance and relational evidence. When evaluated on multiple datasets with different staining protocols for cell and nucleus detection, our method significantly outperforms existing approaches in both detection and classification performance. The code will be released at https://github.com/RuochenLiu23/IGM.

Finite element stress fields often exhibit strong local non-smoothness, where stress concentrations near holes, notches, and loading regions induce sharp spatial gradients and high-frequency graph components. Although graph neural networks naturally operate on irregular finite element meshes, conventional message passing is inherently smoothing and progressively attenuates such high-frequency information. Unitary propagation alleviates this problem by preserving spectral magnitudes, but typically relies on matrix functions and high-order approximations with $O(Ked)$ propagation complexity. We propose LiftGCN, an efficient spectrally stable graph network based on Joukowski spectral lifting. LiftGCN maps the real spectrum of a normalized graph operator onto the unit circle through the Joukowski relation and realizes the resulting spectral transformation as a simple second-order recurrence, avoiding matrix exponentials, eigendecomposition, and high-order polynomial truncation. We show that the linear Joukowski backbone has unit-modulus characteristic roots and admits an energy-preserving structure under a positive-definite metric, preventing exponential attenuation of graph-frequency components with depth. Each layer requires only one sparse neighborhood aggregation, yielding $O(ed)$ propagation complexity, while lightweight local nonlinear residuals provide expressive feature transformations. Experiments on finite element stress prediction demonstrate that LiftGCN achieves competitive overall accuracy while improving reconstruction of stress concentrations and local high-gradient structures with substantially reduced computational cost. Our code is available at https://github.com/ChenZeng001/LiftGCN.

Industrial fraud detection often relies on costly expert-crafted features that overlook graph-structured relational signals, while GNNs often do not meet the interpretability and deployment requirements of financial risk control. We propose GraphFAS (Graph Feature Automated Selection), a distributed feature selection procedure based on Boruta that bridges this gap through: (1) a non-parametric graph feature generation module that constructs explicit, interpretable structural features via multi-hop subgraph extraction and multi-scale aggregation without learned parameters; and (2) an automated distributed feature selection algorithm extending Boruta with median-based aggregation across partitions to robustly identify informative features at scale with minimal domain expertise. Compared with end-to-end GNN pipelines, GraphFAS decouples feature aggregation from model training, enabling direct integration with tabular models and direct compatibility with TreeSHAPbased explanations. Deployed in Alipay, GraphFAS delivers orderof-magnitude improvements in engineering efficiency while showing strong performance against expert-driven and graph-learning baselines on large-scale graphs.

Graph representation learning has largely focused on designing increasingly sophisticated models to transform graph topology into vector representations, or embeddings. However, the extent to which embedding quality depends on model learning, rather than on the underlying topological transformations, remains unclear. Here, we show that informative embeddings can be derived without complicated model design and gradient-based training. Propagating random features through implicit hierarchical structures induced by random walks and anonymous walks yields embeddings that capture node proximity and structural role, respectively. These two training-free embeddings preserve complementary aspects of graph organization and perform competitively with classic and recent methods across various node-, edge-, and graph-level tasks. They often require substantially less computation, resulting in a favorable quality-efficiency trade-off. Combining the two types of embeddings further improves inference quality of some tasks compared with using either embedding type alone. Our results suggest that informative graph embeddings can arise from carefully chosen topological transformations before any learning operation is applied.

Graph modeling, a crucial task for representing complex relationships in graph-structured data, has achieved significant success in recent years. However, current graph modeling methods rely on traditional Graph Neural Networks and pre-training approaches to implicitly learn the underlying relational structure of graph data. Thus, these prior methods cannot capture the complex graph structure and correlations among inputs. In this paper, we introduce a novel Attention-based Normalizing Flow-based Approach\footnote{Our implementation and models will be released publicly for research reproducibility.} (ANFA or $α$) that provides an explicit, interpretable, and tractable Graph Modeling ($α$-Graph). In particular, we propose a new Unconditional Graph Normalizing Flow with an Invertible Attention Mechanism to capture the complex relational structure of graph data. To further enhance the expressiveness of the model, we introduce Conditional Graph Normalizing Flow with Learnable Queries that enables efficient modeling of correlations in graph-structured data. We show that our Conditional Graph Normalizing Flows behave similarly to Unconditional Graph Normalizing Flows, enhancing expressiveness while maintaining training stability and efficiency. Our experimental results on three benchmarks will illustrate the effectiveness and the state-of-the-art (SoTA) performance of the proposed $α$-Graph method.

Graphs are a fundamental data structure underlying many problems in the natural and social sciences. Over the past decade, Graph Neural Networks (GNNs) have dominated graph machine learning, supported by solid theoretical foundations. Yet scientists often understand graph structure through vision: chemists read molecular diagrams and social scientists inspect network visualizations. Despite decades of work on graph visualization, most graph learning pipelines still treat graphs purely as symbolic structures, rarely leveraging the visual form of graphs. We argue that this gap deserves renewed attention in the era of powerful vision and vision-language models. This survey provides a first systematic overview of the emerging area we term vision meets graphs, which treats visual depictions of graphs as first-class inputs for reasoning and learning. We organize existing work into three threads. Vision for Graph Reasoning studies how models can use visual depictions of graphs to understand structure and carry out multi-step reasoning. Vision for Graph Learning explores how visual features can complement or augment graph encoders beyond known limitations of message passing. Scientific Graphs examines domains where standardized depiction conventions support both reasoning and learning. Our goal is to clarify what current methods can and cannot do, and to outline a path toward foundation models that perceive and reason about graphs as scientists do.

Kernelized graph methods - spectral clustering, diffusion maps, and sparse kernel -regression graphs - that use Gaussian kernels depend on the choice of Gaussian bandwidth sigma, which governs the spectral character of the local kernel operator. When sigma is too small, the kernel overestimates local complexity and treats each sample as an independent direction; when sigma is too large, the kernel collapses multiple directions together, the condition number diverges, and all geometric discrimination is lost. We propose a choice of scale to make the spectral complexity of the kernel consistent with the intrinsic complexity of the underlying manifold. We propose a per-node bandwidth criterion that operationalizes this principle by jointly matching the kernel's effective rank to the local intrinsic dimension estimated via minimum spanning tree, anchoring the search in the manifold-consistent log-log scaling regime. We evaluate SSL embeddings from six encoders on CIFAR-100, showing that adaptive bandwidth consistently improves leave-one-out (LOO) classification and label propagation (LP) accuracy over fixed-bandwidth methods and competing adaptive methods.

The conventional approach to machine learning, that is, collecting data, training models, and performing inference in a single location, faces fundamental limitations, including scalability and privacy, that restrict its applicability. To address these challenges, recent research has explored collaborative learning approaches, including federated learning and decentralized learning, where individual agents perform training and inference locally, with limited collaboration. Most collaborative learning research focuses on Euclidean data with regular, grid-like structure (e.g., images, text). However, these approaches fail to capture the relational patterns in many real-world applications, best represented by graphs. Learning on graphs relies on message-passing mechanisms to propagate information between connected nodes, making it conceptually well-suited for collaborative environments where agents must exchange information. Yet, the opportunities and challenges of learning on graph-structured data in collaborative settings remain largely underexplored. This survey provides a comprehensive investigation of collaborative learning from Euclidean to graph-structured data, aiming to consolidate this emerging field. We begin by reviewing its foundational principles for Euclidean data, organizing them along three core dimensions: learning effectiveness, efficiency, and privacy preservation. We then extend the discussion to graph-structured data, introducing a taxonomy of graph distribution scenarios, characterizing associated statistical heterogeneities, and developing standardized problem formulations and algorithmic frameworks. Finally, we systematically identify open challenges and promising research directions.

