Graph Neural Networks

De novo molecular generation from tandem mass spectra is a challenging inverse problem whose core difficulty lies in the circular dependency between atom-level and bond-level reasoning: determining a bond's type requires knowing its endpoint atoms' chemical environment, yet an atom's environment is in turn defined by its incident bonds. Existing graph diffusion methods process atoms and bonds within a single computation stream, where atom-bond information synchronization can only occur implicitly across layers. We argue that this single-stream paradigm, rather than the choice of any particular aggregation kernel, is a key architectural bottleneck. We propose DualLGD (Dual-stream Line Graph Diffusion), which reformulates molecular graph denoising as the alternating solution of two coupled subproblems: atom-level reasoning and bond-level reasoning, each operating in its own dedicated representation space. The line graph provides a natural mathematical construction for the bond space, in which bond angles, dihedrals, conjugation chains, and rings correspond to local topological motifs between bonds. Incidence-constrained bidirectional cross-attention synchronizes the two streams at every layer, ensuring that each atom attends only to its incident bonds and vice versa, respecting the fundamental chemical principle that an atom's environment is determined by its bonding context. On the NPLIB1 and MassSpecGym benchmarks, DualLGD achieves top-1 accuracy of 34.37% and 23.89%, approximately $3\times$ the previous state of the art. Ablation studies confirm the architecture as the primary source of improvement: DualLGD without any pre-training already surpasses the previous best fully pretrained model.

Learning-based approaches to NP-hard problems have shown increasing promise, but their progress is fundamentally constrained by the high cost of generating labeled training data. In domains such as Boolean satisfiability (SAT), standard pipelines rely on solver-in-the-loop labeling, which scales poorly with problem size and limits the amount of usable supervision. This bottleneck hinders the broader goal of leveraging machine learning to capture structure in hard combinatorial problems. In this work, we propose a target-aware, solver-free data generation framework for SAT that produces correctly labeled SAT and UNSAT instances by construction, eliminating the need for expensive solver calls. Our method aligns generated instances with the structural properties of a target benchmark, making synthetic data effective for downstream learning. We further develop a linear-programming-aware graph neural network (LPGNN) architecture that incorporates constraint-violation residuals into message passing, enabling the model to exploit underlying optimization structure. Together, these contributions support a data-centric paradigm for learning on NP-hard problems, where scalable, task-aligned data generation is as critical as model design. Our approach yields orders-of-magnitude speedups in data generation, demonstrating that benchmark-aligned synthetic data can effectively augment solver-labeled datasets for GNN-based SAT prediction.

Graph neural networks (GNNs) increasingly rely on sophisticated architectures and training procedures to achieve desirable properties such as high predictive performance, fairness, and robustness. However, these properties typically remain tied to the models that learn them, limiting their transferability to simpler models and downstream settings. We introduce model-to-data (M2D) distillation, a new distillation paradigm that transfers properties learned by a complex GNN teacher into graph data, enabling simpler models to recover them through standard training. M2D distillation explicitly trades model complexity for data complexity by jointly learning augmented node features and graph structure that encode the teacher's behavior. The resulting graph serves as a persistent medium for knowledge transfer and can be used with different downstream models. We show that M2D distillation enables simple GNNs to approximate the behavior of substantially more sophisticated teachers, including fairness-aware GNNs, Graph Attention Networks, and Graph Transformers, while maintaining comparable predictive performance and transferring desirable properties of the teacher.

Graph Edit Distance (GED) is a fundamental, albeit NP-hard, metric for structural graph similarity. Recent neural graph matching architectures approximate GED by first encoding graphs with a Graph Neural Network (GNN) and then applying either a graph-level regression head or a matching-based alignment module. Despite substantial architectural progress, the role of encoder geometry in neural GED estimation remains poorly understood. In this paper, we develop a theoretical framework that connects encoder geometry to GED estimation quality for two broad classes of neural GED estimators: graph similarity predictors and alignment-based methods. On fixed graph collections, where the doubly-stochastic metric $d_{\mathrm{DS}}$ is comparable to GED, we show that graph-level bi-Lipschitz encoders yield controlled GED surrogates and improved ranking stability; for matching-based estimators, node-level bi-Lipschitz geometry propagates to encoder-induced alignment costs and the resulting optimized alignment objective. We instantiate this perspective using FSW-GNN, a bi-Lipschitz WL-equivalent encoder, as a drop-in replacement in representative neural GED architectures. Across representative baselines and benchmark datasets, the resulting geometry-aware variants significantly improve GED prediction and ranking metrics. A faithfulness case study of untrained encoders, together with ablations and transfer experiments, supports the view that these gains arise from improved representation geometry, positioning encoder geometry as a useful design principle for neural graph matching.

Despite an ever-increasing interest in topological deep learning models that target higher-order datasets, there is no consensus on how to evaluate such models. This is exacerbated by the fact that topological objects permit operations, such as structural refinements, that are not appropriate for graph data. In this work, we extend MANTRA, a benchmark dataset containing manifold triangulations, to a larger class of manifolds with more diverse homeomorphism types. We show that, unlike prior claims, both graph neural networks (GNNs) and higher-order message passing (HOMP) methods can saturate the benchmark. However, we find that this is contingent on the right representation and feature assignment, emphasizing their importance in baseline models. We thus provide a novel evaluation protocol based on representational diversity and triangulation refinement. Surprisingly, we find no indication that existing models are capable of generalizing beyond the combinatorial structure of the data. This points towards a research gap in developing models that understand topological structure independent of scale. Our work thus provides the necessary scaffolding to evaluate future models and enable the development of topology-aware inductive biases.

Progress in graph learning is hindered by benchmark practices that conflate the contributions of node features and graph structure, making it hard to tell whether a model actually learns from the graph, or whether it even needs to. We propose measuring this using graph invariants, i.e., permutation-invariant, task-agnostic structural descriptors. Our analysis on datasets substantiates three tacit assumptions in graph learning, namely that (i) a curated subset of invariants is more expressive than standard GNNs, (ii) benchmark datasets exhibit structural heterogeneity even when originating from the same domain, and (iii) simple models are often competitive with, and sometimes exceed, approaches based on transformers or message passing. We thus posit that graph invariants should become a standard tool for measuring graph learning task complexity and the relevance of graph structure.

Subgraph pattern detection is a fundamental graph mining task central to anti-money laundering (AML) in finance. However, state-of-the-art graph neural network (GNN)-based methods assume centralized graph access, impractical when transaction data cannot be shared across institutions. In practice, graphs are distributed across clients, where local GNN training diverges from centralized learning, creating representation and adjoint equivalence gaps that induce a parameter-gradient gap. We formalize this as a structural observability problem, where AML patterns crossing subgraph boundaries become locally unidentifiable. To bridge these gaps, we propose a layer-wise exchange framework: clients synchronize node representations each forward pass layer and adjoints each backward pass, without exposing raw features or labels. Under a shared-parameter assumption, we prove node representations and parameter gradients are equivalent to those of centralized GNN training. Experiments on directed multigraphs with money-laundering patterns show layer-wise exchange performs best with per-step synchronization and remains effective under practical per-epoch synchronization. Our results show layer-wise exchange and parameter synchronization to be complementary, supporting distributed pattern detection in privacy-constrained financial settings.

Modern deep learning architectures increasingly contend with sophisticated signals that are natively infinite-dimensional, such as time series, probability distributions, or operators, and are defined over irregular domains. Yet, a unified learning theory for these settings has been lacking. To start addressing this gap, we introduce a novel convolutional learning framework for possibly infinite-dimensional signals supported on a manifold. Namely, we use the connection Laplacian associated with a Hilbert bundle as a convolutional operator, and we derive filters and neural networks, dubbed as HilbNets. We make HilbNets and, more generally, the convolution operation, implementable via a two-stage sampling procedure. First, we show that sampling the manifold induces a Hilbert Cellular Sheaf, a generalized graph structure with Hilbert feature spaces and edge-wise coupling rules, and we prove that its sheaf Laplacian converges in probability to the underlying connection Laplacian as the sampling density increases. Notably, this result is a generalization to the infinite-dimensional bundle setting of the Belkin & Niyogi \cite{BELKIN20081289} convergence result for the graph Laplacian to the manifold Laplacian, a theoretical cornerstone of geometric learning methods. Second, we discretize the signals and prove that the discretized (implementable) HilbNets converge to the underlying continuous architectures and are transferable across different samplings of the same bundle, providing consistency for learning. Finally, we validate our framework on synthetic and real-world tasks. Overall, our results broaden the scope of geometric learning as a whole by lifting classical Laplacian-based frameworks to settings where the signal at each point lives in its own Hilbert space.