Molecular toxicity prediction is increasingly used to prioritise compounds before experimental testing, but conventional benchmark performance can overstate practical utility when structurally related molecules occur across training and test folds. We introduce ToxLens, a reproducible multi-task graph-learning framework for 11 toxicity endpoints spanning Ames mutagenicity, acute oral toxicity, hERG inhibition, and Tox21 nuclear-receptor and stress-response assays. The workflow combines conservative chemical curation, sphere-exclusion filtering, a leakage-aware UMAP-HDBSCAN split, parallel graph and global-feature encoders joined by late concatenation, temperature-scaled Monte Carlo dropout with conformal-style prediction sets, applicability-domain analysis, and SHAP-guided toxicophore discovery with occlusion controls. On the leakage-controlled test fold, a five-seed soft-voting ensemble achieved a Matthews correlation coefficient score of 0.44, an area under the receiver operating characteristic curve score of 0.83, and an area under the precision-recall curve score of 0.58. It exceeded four ECFP4-based shallow baselines on all 11 endpoints under the same split and validation-based threshold-selection protocol. Controlled ablations showed that the global pathway was important, whereas late concatenation outperformed the tested gated and feature-wise linear modulation fusion variants. Conformal-style prediction sets revealed substantial endpoint-specific variation in set efficiency, and discrimination and calibration improved with similarity to the training domain. Retraining on fixed published Tox21 Challenge and TDA folds produced competitive, but not uniformly state-of-the-art, performance. SHAP-guided occlusion and consensus subgraph mining yielded model-derived structural hypotheses, 44 of which contained at least one occurrence that passed the predefined counterfactual criteria.

This paper investigates decentralized multitask learning over networks when the underlying task relationships are unknown. While existing graph-regularized multitask frameworks typically assume a known structure, practical settings often require learning inter-task dependencies directly from distributed data. We propose a decentralized two-phase strategy that first estimates a generalized graph Laplacian from noisy non-cooperative stochastic gradient iterates, and subsequently exploits the learned graph to enable cooperative multitask diffusion learning. This framework is motivated by a Gaussian Markov random field prior, which gives rise to a decentralized maximum likelihood estimator for the graph Laplacian. The analysis quantifies the Laplacian estimation error and its propagation to the steady-state performance of the multitask diffusion recursion, and introduces a topology sensitivity index to capture the effect of network heterogeneity. Simulation results corroborate the theoretical findings and demonstrate that cooperation enabled by the learned task graph significantly improves performance over non-cooperative learning, while approaching the true-graph baseline when the estimation stepsize is sufficiently small.

Laplacian-regularized minimization is fundamental in signal processing and machine learning, but is limited by the dense and ill-conditioned nature of the graph Laplacian pseudoinverse. While the Laplacian itself is sparse, its pseudoinverse is dense and often ill-conditioned, rendering direct computation impractical at scale. Moreover, pseudoinverse learning is more challenging than Laplacian learning. To address this challenge, this paper considers the setting where the graph Laplacian is given and proposes a Difference-of-Convex Regularizer (DCR) graph learning framework that approximates the spectral action of the Laplacian pseudoinverse without direct inversion via regularized Maximum Likelihood Estimation (MLE). By reformulating Laplacian-Regularized Nonnegative Least Squares (LR-NNLS) through a dual representation, DCR decouples pseudoinverse learning from instance-specific inference and enables efficient primal solution reconstruction via a differentiable dual-guided learning scheme. We establish theoretical guarantees on stability and the existence of a unique fixed point for DCR algorithm. Numerical experiments demonstrate improved performance over convex solvers and graph filtering baselines and robust performance across diverse graph topologies.

Spectral clustering methods for network data are commonly based on a few matrix representations, such as the adjacency matrix and the symmetric Laplacian. We study a continuum of degree-normalized spectral embeddings that includes these commonly used choices as special cases. Under a random dot product graph model, we establish a row-wise central limit theorem for this family of embeddings. The result provides an explicit description of how degree normalization affects both population geometry and the local uncertainty of embedded nodes. We use the limiting distributions to compare different normalizations in two-community stochastic block models through a projected-Gaussian Bayes-error diagnostic. These comparisons show that no single normalization is uniformly preferred. Instead, the favored normalization depends on network density, community imbalance, and block-probability structure. Typically, stronger normalization is favored in lower-density or more imbalanced settings. These results provide a unified distributional understanding of when and why alternative normalizations may improve spectral clustering.

Circuit localization is a mechanistic interpretability task whose goal is to identify a sparse subgraph of a transformer's computation graph sufficient to reproduce a particular behavior. Most established methods localize circuits independently for each model--task pair. We instead frame circuit localization as a graph machine learning problem in which the edges of a computation graph represent computational pathways, and graph neural networks (GNNs) model interactions among these pathways. We introduce Graph Circuit Learning (GCL), a supervised, amortized framework that trains a GNN across multiple model--task pairs and applies it to unseen cases. To provide sufficient data, we augment the InterpBench benchmark with additional cases derived from the TracrBench programs. Of the 14 evaluated GCL configurations, the highest scored a median edge AUROC of $0.902$ (interquartile interval $[0.861, 0.942]$) on the 16 original held-out InterpBench cases. This is close to the published InterpBench median of $0.910$ for EAP-IG while remaining below ACDC's $0.959$. Removing all message-passing edges reduces the median to $0.825$. We also adapt PGExplainer, a GNN explainability method, to circuit localization, obtaining a median edge AUROC of $0.858$ on the same cases. These preliminary results suggest that graph machine learning offers a natural and potentially powerful perspective on circuit localization, and we hope this perspective encourages closer exchange between the two communities.

Recent Large Multimodal Models (LMMs) have achieved impressive performance in recipe generation from food images.However, cooking is a structured transformation process in which ingredients undergo state changes through ordered actions,while free-form recipe language leaves the corresponding entities, intermediate states, and dependencies largely implicit and entangled.A graph representation makes this procedural knowledge explicit and compositional, providing a structured basis for assessing whether model outputs encode process-level knowledge rather than merely presenting plausible textual descriptions. To address this limitation, we present ReGraph, a large-scale recipe graph dataset that represents ingredients, cooking actions, and tools as entities, uses entity attributes to describe ingredient state changes, and employs typed relations to encode manipulation targets, destinations, and procedural ordering. ReGraph further incorporates explicit Recipe Reasoning Chain-of-Thought (RR-CoT) traces, providing auxiliary supervision for procedural decomposition and structured graph generation. Building on ReGraph, we propose Recipe Graph Learning (RGL), a two-stage framework that enables LMMs to generate a plausible fine-grained cooking workflow from a food image in the form of a structured recipe graph. Under a deterministic, schema-aware matching protocol, our experiments reveal a substantial gap between text-generation quality and recoverable procedural structure: recipes produced by existing approaches achieve competitive text-generation scores yet yield limited reference-aligned entity and relation structure under the ReGraph schema. In contrast, across two representative LMM backbones, RGL consistently improves the generation of cooking entities and procedural relations, while our analysis further shows that fine-grained ingredient-state capture remains the most challenging dimension.

Relational inductive biases are essential for capturing structural dependencies among data. This study investigates a dual-level relational framework for image classification, bridging the gap between implicit representation learning and explicit structural modelling. We begin by establishing a baseline using an EfficientNetB3 architecture. To move beyond standard convolutional biases, we adopt a patch-based strategy, employing a convolutional masked autoencoder to learn implicit inter-patch relationships through self-supervised reconstruction. We then extend this approach by incorporating explicit relational modelling, organizing the learned embeddings into various graph topologies, including grid-based, random, and k-nearest neighbour structures. Experimental results on the ISIC-2018 and ISIC-2019 skin lesion diagnosis benchmarks show that combining implicit inter-patch modelling with explicit graph-based message passing yields the best performance. On the ISIC-2018 test set, the baseline model achieves a balanced accuracy of 76.17%, which improves to 77.12% with implicit patch-based relational modelling. The fully integrated grid-structured Graph Attention Network further increases performance to 79.27%. Similarly, on ISIC-2019, the implicit approach reaches 59.84% balanced accuracy, while the combination of implicit and explicit modelling yields 60.67%.

Self-supervised learning on graphs is largely shaped by contrastive methods that depend on carefully designed augmentations, and by generative methods that reconstruct node attributes in the input space. Both paradigms can entangle representations with low-level input statistics rather than with relational structure. Joint-embedding predictive architectures (JEPA) instead learn by predicting latent targets rather than reconstructing inputs. Recent work has explored this idea for graph-level representation learning, but how to design JEPA-style objectives for node-level tasks, and which structural signals the predictor should condition on, remains less clear. We present NodeJEPA, a joint-embedding predictive architecture for node-level graph self-supervised learning. NodeJEPA masks structure-aware k-hop ego-subgraphs and trains a context encoder to predict the latent representations of the masked nodes. These targets come from an EMA-updated target encoder with stop-gradient. A structure-conditioned predictor integrates spectral and centrality descriptors through cross-attention. Variance, covariance, and Laplacian spectral regularizers help stabilize the embedding geometry, and an optional curriculum gradually increases masking difficulty during training. Because prediction occurs in latent space, NodeJEPA does not rely on input reconstruction or hand-crafted graph augmentations. We evaluate NodeJEPA on standard node classification benchmarks under linear probing and fine-tuning protocols, and conduct ablations on masking, prediction, and regularization design choices. Our study offers a practical recipe for node-level JEPA-style latent prediction on graphs, and clarifies when structural conditioning helps representation learning. Code, configurations, and evaluation scripts are publicly available at https://github.com/OliverZ-dot/Node-Jepa.

Credit risk detection, particularly mitigating individual fraud, is crucial for maintaining the stability of digital financial ecosystems. Accurately identifying credit fraud among billions of users is critical for minimizing financial losses and safeguarding the sustainability of inclusive financial services. Given that credit fraud risks are often concealed within heterogeneous user-risk graphs, Graph Neural Networks (GNNs) have emerged as an effective tool for risk mining by capturing complex dependencies. To address the scalability bottleneck of industrial GNNs, distributed training based on subgraphs is indispensable. However, existing strategies often compromise topological integrity for load balancing. This can be catastrophic for risk detection, as it indiscriminately severs the long-tail evidence chains essential for risk propagation. Overlapping subgraphs can restore severed risk contexts but inevitably introduce redundancy and noise, while overlooking the representation alignment across different local subgraphs. In this paper, we propose a risk-aware overlapping subgraph learning framework for large-scale credit risk detection. We first construct base partitions to ensure load balance. Then, we perform budget-constrained sampling that selects informative long-tail nodes, thereby preserving critical risk diffusion patterns while filtering out noise. To mitigate representation inconsistency, we design a cross-subgraph consistency alignment mechanism. By enforcing alignment constraints on the overlapping nodes, we harmonize the local representations into a globally consistent latent space. Extensive experiments on Weixin Pay's production dataset demonstrate that our model significantly outperforms existing strategies for risk detection, offering a scalable and effective solution for industrial graph learning.

Graph self-supervised learning aims to learn transferable representations from large-scale unlabeled graph data. Joint-embedding predictive architectures (JEPAs) avoid explicit negative-pair construction and raw-input reconstruction by predicting masked targets directly in latent space. However, existing graph JEPAs typically rely on a single predefined graph partition, biasing the learned representations toward one structural granularity and limiting their ability to capture complementary patterns at different graph scales. To address this limitation, we propose HP-JEPA, a hierarchical partitioning framework for multi-resolution graph joint-embedding prediction. HP-JEPA organizes each graph into an ordered bank of coarse-to-fine partition resolutions and performs context-target latent prediction separately at each resolution using an online encoder, an exponential-moving-average target encoder, and a latent predictor. The resulting resolution-specific graph representations are subsequently integrated through concatenation or task-specific resolution weighting, allowing downstream models to combine complementary local, regional, and global structural information. Experiments on seven graph classification benchmarks and one graph regression benchmark show that HP-JEPA outperforms the fixed-resolution Graph-JEPA baseline on 6 of 8 tasks, improving upon Graph-JEPA on most evaluated benchmarks. Size-stratified analyses further show that HP-JEPA achieves higher accuracy than Graph-JEPA in most evaluated graph-size quartiles on three representative datasets. These results highlight the effectiveness of hierarchical multi-resolution partitioning for transferable graph representation learning.

Graph Foundation Models (GFMs) have recently emerged as a promising paradigm for general-purpose graph learning, aiming to learn reusable knowledge that generalizes across diverse graph domains and downstream tasks, reducing the need for specific model development. Achieving this goal requires reconciling the substantial heterogeneity in node features, graph structures, and semantic information across domains. Among them, heterogeneous node features constitute a fundamental input-level barrier, as their dimensionality and semantics vary substantially across datasets. Existing studies typically project or map heterogeneous node features into a fixed-dimensional space, often implicitly equating dimensional uniformity with effective feature unification. Yet dimensional consistency alone does not ensure that the unified features preserve informative semantics and capture transferable patterns that can support cross-domain knowledge transfer. To bridge this conceptual gap, we distill four desiderata for cross-domain graph feature unification: formal uniformity, cross-domain transferability, information preservation, and backbone compatibility. Guided by these principles, we propose SliGFM, a graph foundation model built upon topology-aware sliding-window feature encoding and generative reconstruction. SliGFM orders feature dimensions by topological smoothness and scans the reordered features with a shared sliding-window feature encoder, transforming heterogeneous features into a common space of ordered fixed-dimensional feature tokens. This formulation enables a smoothness-aware transformer to capture transferable relational patterns among feature tokens within each node, while the generative reconstruction objective encourages preservation of the original feature information.

Organizational digitalization expands cybersecurity risks, making cybersecurity an increasingly important research area in Information Systems (IS). Among these risks, malware has become a pervasive and destructive threat. Byte-based machine learning (ML) methods are widely used for malware detection but remain vulnerable to evasive behaviors that manipulate raw bytes to evade detection. Graph-based methods are less affected by such manipulations because they represent software as program graphs that capture execution behavior. However, they do not explicitly identify cohesive groups of basic blocks that jointly realize meaningful program behaviors, nor do they learn sufficiently expressive program graph representations for accurate detection. To this end, we propose MalGuard, a graph-based malware detection method for organizational malware risk management. MalGuard introduces two methodological innovations: an operational role identification approach and a program graph representation learning method. The former identifies these cohesive groups of basic blocks as operational roles, enabling the detector to capture program behaviors that may not be visible from isolated basic blocks. The latter learns expressive program graph representations by modeling interactions among operational roles, preserving sparse malicious signals, and capturing hierarchical graph structure. Extensive experiments show that MalGuard improves detection performance and reduces the expected cost of undetected malware.