Graph pooling is commonly applied in graph classification, yet its empirical gains over standard WL-1 expressive GNNs are often marginal or inconsistent. We study this gap by analysing the interaction between node features and graph topology and their effect on pooling objectives. Our analysis reveals that pooling operators require node features that are well-aligned with the graph's topology -- a condition often overlooked and not guaranteed in empirical networks. We formalise fundamental requirements for node features to enable effective pooling, and introduce a quantitative measure of feature quality. Our empirical evaluation shows that, when these requirements are satisfied, pooling can be beneficial and improve performance on appropriate datasets.

It is well established that spectral graph neural networks (GNNs) can universally approximate node signals; however, their expressive power remains bounded by the 1-dimensional Weisfeiler-Lehman test, which is mirrored in their lack of universality for higher-order signals. To go beyond this bound, we propose the Full-Spectrum GNNs (FSpecGNNs), a second-order generalization of classical spectral GNNs. FSpecGNN advances spectral filtering from two perspectives: (1) it lifts signals from the node domain to the node-pair domain; and (2) it extends the univariate spectral filter over eigenvalues to a bivariate filter over eigenvalue pairs. We show that classical spectral GNNs arise as a diagonal special case of FSpecGNNs, and prove that FSpecGNNs can be at most as expressive as Local 2-GNN while universally approximating node-pair signals, the latter being particularly beneficial for heterophilic graph learning. Moreover, FSpecGNN admits scalable implementations that avoid explicit node-pair-level computations; combined with a low-rank approximation that reduces full-spectrum convolution to a combination of polynomial spectral filters, it enables learning on large graphs. Empirically, FSpecGNN validates the predicted expressivity and delivers strong performance on heterophilic benchmarks.

Solving AC Optimal Power Flow (AC-OPF) is of central importance in electricity market operations, where interior-point methods (IPMs) such as IPOPT are the standard solvers. A growing body of work uses machine learning to predict primal warm-start iterates, reporting iteration reductions of 30-46%. We show that these reported gains rest on an inappropriate evaluation baseline: prior methods benchmark against the flat start $V_m = 1, V_a = 0$, whereas the solver's actual default - the variable-bound midpoint $(l+u)/2$ - is near-optimal for log-barrier centrality. Against this corrected baseline, no primal-only warm-start method reduces solver iterations. We trace the failure to a geometric property of interior-point methods: primal prediction accuracy is anticorrelated with convergence speed, and providing the ground-truth optimal solution $x^*$ without dual variables causes the solver to diverge. Oracle experiments establish that the complete primal-dual-barrier state $(x^*, λ^*, z^*, μ^*)$ reduces IPOPT iterations from 23 to 3 - an 85% reduction that is structurally inaccessible to primal-only methods. To enable rigorous evaluation of warm-start methods on this task, we release a benchmark suite comprising dual-labeled AC-OPF datasets with IPOPT-extracted solutions, a corrected evaluation protocol, and WARP - a topology-conditioned encode-process-decode interaction network that predicts the full interior-point state $(\hat{x}, \hatλ, \hat{z}, \hatμ)$ on the heterogeneous constraint graph. WARP achieves a 76% reduction in IPOPT iterations while natively accommodating N-1 contingency topology variations without retraining.

Adversarial learning and the robustness of Graph Neural Networks (GNNs) are topics of widespread interest in the machine learning community, as documented by the number of adversarial attacks and defenses designed for these purposes. While a rigorous evaluation of these adversarial methods is necessary to understand the robustness of GNNs in real-world applications, we posit that many works in the literature do not share the same experimental settings, leading to ambiguous and potentially contradictory scientific conclusions. In this benchmark, we demonstrate the importance of adopting fair, robust, and standardized evaluation protocols in adversarial GNN research. We perform a comprehensive re-evaluation of seven widely used attacks and eight recent defenses under both poisoning and evasion scenarios, across six popular graph datasets. Our study spans over 453,000 experiments conducted within a unified framework. We observe substantial differences in adversarial attack performance when evaluated under a fair and robust procedure. Our findings reveal that previously overlooked factors, such as target node selection and the training process of the attacked model, have a profound impact on attack effectiveness, to the extent of completely distorting performance insights. These results underscore the urgent need for standardized evaluations in adversarial graph machine learning.