Graph compression reduces the computational cost of graph learning, but its effect on signal propagation remains largely underexplored. Existing work evaluates compression through downstream task performance or structural preservation, neither of which directly captures how propagation dynamics change after compression. We study two fundamental compression paradigms, coarsening and sparsification, and ask whether they preserve the propagation behavior of the original graph. Across five datasets, varying compression rates, and propagation depths, we measure signal behavior through three complementary metrics. Our results reveal a consistent tension between the two compression families. Sparsification retains higher signal diversity and mitigates oversmoothing, but its propagation trajectory progressively diverges from that of the original graph. Coarsening more faithfully preserves propagation behavior, but at the cost of stronger smoothing and rank collapse. These findings demonstrate that two propagation-centric objectives, preserving signal diversity and preserving propagation fidelity, are distinct and empirically at odds under graph compression, highlighting the need for evaluation protocols that jointly consider both dimensions. The code and results are available at: https://github.com/KawshikBanerjee/Compression-Propagation-Duality

Anomaly detection on multivariate sensor time series is critical for industrial monitoring of cyber-physical systems (CPS), where even subtle deviations from normal behavior can indicate process disruption. Recent graph-based approaches have made significant progress, but they often struggle in small-scale physical systems with scarce labeled anomalies and limited normal data. In such settings, graph-based models tend to capture spurious correlations and produce unstable sensor topologies. We propose DPR-GM (Domain-Prior-Regularized Graph Modeling), a forecasting-based framework that incorporates system design knowledge into graph construction. DPR-GM leverages a large language model (LLM) to extract directed physical couplings between sensor pairs from system documentation, which are encoded as a binary domain adjacency matrix serving as a structural gate over sensor relations. This gate is then modulated by Pearson correlations estimated from normal training data. The anomaly score is further weighted by sensor-level reliability derived from the coefficient of variation. All graph and weighting components are fixed prior to training and add no learnable parameters. On the SKAB benchmark, DPR-GM outperforms graph-based, statistical, and deep learning baselines across F1, AUROC, and AUPRC, showing that domain-structured graph priors are a practical alternative to fully learned topologies in data-scarce CPS.

Learning causal graphs from interventional data is a challenging problem with broad applications. In molecular biology, for example, a central goal is to uncover gene regulatory networks from large-scale perturbation data. An ideal algorithm for this task should scale to thousands of nodes, incorporate interventions even when their targets are unknown, quantify uncertainty, and provide identifiability guarantees. However, existing approaches---e.g. approaches using score-based optimization or approximate Bayesian inference---often fail to meet all of these criteria. To address these limitations, we develop Amortized Bayesian Causal Discovery of Extended Factor Graphs (ABCDEFG). Our method guarantees exact acyclicity, scales to graphs with thousands of nodes, and naturally handles interventions even when their targets are unknown. Additionally, ABCDEFG estimates a posterior distribution whose maximum a posteriori estimate provably identifies the true causal graph up to an equivalence class. On simulated datasets, ABCDEFG achieves state-of-the-art accuracy, producing a well-calibrated posterior distribution while outperforming previous score-based and approximate Bayesian methods. Applied to large-scale single-cell perturbation data, ABCDEFG identifies both established and novel gene targets of growth factors.

Machine Learning models are widely used for automating classification tasks by extracting statistical patterns from data. However, their performance deteriorates if the data distribution changes, making them ill-suited to handle uncertain and evolving information. Moreover, they provide limited support for integrating prior knowledge. To address these limitations, we present CLARK (Closed-loop Learning for Adaptive Reasoning over Knowledge Graphs), a framework that integrates knowledge graphs, symbolic rule mining, and probabilistic reasoning under the Logic Programs with Markov Logic Networks (LP$^{\text{MLN}}$) formalism. Starting from CACTUS-derived KGs, CLARK translates graph structure into an LP$^{\text{MLN}}$ program and iteratively enriches it with candidate rules proposed by symbolic learners. These rules are calibrated through probabilistic weight learning, enabling reasoning under uncertainty and refinement of the underlying graph structure. We evaluate CLARK on two medical datasets, analysing both rule quality and downstream classification performance. Results demonstrate that CLARK leads to improved classification performance and more generalisable inference. Overall, CLARK provides a principled approach to constructing adaptive, interpretable, knowledge-driven models for classification.

Gaussian graphical model selection is usually studied under independent sampling, but in many applications the data arise as a single trajectory of a dependent stochastic process. We study exact recovery of the graph from one trajectory of random-scan Gaussian Glauber dynamics. Existing techniques for this problem either inherit the mixing time of the chain, which can be super-polynomial in the dimension $p$ without strong assumptions, or are suboptimal in the minimum normalized edge strength $κ$. We propose two algorithms that are mixing-free and attain the $κ^{-2}$ dependence of the information-theoretic lower bounds. Both instantiate a shared dueling-neighborhood search meta-algorithm with a local statistic built directly from the update sequence. For every fixed precision matrix and deterministic initialization, the first algorithm fits a least-squares regression at the updates of each node and has pointwise recovery horizon $\widetilde O(pd^{2}/κ^{2})$, where $d$ is the maximum degree. Its horizon depends logarithmically on a local conditioning quantity and on the initialization potential. The second algorithm is based on counting occurences of a specific update pattern and requires $\widetilde O(pd^{4}/κ^{2})$ updates, with no dependence on any condition number. The central technical challenge is that both statistics are built from dependent, non-stationary observations. Our analysis tackles this by demonstrating how to extract fresh Gaussian innovations from the update sequence, which yields mixing-free control of appropriate quantities. Neither the algorithms nor their analyses invoke stationarity, a spectral gap, or mixing conditions.

Protein fold classification can be approached via sequence-based representations or structural descriptors, but direct comparisons between lightweight handcrafted descriptors and pretrained protein language model embeddings remain limited. We investigate discrete Ricci curvature on Calpha contact graphs as a lightweight structural descriptor for fold classification. Each protein domain is represented by a 22-dimensional fixed-length feature derived from summary statistics and quantiles of Ollivier-Ricci and Forman-Ricci edge curvature distributions. We evaluate on CATH top-10 Topology classification and on the ASTRAL 40%-identity SCOPe top-10 Fold benchmark, comparing against geometry, contact-graph statistics, persistent homology, and mean-pooled ESM-2 (150M) baselines. On both datasets, lightweight structural descriptors substantially outperform mean-pooled ESM-2 embeddings, with a larger performance gap on the ASTRAL 40% SCOPe benchmark. Ricci alone uses 22 dimensions, or 3.4% of the ESM-2 baseline dimensionality, and already outperforms mean-pooled ESM-2 on both datasets. Combining Ricci with persistent homology yields the strongest performance, achieving macro-F1 of 0.71 on CATH and 0.68 on SCOPe with a 112-dimensional feature vector. These results identify a regime where lightweight interpretable graph descriptors offer a practical alternative to pretrained protein language model embeddings.

Recovering a latent potential from observed flow on a directed graph (a discrete Poisson problem with Dirichlet boundaries) is ill-posed, and the standard fix backfires: ridge regularization shrinks toward a gauge-meaningless origin, collapsing and reversing the recovered ordering ($+0.81\to-0.42$ rank correlation against a planted ground truth). The gauge-invariant graph Dirichlet energy removes the hazard and delivers parameter-insensitivity: the estimate is stable across four orders of magnitude in $λ$, whereas ridge inverts the ordering for every $λ>0$. We prove the reduced solve is SPD and preserves dynamic range exactly where ridge collapses it, and localize absorbing boundaries from flow alone via a Poisson residual. The $H^1$ seminorm is classical; what is new is the gauge diagnosis, the parameter-insensitivity it buys, and an ablation showing the result is robust to the extraction method. On three public clickstream corpora the gauge-invariant estimate retains $28$--$41\%$ of the interior dynamic range while ridge collapses to as little as $0.2\%$. The same gauge invariance carries into graph neural networks -- neutralizing the constant mode per layer prevents the oversmoothing that collapses a deep directed GCN -- linking this classical inverse problem to a central question in graph learning.