Knowledge graphs automatically constructed from text are increasingly used in real-world applications. However, their inherent noise, fragmentation, and semantic inconsistencies significantly affect the performance of Graph Neural Networks (GNNs) on downstream tasks. Assessing their performance and robustness remains difficult, as it is often unclear whether observed results stem from the learning model or from the quality of the constructed graph itself. In this work, we introduce a dual-purpose benchmark designed to jointly evaluate (i) the performance of GNNs on noisy, text-derived graphs and (ii) the effectiveness of graph construction methods on a downstream task. The benchmark is built in the biomedical domain from a single textual corpus and includes two automatically constructed graphs generated using different extraction methods, alongside a high-quality reference graph curated by experts that serves as an upper performance bound. This design enables controlled comparison of construction methods and systematic evaluation of GNN robustness through semi-supervised node classification. We further provide a standardized, reproducible, and extensible evaluation framework, facilitating the integration of new graph extraction methods and learning models.

Given two GNNs that output node embeddings, how can we determine if they were trained independently? An adversary could have trained one GNN specifically to mimic the other GNN's embeddings. To obscure this relationship between the GNNs, the adversarial GNN might then transform its output embeddings. The two GNNs could have different architectures, weights, and embedding dimensions, and the adversary can transform the embeddings. Despite these stringent conditions, our algorithm (named CopyCop) can identify such copycat GNNs, unlike existing watermarking and fingerprinting methods. We also provide theoretical guarantees for CopyCop. Finally, experiments on 14 datasets and 5 GNN architectures demonstrate that CopyCop is accurate and robust against a broad class of adversarial attacks and transformations. Code is available at: https://anonymous.4open.science/r/CopyCop-Graph-Ownership-Verification-8143/README.md

Uncertainty quantification (UQ) in graph neural networks (GNNs) is crucial in high-stakes domains but remains a significant challenge. In graph settings, message passing often relies on strong assumptions such as exchangeability, which are rarely satisfied in practice, and achieving reliable UQ typically requires costly resampling or post-hoc calibration. To address these issues, we introduce Quantile-free Prediction Interval GNN (QpiGNN), a framework that builds on quantile regression (QR) to enable GNN-based UQ by directly optimizing coverage and interval width without requiring quantile inputs or post-processing. QpiGNN employs a dual-head architecture that decouples prediction and uncertainty, and is trained with label-only supervision through a quantile-free joint loss. This design allows efficient training and yields robust prediction intervals, with theoretical guarantees of asymptotic coverage and near-optimal width under mild assumptions. Experiments on 19 synthetic and real-world benchmarks show QpiGNN achieves average 22% higher coverage and 50% narrower intervals than baselines, while ensuring efficiency and robustness to noise and structural shifts.

Local gauge structures play a central role in a wide range of condensed matter systems and synthetic quantum platforms, where they emerge as effective descriptions of strongly correlated phases and engineered dynamics. We introduce a gauge-invariant graph neural network (GNN) architecture for Abelian lattice gauge models, in which symmetry is enforced explicitly through local gauge-invariant inputs, such as Wilson loops, and preserved throughout message passing, eliminating redundant gauge degrees of freedom while retaining expressive power. We benchmark the approach on both $\mathbb{Z}_2$ and $\mathrm{U}(1)$ lattice gauge models, achieving accurate predictions of global observables and spatially resolved quantities despite the nonlocal correlations induced by gauge-matter coupling. We further demonstrate that the learned model serves as an efficient surrogate for semiclassical dynamics in $\mathrm{U}(1)$ quantum link models, enabling stable and scalable time evolution without repeated fermionic diagonalization, while faithfully reproducing both local dynamics and statistical correlations. These results establish gauge-invariant message passing as a compact and physically grounded framework for learning and simulating Abelian lattice gauge systems.