Graph fraud detection plays a pivotal role in safeguarding the security and integrity of modern digital ecosystems. Graph Neural Networks (GNNs) are commonly adopted for graph fraud detection. However, the practical performance of existing GNN-based detectors is severely hindered by incomplete node attributes and extreme class imbalance within graphs. To mitigate these limitations, this paper proposes a novel framework for Graph Fraud Detection with Grouped attribute completion and Confidence-aware Contrastive learning, named GFD-GC. Specifically, it first imitates heterogeneous neighborhood structures to implement group-wise aggregation, which obtains informative complete node features by capturing fine-grained graph contextual patterns. Further, it introduces a confidence-aware supervised contrastive learning strategy to augment scarce labeled fraud nodes with high confidence pseudo-fraud nodes, which enhances the compactness of fraud representations and their separability from non-fraud nodes. Extensive experiments demonstrate the superiority of the proposed GFD-GC over state-of-the-art baselines on the graph fraud detection task, thereby providing an effective solution for real-world fraud scenarios.

Graph machine learning provides powerful tools for understanding complex networks and learning meaningful node representations. A central challenge, however, is designing embeddings with minimal distortion of both local and global functionals, such as shortest path lengths. Prior distortion guarantees for distance-preserving embeddings are worst-case in nature, producing overly pessimistic bounds that fail to capture the structure of typical large-scale networks. To address this, we analyze shortest-path approximation via landmark-based embeddings on inhomogeneous random graphs, a general model with type-dependent edge probabilities. By retaining shortest paths to a small set of reference nodes called landmarks, landmark-based methods effectively function as virtual graph spanners, where structural heterogeneity and controlled neighborhood expansion modeled via multi-type branching processes enable significantly tighter dimension-distortion trade-offs than classical worst-case bounds. We extend these guarantees to global, component-wide averages and unify the analysis across finite-type and continuous latent spaces through a novel metric sandwiching framework, establishing universal distortion bounds for general $L^2$ kernel models, including heavy-tailed and power-law networks. Finally, we introduce a GNN-augmented variant that replaces rigid, computationally expensive exact shortest-path queries with flexible, structure-aware neural surrogates. By leveraging the inherent alignment between graph neural message-passing and the dynamic programming principles of shortest-path algorithms, our approach demonstrates that models trained on small-scale random graphs learn to extract universal distance-preserving features, achieving robust generalization to large-scale, real-world networks that match or exceed the fidelity of classical, exact landmark-based embeddings.

We present an interpretable network-based framework for representing idiomatic and figurative meaning across eight typologically diverse languages, totaling 160 conventional expressions, the large majority of which are idiomatic. Each expression is annotated with binary conceptual features (containment, concealment, emotional, social, etc.) derived from cognitive-linguistic theory, and pairwise Jaccard similarities define a weighted graph. Community detection reveals that idioms cluster by conceptual schema rather than by language, producing a structure consistent with cognitive-linguistic predictions. The conceptual network captures unique semantic information not present in distributional embeddings, can be scaled via automatic annotation with LLMs, improves downstream idiom detection, and remains robust when enriched with corpus frequencies. Cross-lingual transfer experiments show that conceptual proximity alone can identify acceptable translation equivalents across five language families, with substantial gains over embedding-based baselines. Ablation studies demonstrate that all three feature dimensions -- schemas, roles, and valence -- contribute non-redundantly to both the network's organizational properties and its performance on idiom detection, and that specific graph-derived signals (community membership, neighbor similarity) are particularly informative. The framework offers an interpretable, cross-linguistically stable representation of idiomatic meaning, combining theoretical grounding with practical utility.

Graph Neural Networks have emerged as a powerful tool for the fast and accurate prediction of various crystal properties. These models often encode domain-specific knowledge into their graph encoding modules, which increases their parameter size and makes their performance heavily dependent on domain expertise. Added to this, explicitly incorporating all chemical and structural features, that might influence a specific crystal property into the GNN encoder, is a challenging task. In this work, we propose a soft prompt learning framework that captures latent features essential for property prediction, which are not explicitly provided to the GNN. We introduce a novel multilevel graph prompt learning framework comprising both node-level and graph-level soft prompts. At the node level, we capture the local chemical semantics of different atom types, while at the graph level, we encode the global structural symmetry of the crystal graph. Our proposed prompt learning framework is lightweight and seamlessly integrates with any existing GNN encoder. Extensive experiments on popular benchmark datasets show that incorporating prompt learning significantly improves (3% - 15%) the performance of state-of-the-art GNN models in crystal property prediction tasks. Furthermore, the learned soft prompts enable cross-property knowledge transfer, enhancing prediction performance for properties with limited training data. Code is available at https://github.com/shrimonmuke0202/Prompt.git

While UMAP is widely used for exploring high-dimensional data, typical workflows focus on its lower-dimensional embedding, largely overlooking the rich k-nearest-neighbor (kNN) graph that UMAP constructs internally. This graph encodes the data manifold in its original high-dimensional space, before the distortion that UMAP's 2D projection introduces. We demonstrate the untapped potential of this internal representation, showing how standard graph algorithms applied to this graph enhance data sensemaking: (1) PageRank identifies representative data points, (2) k-core decomposition reveals dense core regions versus sparse periphery, and (3) clustering coefficient detects tight-knit neighborhoods with highly-similar data points. Through quantitative and qualitative evaluation on MNIST and Fashion MNIST, we show that these graph-based analyses are not only practical but also competitive with or complementary to purpose-built methods (e.g., k-medoids for exemplar selection, HDBSCAN for density-based clustering).

Graph Neural Networks (GNNs) have shown considerable success in learning from graph-structured data, but their use in privacy-sensitive areas remains difficult because graph structure can leak sensitive link information. To satisfy edge-level differential privacy, a common approach is to inject noise into all elements of the graph's adjacency matrix, thereby obfuscating the existence of any single edge. However, stronger privacy requires more noise, and excessive noise reduces utility, making the privacy-utility balance a major barrier to practical privacy-preserving graph learning. To address this issue, we propose EdgeRefine, a local differential privacy framework that improves this trade-off through adaptive edge refinement. EdgeRefine first estimates edge-existence probabilities using Jaccard similarity and ranks edges for noisy edge removal. To ensure the sparsity and reliability of the final graph, it uses the privacy budget $ε$ to determine the ratio of true to false edges, samples them separately based on this probability ranking, and controls the total number of edges with a separate sampling rate $k$. Extensive experiments show that EdgeRefine achieves accuracy comparable to the noise-free baseline and substantially outperforms other privacy-preserving methods across datasets and GNN architectures. Under privacy budget $ε= 2.5$, EdgeRefine improves node classification accuracy over state-of-the-art baselines by 17.8% on ACM under GAT and 19.7% on Cora under GCN. In graph classification, it achieves an average accuracy degradation of around 5% compared to the noise-free baseline. Under graph reconstruction attacks, EdgeRefine maintains relative absolute error levels above 1 across all privacy budgets, averaging 1.962 on Cora and 1.472 on AMAP, indicating strong resilience against privacy leakage.

The problem of learning constant-depth circuits holds profound implications for computational learning theory. In a seminal result, by introducing the low-degree algorithm, Linial, Mansour, and Nisan (J. ACM 1993) presented a quasipolynomial-time learner for $\mathsf{AC}^0$ under the uniform distribution. However, obtaining comparable learning guarantees for broader classes of correlated distributions has remained a longstanding challenge. Recently, Chandrasekaran, Gaitonde, Moitra, and Vasilyan (arXiv 2026) extended these guarantees to Gibbs distributions on bounded-degree graphical models with both strong spatial mixing and polynomial growth. In this paper, we give a quasipolynomial-time learner for $\mathsf{AC}^0$ under graphical models that admit efficient local samplers, circumventing the polynomial-growth requirement in prior work. The key ingredient is a new low-degree approximation for Gibbs distributions, established by simulating and suitably truncating the classical Glauber dynamics. As applications, this framework yields learners for two-spin systems, including the hard-core model and Ising model, on arbitrary bounded-degree graphs, in regimes approaching their respective sampling thresholds.