We present a method for finding hierarchy-aware embeddings of knowledge graphs (KGs) using graph neural networks (GNNs) enriched with a semantic loss derived from underlying ontologies. This method yields embeddings that better reflect domain knowledge. To demonstrate their utility, we predict and interpret the effects of gene deletions in the yeast Saccharomyces cerevisiae and learn box embeddings for KGs in the absence of a prediction task. We further show how box embeddings can serve as the basis for evaluating KG revisions. Our yeast KG is constructed from community databases and ontology terms. Low-dimensional box embeddings combined with GNNs are used to predict cell growth for double gene knockouts. Over 10-fold cross validation, these predictions have a mean $R^2$scoreof~0.360, significantly higher than baseline comparisons, demonstrating that high-level qualitative knowledge is informative about experimental outcomes. Incorporating semantic loss terms in the training of the models improves their predictive performance ($R^2$=0.377) by aligning embeddings with ontology structure. This shows that class hierarchies from ontologies can be exploited for quantitative prediction. We also test the trained models on triple gene knockouts, showing they generalise to data beyond those seen in training. Additionally, by identifying co-occurring relations in the yeast KG important for the cell-growth predictions, we construct hypotheses about interacting traits in yeast. A biological experiment validates one such finding, revealing an association between inositol utilisation and osmotic stress resistance, highlighting the model's potential to guide biological discovery.

Graph Neural Networks (GNNs) achieve strong performance on node classification tasks but remain difficult to interpret, particularly with respect to which input features drive their predictions. Existing global GNN explainers operate at the structural level identifying recurring subgraph motifs, but none explain model behaviour globally at the level of input node attributes. We propose GRAFT, a posthoc global explanation framework that identifies class-level feature importance profiles for GNNs. The method combines diversity-guided exemplar selection, Integrated Gradients-based attribution, and aggregation to construct a global view of feature influence for each class, which can be further expressed as concise natural language rules using a large language model with self-refinement. We evaluate GRAFT across multiple datasets, architectures, and experimental settings, demonstrating its effectiveness in capturing model-relevant features, supporting bias analysis, and enabling feature-efficient transfer learning. In addition, we introduce a structured human evaluation protocol to assess the interpretability of generated rules along dimensions such as accuracy and usefulness. Our results suggest that GRAFT provides a practical and interpretable approach for analysing feature-level behaviour in GNNs, bridging quantitative attribution with human-understandable explanations.

Traditional Simultaneous Localization and Mapping (SLAM) algorithms rely heavily on the static environment assumption, which severely limits their applicability in real-world spaces populated by moving entities, such as pedestrians. In this work, we propose DynoSLAM, a tightly-coupled Dynamic GraphSLAM architecture that integrates socially-aware Graph Neural Networks (GNNs) directly into the factor graph optimization. Unlike conventional approaches that use rigid constant-velocity heuristics or deterministic single-agent neural priors, our framework formulates pedestrian motion forecasting as a stochastic World Model. By utilizing Monte Carlo rollouts from a trained GNN, we capture the multimodal epistemic uncertainty of human interactions and embed it into the SLAM graph via a dynamic Mahalanobis distance factor. We demonstrate through extensive simulated experiments that this stochastic formulation not only maintains highly accurate retrospective tracking but also prevents the optimization failures caused by the deterministic "argmax problem". Ultimately, extracting the empirical mean and covariance matrices of future pedestrian states provides a mathematically rigorous, probabilistic safety envelope for downstream local planners, enabling anticipatory and collision-free robot navigation in densely crowded environments.

Capturing semantic consistency among nodes is crucial for effective graph representation learning. Existing approaches typically rely on $k$-nearest neighbors ($k$NN) or other node-level full search algorithms (FSA) to mine semantic relationships via exhaustive pairwise similarity computation, which suffer from high computational complexity and rigid neighbor selection, limiting scalability and introducing noisy connections. In this paper, we propose the Semantic Consistency enhanced Graph Neural Network (SCGNN), a novel plug-and-play framework that leverages granular-ball computing (GBC) to efficiently capture semantic consistency in a scalable manner. Unlike node-level FSA methods, SCGNN models group-level semantic structure by adaptively partitioning nodes into granular balls, significantly reducing computational cost while improving robustness to noise. To effectively utilize the discovered group-level semantic consistency, we design a dual enhancement strategy. Specifically, (1) a structure enhancement module constructs an anchor-based graph structure, where each anchor is a virtual node representing the group-level semantic carried by a granular ball, then injecting group-level semantic information into the graph structure; and (2) a supervision enhancement module performs label consistency checking (LCC) by combining GBC predictions with model-generated pseudo-labels, thereby producing more reliable supervision signals. SCGNN is compatible with various GNN backbones. During the forward propagation of SCGNN, the vanilla graph and the augment graph are jointly encoded, and their predictions are fused; during the backpropagation, the supervision enhancement module provides enhanced supervision signals to guide parameter updates.