Recent algorithmic advances have made directed acyclic graph (DAG) structure learning scalable for causal discovery. Yet, the currently available techniques assume a completely homogeneous population, precluding their application to clustered data where cluster-specific variations (e.g., patient-specific effects) are common. We address this issue by introducing a new approach that estimates a global structure while accounting for local cluster-level effects. The key idea is to extend the fixed- and random-effects framework of classical mixed models to the structure learning setting. Towards this end, we present a differentiable graph coupling mechanism that guarantees the union of the fixed- and random-effects graphs remains acyclic. Computationally, we provide a provably convergent first-order method and leverage efficient batched updates across clusters. Statistically, we establish identifiability of the model and show that our approach recovers the true structure asymptotically. In experiments on real and synthetic data, our proposal detects dependencies missed by alternative estimators, underscoring its value for structure learning in clustered settings.

We present path_boost, a Python package for interpretable supervised learning on graph-structured input data. The package implements PathBoost, a gradient boosting algorithm that automatically discovers predictive labeled paths within graphs during the learning process. Unlike graph neural networks, which are generally difficult to interpret, PathBoost produces an additive prediction model over path-based features that explicitly reveals which substructures drive predictions. To avoid an exhaustive enumeration of all possible paths, the algorithm iteratively selects and extends paths during learning based on their predictive power, using boosting to combine weak learners into a strong ensemble. The package supports both regression and binary classification. Key features include compatibility with scikit-learn workflows, support for custom base learners and selectors, automatic starting node selection, parallel training across anchor nodes, and built-in variable importance computation. We demonstrate PathBoost on molecular property prediction of transition metal compounds, where atoms serve as nodes and bonds as edges, and further benchmark PathBoost against an established graph neural network and a graph kernel method across six molecular datasets. The package is available on PyPI and GitHub under an open-source license.

EEG-based emotion recognition is critical for mental health monitoring and affective brain-computer interfaces, yet existing deep learning approaches often treat emotion classes as isolated labels, ignoring their psychological interdependencies. We propose a graph-regularized learning framework that conceptualizes emotions as nodes in a graph where edges encode proximity based on dimensional emotion theories. We adapt three complementary regularization strategies--Graph Label Smoothing (intuitive soft labeling), Commuting distance on graph via Graph Laplacian (spectral graph theory), and Sliced Wasserstein Distance (optimal transport on graph)--ordered by increasing computational complexity. These strategies penalize model predictions that deviate from the established emotion topology. Our framework is evaluated across three representative backbone architectures: AudioTransformer (pure transformer), Conformer (CNN-transformer hybrid), and DCGNN (causal graph neural network), demonstrating architecture-agnostic benefits. Experiments on SEED-IV (4 classes) and SEED-V (5 classes) datasets show consistent improvements: best case up to +5.42% accuracy and 39% reduction in psychologically implausible misclassifications. Ultimately, our framework help raise the upper bound of performance achievable with standard approaches. Code will be released.

Self-supervised learning matches supervised accuracy from a fraction of the labels, but the labeled-sample efficiency behind this has lacked a theoretical explanation. We provide one. Data augmentation induces a similarity graph on the unlabeled data, so downstream learning on that graph is graph-Laplacian-regularized learning. We prove a fast transductive rate, $O(1/n_L)$ in the number of labels, in place of the supervised $O(1/\sqrt{n_L})$, by carrying the leave-one-out stability apparatus of Johnson and Zhang (JMLR 2007) over to the augmentation graph, and without the unrealistic assumptions of limit-based analyses (exact kernel, generalizing features). The bound makes augmentation quality explicit: the expected error is at most $C/n_L + R_{\mathrm{DA}}(y)$, where the data-augmentation alignment error $R_{\mathrm{DA}}(y)$ is proportional to the graph-cut mass of augmentations that cross a label boundary, so good augmentations let few labels suffice. The analysis uses a streamlined loss that drops the projector, negative-sample, and orthogonality overhead of standard objectives yet still recovers the top-$K$ ideal features in the infinite-data limit, the augmentation-kernel eigenspace studied by Zhai et al. The bound gives a mechanistic account of the accuracy-versus-label-count curve through augmentation quality, verified in a controlled model where the constants are known.

Spectral positional encodings (PEs) for \emph{directed} graphs face two obstacles: magnetic Laplacians require an $O(n^3)$ Hermitian eigendecomposition per potential, and their complex eigenvectors are defined only up to unitary gauge, which prior work handles with basis-invariant architectures. We propose learnable spectral PEs of the form $h_θ(A_q)\,R$, where $A_q$ is a normalized magnetic operator, $h_θ$ a learnable scalar spectral response, and $R$ a block of random probes. Because the PE is a \emph{matrix function} of the operator, it is gauge-invariant by construction. We compute it in a Hermitian block Krylov subspace from sparse matrix--vector products only, prove that $k = O(\log(1/\varepsilon))$ block steps suffice uniformly over heat--resolvent response families, and give a covering-number argument for why low-dimensional structured families generalize where free per-eigenvalue weights overfit. On a directed SBM whose symmetrization is uninformative by construction, direction-blind PEs stay at chance while magnetic Krylov PEs converge to the exact-eigendecomposition oracle as the depth grows. The same probes yield gauge-invariant pairwise features with $1/\sqrt{s}$ Monte-Carlo error, and the undirected $q{=}0$ case improves heterophilous benchmarks over no-PE and polynomial baselines.

We introduce EntroPath, a manifold learning method that recovers geodesic geometry from data graphs through ensembles of diffusion paths. Many existing graph-based embeddings rely either on locally normalised random walks or on shortest-path distances. The former can concentrate diffusion in densely sampled regions, while the latter are sensitive to spurious shortcut edges in the graph. EntroPath instead builds its dissimilarities from the maximum entropy random walk (MERW), which aggregates the full ensemble of k-step paths between points rather than relying on any single trajectory. We show that the resulting free-energy dissimilarity converges to squared geodesic distance in the short-time limit, via Varadhan's heat-kernel formula. The diffusion depth k interpolates smoothly between local neighbourhood structure and global manifold geometry, and the symmetrised kernel admits an exact Gram factorisation connecting EntroPath to kernel methods. We further provide scalable extensions via landmark projection and diffusion-potential pseudotime. Across synthetic manifolds and single-cell benchmarks, EntroPath consistently matches or outperforms diffusion- and shortest-path-based methods, while remaining competitive with neighbourhood-preserving embeddings (UMAP, t-SNE) on local-structure metrics. Its gains are most pronounced on manifolds with non-uniform sampling density and well-separated branching trajectories, where path-ensemble diffusion more faithfully preserves the underlying geodesic geometry.

This paper introduces Diffusion Semi-Relaxed Fused Gromov-Wasserstein (DsrFGW), a novel method for graph comparison that unifies node features and structural connectivity through optimal transport. While traditional Gromov-Wasserstein and semi-relaxed variants (srGW, srFGW) capture graph structure, they often struggle with sparse, noisy, or partially observed graphs. Inspired by Graph Diffusion Distance, which posits graphs are similar if they enable similar information transmission patterns, DsrFGW incorporates diffusion processes allowing information propagation across nodes, capturing local and global structural patterns while reducing sensitivity to noise or missing edges. An extensive evaluation on 36 synthetic pairwise graph matching tasks (easy, medium, hard) demonstrates consistent superiority over srFGW, achieving accuracy improvements of 0-20 percentage points and dramatic Adjusted Rand Index (ARI) gains: in medium-difficulty scenarios, srFGW often achieves negative ARI (worse than random) while DsrFGW offers better performance in terms of both internal and external clustering quality measures (i.e., Adjusted Rank Index and Accuracy with respect to the true underlying clusters, respectively). Even under severe noise, DsrFGW improves clustering quality in 92% of the synthetic tasks with optimal diffusion scales adapting to problem difficulty, establishing DsrFGW as a robust framework for graph comparison under structural uncertainty.

Random Vector Functional Link (RVFL) networks are popular due to their fast training and universal approximation capabilities. However, RVFL models face challenges in preserving geometric relationships and utilizing multiple feature views effectively. To address these limitations we propose the Intuitionistic Fuzzy Graph Embedded Random Vector Functional Link with Multiview Learning (IFGRVFL-MV) model. The proposed approach comprises three key components: intuitionistic fuzzy sets for uncertainty handling, graph embedding to capture intrinsic geometric structures, and multiview learning to use complementary information from multiple feature spaces. The model assigns intuitionistic fuzzy membership and non-membership values to data points making it robust to outliers. Also, the graph embedding framework preserves topological structures, increasing the generalization performance. We performed experiments on benchmark datasets from UCI and KEEL repositories which concludes that IFGRVFL-MV outperforms existing models in classification accuracy. Our results establish that IFGRVFL-MV is a promising advancement in the domain of uncertainty and multiview environments.

In patients with breast cancer, pathological complete response (pCR) has been established as a clinically meaningful surrogate marker for long-term outcomes. While commonly treated with neoadjuvant chemotherapy (NACT), effective treatment decision-making remains challenging, as therapeutic response can vary substantially across patients, calling for predictive models capable of accurately estimating individualized treatment response. To address this, we propose an imaging-based 3D spatio-temporal framework for treatment response prediction that integrates a state-of-the-art graph neural network with relational modeling of temporal interactions across timepoints alongside three novel complementary self-supervised treatment trajectory representation learning objectives. Experiments across a cohort of 585 patients from the public ISPY-2 dataset demonstrate that our method substantially outperforms both vision and self-supervised learning baselines across several classification metrics. Alongside establishing a breast cancer pCR prediction benchmark, we include a principled ablation of our method and further introduce and empirically assess the impact of the available number of DCE-MRI timepoints per patient trajectory and the inclusion of inter-scan time-differences. Overall, our study substantiates the utility of clinically meaningful longitudinal medical imagaging modeling for predicting NACT-induced pCR. We will publicly share our code repository and a user-friendly PyPI library for dataset curation upon publication, effectively promoting reproducible open-source research.

Graph-structured data is increasingly generated and stored in decentralized environments, such as social platforms, mobile applications, and edge networks, where users maintain control over their local graph data. However, collecting and analyzing such decentralized graph data for downstream learning tasks raises significant privacy concerns, as nodes and their attributes often contain sensitive personal information. Local Differential Privacy (LDP) has emerged as a promising solution for privacy-preserving data collection without relying on trusted servers. Nevertheless, existing LDP-based graph learning methods typically assume uniform privacy requirements across users, ignoring the heterogeneous and personalized privacy preferences commonly observed in real-world systems. This uniform treatment leads to inflexible noise injection at the data collection stage, resulting in substantial distortion of graph data and degraded utility in subsequent analysis. To address this limitation, we propose PPGNN, a personalized differentially private framework for decentralized graph data. PPGNN enables user-specific privacy budgets during local perturbation while preserving analytical utility. To handle heterogeneous privacy levels and noise distortion, we design a two-stage solution consisting of a Personalized Perturbation Mechanism (PPM) and a weighted calibration strategy, FlexProp. Extensive experiments on six real-world graph datasets demonstrate that PPGNN effectively balances personalized privacy protection and data utility in decentralized graph learning scenarios.

Unsupervised graph clustering is a fundamental technique for uncovering underlying semantic patterns in large-scale networks. Although Graph Contrastive Learning has demonstrated promising performance, existing methods often suffer from the "structural isolation" issue during mini-batch training, making it challenging to capture cohesive community structures that characterize the global topological distribution. To address these challenges, we propose SCISE, a Scalable unsupervised graph Clustering framework that preserves structural Integrity by synergizing community-aware sampling with constrained Structural Entropy. Specifically, we first introduce the Structural Entropy Community Constraint operator (SECC), which optimizes structural information within a constrained solution space to mitigate community fragmentation and enhance partition cohesion. Second, to prevent global information loss during batch training, we design a Community-Aware Sampling Expansion (CSampE) mechanism that incorporates the community context of target nodes into sampling batches, effectively breaking structural barriers and preserving topological integrity. Finally, we devise a Structural Contrastive Learning (StructCL) module that refines edge weights based on intra-batch structural similarity, guiding the encoder to learn representations in a higher-order structural space. Extensive experiments on six mainstream benchmark datasets demonstrate that SCISE significantly outperforms state-of-the-art algorithms, with ablation studies and robustness analyses further validating its effectiveness and reliability for real-world large-scale graphs.

Graph Neural Networks (GNNs) have achieved remarkable performance in graph representation learning, yet their inherent vulnerability to adversarial attacks poses severe security risks. Especially, black-box node injection attacks have become a major threat to GNNs since they inject malicious nodes without altering the original graph topology. However, they typically decouple the generation of malicious node features and edge connections, thereby resulting in suboptimal attack efficacy under stringent budgets. To address this critical issue, this study proposes a novel Target-aware Interaction-guided Reinforcement learning for Black-box node injection Attacks on GNNs (TIRBA), which formulates the attack as a Markov Decision Process and jointly optimizes node feature generation and edge construction in a heterogeneous action space. Firstly, TIRBA designs a target-aware interaction encoder to fuse information of node features and edges. Further, it introduces a class-center guidance mechanism to utilize prior class distribution information, thereby guiding efficient exploration of the high-dimensional feature space. Finally, a topology difference-aware state value evaluation is adopted to explicitly capture local structural anomalies caused by injected nodes, thereby stabilizing the reinforcement learning training process. Experimental results demonstrate that the proposed TIRBA significantly outperforms state-of-the-art black-box node injection attack methods.

We propose NetinfoGC, a framework for graph classification that extends the Network Usable Information (NUI) paradigm to graph-level learning. Unlike conventional graph neural network approaches that rely on end-to-end training of black-box embeddings, NetinfoGC constructs a family of permutation-invariant graph representations derived from propagation-based mechanisms and classical structural descriptors, including graph centrality measures. To evaluate representation quality, we introduce a training-free NUI estimation procedure based on clustering consistency with ground-truth labels, providing a proxy for task-relevant information without supervised learning. We further exploit the same representations using sparse-group LASSO regularization, enabling automatic selection of informative structural descriptors while suppressing redundant ones. Experiments on benchmark datasets show that classical centrality measures are highly competitive with learned propagation-based representations, and in several cases yield superior performance. Moreover, we observe a strong correlation between estimated NUI and downstream classification accuracy, validating NUI as an effective measure of representation utility. Overall, NetinfoGC provides a unified and interpretable framework for evaluating and exploiting graph representations without requiring end-to-end neural training.

Graph-based semi-supervised learning (SSL) propagates a few labels over a similarity graph by minimizing a Dirichlet-type energy. The standard quadratic ($p=2$) energy reduces to a single graph-Laplacian solve, but it degenerates exactly where SSL is most useful when labels are scarce: gathering more unlabeled data drives the $p=2$ estimate to a near-constant function whenever $d\ge2$ (Nadler-Srebro-Zhou). Well-posedness requires the nonlinear $p$-Laplacian energy with $p>d$. Existing solvers reduce this to a sequence of weighted Laplacian solves, but their reference implementations use a direct sparse factorization or ichol-preconditioned CG instead. Plugging a near-linear Laplacian solver is not straightforward: at large $p$ the conductance weights degenerate near flat-gradient edges, making the system nearly singular and causing stagnation without a damped outer iteration. We close this gap. Recasting $p$-Laplacian SSL as a source-form nonlinear Laplacian flow $Bρ_p(B^\top x)=b$ and solving by damped chord-Newton continuation in $p$, every linearized system stays well-conditioned and can be delegated to a near-linear Laplacian engine. On size-scaled graph families the wall-clock is empirically $m^{0.96}$-$m^{1.02}$ per family (approximate Cholesky default), and a pooled fit across 228 SuiteSparse graphs gives $m^{1.19}$ vs.\ $m^{1.45}$ for direct factorization; the solver handles a $6.8\times10^7$-edge social network in minutes. Memory is the binding constraint: Cholesky fill reaches $10$-$280\times$ the graph nonzeros vs.\ our $O(m)$ hierarchy. Against the released FCL solver we are $1.5$-$14\times$ faster at matched accuracy. On MNIST $10$-NN, $p=3$ scores $64\%$ at one label per class vs.\ $36\%$ for $p=2$. Code: https://github.com/orenlivne/np.