Gestational Diabetes Mellitus (GDM) is a high-prevalence pregnancy complication that requires accurate early risk stratification to reduce maternal and fetal morbidity. However, real-world clinical deployment of machine learning is hindered by two coupled constraints: (i) label scarcity, where a large fraction of electronic health records (EHR) lack confirmed diagnostic labels, and (ii) data privacy, which prevents sharing patient-level data across hospitals. This paper proposes FedTGNN-SS, a privacy-preserving federated semi-supervised framework for clinical tabular EHR. Each hospital builds a local k-nearest-neighbor patient similarity graph and trains a topology-adaptive GNN encoder. To robustly exploit unlabeled records, FedTGNN-SS combines (1) prototype-guided pseudo-labeling with neighborhood agreement, (2) adaptive graph refinement that periodically updates the k-NN graph using learned embeddings, (3) clinical-aware consistency augmentation applied only to continuous variables, and (4) privacy-safe prototype sharing that exchanges only class-level centroids. Across three diabetes-related datasets (GDM: N = 3,525; Pima: N = 768; Early Stage: N = 520) under 10%-80% missing labels per silo, FedTGNN-SS achieves 56 significant wins ($p < 0.05$) against 11 federated baselines and attains strong AUROC under extreme scarcity (Pima: 0.8037 at 80% missing, Early Stage: 0.9634 at 80% missing).

Conversational Aspect-based Sentiment Quadruple Analysis (DiaASQ) needs to capture the complex interrelationships in multiple rounds of dialogues. Existing methods usually employ simple Graph Convolutional Networks (GCN), which introduce structural noise and fail to consider the temporal sequence of the dialogues, or use standard RoPE, which implicitly captures relative distances in a flat sequence but cannot clearly separate the token-level syntactic order from the utterance-level progression, and may suffer from the Distance Dilution problem. To address these issues, we propose a new framework that combines Thread-Constrained Directed Acyclic Graph (TC-DAG) and Discourse-Aware Rotary Position Embedding (D-RoPE). Specifically, TC-DAG filters out cross-thread noise based on thread constraints, maintains global connectivity through root anchoring, and incorporates the temporal sequence of the dialogues. D-RoPE aligns multi-layer semantics using dual-stream projection and multi-scale frequency signals, captures thread dependencies using tree-like distances, and alleviates the token-level Distance Dilution problem by incorporating utterance-level progressions. Experimental results on two benchmark datasets demonstrate that our framework achieves state-of-the-art performance.

Machine Learning surrogates for Computational Fluid Dynamics (CFD), particularly Graph Neural Networks (GNNs) and Transformers, have become a new important approach for accelerating physics simulations. However, we identify a critical bottleneck in the field: while architectures have advanced significantly, the common underlying training paradigms remain bound to naive assumptions, such as node-wise supervision and explicit Euler time-stepping. These legacy choices ignore the stiff dynamics and local flux continuity inherent to numerous partial differential equations resolution methods, such as Finite Element, Difference, or Volume (FEM). In this work, we propose a unified framework to bridge the gap between geometric deep learning and rigorous numerical analysis. We introduce three key innovations: (1) Multi Node Prediction, a stencil-level objective that predicts field values for a node's full local topology, enforcing spatial derivative consistency; (2) Temporal Correction, replacing unstable explicit schemes with a predictor-corrector via temporal Cross-Attention; and (3) Geometric Inductive Biases, leveraging 3D Rotary Positional Embeddings (RoPE) to robustly capture rotational symmetries in unstructured meshes. We evaluate this framework across three architectures (MeshGraphNet, Transolver, and a Transformer) on diverse physics datasets. Our approach yields consistent improvements in accuracy and stability, particularly in long-horizon rollouts, while producing latent representations that generalize to unseen subtasks such as Wall Shear Stress or Pressure prediction. Code is available at https://github.com/DonsetPG/graph-physics.