We propose MABLE (Masked Autoencoding with Bi-Lipschitz Decoding for Embeddings and Graph Metric Learning), a self-supervised framework for learning node and graph embeddings from large, heterogeneous graphs, demonstrated here on geospatial mineral-exploration data. MABLE combines masked reconstruction with fixed cosine-similarity losses that align matched augmented views while keeping unpaired embeddings well spread. A bi-Lipschitz feature decoder ties a low-dimensional reconstruction component of each node embedding to feature similarity, while matched-node consistency shapes the remaining context used by graph pooling. Lipschitz-controlled pooling helps stabilize graph-level representations under perturbations of retained node embeddings, while augmentation alignment trains robustness to masking, node dropping, and sampling variation. Across local copper and regional Arabian Shield studies, MABLE embeddings provide complementary downstream signal and produce coherent embedding-derived layers for hypothesis generation without learned discriminators or hard-negative selection.

Self-supervised Continual Graph Learning (CGL) aims to successively learn from a graph sequence with different tasks without label supervision - a paradigm that has attracted widespread attention. Most existing self-supervised CGL methods rely on instance-level consistency objectives that enforce stability of individual node (or node-pair) embeddings. Due to optimizing nodes in isolation, these methods fail to maintain global relational structure, causing inter-node correspondences to progressively distort under continual learning. To this end, we propose a novel Structure-Aware Optimal Transport (SAOT) framework that explicitly captures and preserves relational structure within graph representations across sequential tasks. Specifically, SAOT leverages optimal transport theory to capture global inter-node correspondences, thereby facilitating and enhancing graph representation learning. Simultaneously, SAOT incorporates a cross-task knowledge distillation mechanism to preserve the previous structural knowledge. Extensive experiments on four CGL benchmark datasets demonstrate that SAOT outperforms existing self-supervised baselines. In particular, SAOT achieves significant performance gains, improving average accuracy by up to 5% on CoraFull-CL and over 15% on Products-CL compared with state-of-the-art methods in the Class-IL setting.

The application of graph data in numerous disciplines raises the need for gathering and analyzing huge volumes of data, some of which is private and sensitive. The non-Euclidean nature of the graph data makes the analysis computationally challenging, leading to the use of Graph Neural Networks (GNNs) in the age of AI. GNNs may inadvertently leak sensitive data they are trained on, which raises serious data security issues, including the model inversion attack. In this study, we analyze GNNs' vulnerabilities by introducing two novel graph inversion (i.e., reconstruction) attacks: graph-label conditioned (GLC) attack and embedding-label conditioned (ELC) attack, utilizing targetmodel predictions and their intermediate representations, respectively. We perform a comprehensive analysis of our introduced privacy attacks and compare them with existing baselines across three benchmark graph datasets (i.e., NCI1, PROTEINS, and AIDS) and four graph distributional/structural metrics (i.e., FGD, EGD, MMD, and GKS). Our work demonstrates that an adversary can use the generator-discriminator technique to reconstruct high-quality graphs in real-world black-box attack scenarios against GNNs. Additionally, we present a variant of our attacks (Ours--) with 50% reduced queries, achieving good or comparable reconstruction attack performance. In addition, we show that GNNs are highly vulnerable to privacy attacks, varying Laplacian noise-scales.

Graph-based fraud detection is essential for safeguarding large-scale transaction systems, where undetected anomalies may lead to substantial financial losses and security risks. Real-world fraud graphs pose two coupled challenges: sparse and imbalanced supervision, where verified fraudulent labels are scarce and heavily skewed toward benign accounts, and representation dilution, where spatial message passing may oversmooth camouflaged anomalies while spectral filters may suppress fraud-relevant mid- and high-frequency irregularities. To address these challenges, we propose ADC-GNN, short for Attention-guided Diffusion-Contrastive Graph Neural Network, a unified framework that combines diffusion-guided feature augmentation, contrastive representation learning, and multi-hop spectral attention for few-shot graph fraud detection. The diffusion component is formulated as a feature-space denoising augmentation mechanism rather than a full topology-generative graph diffusion model: it constructs noise-perturbed node-feature views under a cosine schedule and uses contrastive learning to stabilize node representations across perturbations. The spectral attention module further adaptively emphasizes fraud-relevant hop-level and relation-level cues. We evaluate ADC-GNN primarily on three public benchmarks and additionally report a proprietary real-world telecom transaction dataset with approximately 60,000 records as a private case study. Under the 1% training setting, ADC-GNN achieves consistent improvements over original graph fraud baselines and four protocol-consistent recent graph anomaly/fraud baselines on the public benchmarks. Additional analyses on split stability, training ratios, oversampling alternatives, module-level ablations, diffusion schedules, and runtime and memory-consumption comparisons further characterize the effective operating regime of ADC-GNN.

Single-cell RNA sequencing (scRNA-seq) clustering is essential for identifying cell types, but high dimensionality, sparsity, dropout, and technical noise hinder robust expression representation and cell graph construction. Existing masked autoencoders mainly use expression recovery for feature reconstruction, while graph clustering methods usually depend on fixed KNN graphs and do not feed recovered expression back into graph optimization. We propose scKDGM, a KAN-guided dynamic graph masked learning framework for scRNA-seq clustering. scKDGM uses graph-aware distribution preserving gene masking (GDP-Mask) to perturb cell identity, a KAN-based TAKGCN encoder to learn masked-view representations, mask-guided expression recovery to construct a dynamic graph, and cross-view contrastive learning to transfer recovery signals into topology updates. A ZINB loss models overdispersion and zero inflation. Experiments on 12 real scRNA-seq datasets show that scKDGM outperforms 10 baselines in average NMI and ARI.

Commodity futures can be represented hierarchically, with underlying assets at the upper level and individual futures contracts at the lower level. Entities at each level can be connected by edges reflecting inherent correlations, with cross-level edges capturing contract-to-underlying asset connections. Building on our observations of these structures, we propose a hierarchical graph learning approach for calendar spread (CS) strategies in commodity futures markets, addressing two significant gaps in the machine-learning literature: (i) the absence of learning-based methods for CS strategies in futures markets, and (ii) the lack of consideration of maturity-dependent interrelationships across commodity futures. We first establish the efficacy of CS strategies by analytically showing that CS strategies can possess higher risk-adjusted returns, measured by the information ratio, and lower risk, measured by variance and delta, than long-only strategies. We then introduce a method to convert learning-based predictions into CS positions. Next, we develop a hierarchical graph learning method that predicts futures price movements by utilizing the maturity-dependent interrelationships, thereby yielding a CS trading algorithm. Empirical results on commodity futures markets traded on the Chicago Mercantile Exchange Group demonstrate that our method outperforms benchmark models in both prediction and trading performance. We find that maturity-dependent interrelationships across commodity futures are instrumental in prediction and that CS trading based on hierarchical graph learning is effective for statistical arbitrage.