Multi-label node classification (MLNC) has recently been addressed by increasingly complex label-aware designs that explicitly model node-label interactions and inter-label dependencies.However, it remains unclear whether the advantages of these methods truly stem from their specialized designs, or simply from insufficiently optimized baselines. In this paper, we revisit MLNC from a strong-baseline perspective and investigate whether carefully tuned classic full-graph GNNs can already serve as strong solutions to this task. We systematically study several representative backbones, including GCN, SSGConv, and GCNII, and optimize them using standard yet effective techniques such as normalization, dropout, and residual connections. Experiments on five representative benchmark datasets show that our tuned baselines outperform representative specialized methods on four datasets and achieve state-of-the-art performance in multiple settings. These results indicate that careful tuning of classic backbones is a highly influential but often overlooked factor in MLNC, and highlight the need for more rigorous strong-baseline evaluation in future research on multi-label graph learning.

Spectral graph sparsification is a classical tool for reducing graph complexity while preserving Laplacian quadratic forms. In graph neural networks (GNNs), sparsification is often used to accelerate computation while maintaining predictive performance. In this work, we study a complementary representation-level question: does sparsification preserve the geometry of learned embeddings? For polynomial-filter GNNs, we prove that any $ε$-spectral sparsifier induces $O(ε)$ perturbations in polynomial graph filters, multilayer hidden representations, and their Gram matrices. These guarantees imply stability of squared pairwise distances, class means, and covariance structure in embedding space. We further establish finite-time training stability: under smoothness and boundedness assumptions, gradient descent on dense and sparsified graphs produces weight trajectories whose separation grows at most proportionally to the sparsification distortion. Empirically, effective-resistance sparsification validates the predicted perturbation chain on synthetic graphs and preserves hidden representation geometry on real datasets. In our experiments, the gram matrix and training dynamics show low divergence even under substantial sparsification, consistent with the predicted stability under spectral sparsification. Hidden Gram preservation strongly predicts neighborhood preservation and class-centroid stability across FashionMNIST, Cora, and Paul15. Together, these results show that spectral sparsification preserves not only graph operators, but also the representation geometry that supports downstream use of GNN embeddings for interpretability.

Graph Neural Networks are powerful models for learning from graph-structured data, yet their effectiveness is often limited by two critical challenges: over-squashing, where information from distant nodes is excessively compressed, and over-smoothing, where repeated propagation makes node representations indistinguishable. Both phenomena stem from the interaction between message passing and the input topology, ultimately degrading information flow and limiting the performance of GNNs. In this survey, we examine graph rewiring techniques, a class of methods designed to modify the graph topology to enhance information propagation in GNNs. We provide a comprehensive review of state-of-the-art rewiring approaches, delving into their theoretical underpinnings, practical implementations, and performance trade-offs.

Semidefinite programs (SDPs) are a powerful framework for convex optimization and for constructing strong relaxations of hard combinatorial problems. However, solving large SDPs can be computationally expensive, motivating the use of machine learning models as fast computational surrogates. Graph neural networks (GNNs) are a natural candidate in this setting due to their sparsity-awareness and ability to model variable-constraint interactions. In this work, we study what expressive power is sufficient to recover optimal SDP solutions. We first prove negative results showing that standard GNN architectures fail on recovering linear SDP solutions. We then identify a more expressive architecture that captures the key structure of SDPs and can, in particular, emulate the updates of a standard first-order solver. Empirically, on both synthetic and SdpLib benchmarks of various classes of SDPs, this more expressive architecture achieves consistently lower prediction error and objective gap than theoretically weaker baselines. Finally, using the learned high-quality predictions to warm-start the first-order solver yields practical speedups of up to 80%.

Terrestrial network limitations drive the integration of non-terrestrial networks (NTNs), notably mega-constellations comprising thousands of low Earth orbit (LEO) satellites. While these satellites act as interconnected network switches via inter-satellite links (ISLs), their massive scale creates severe bottlenecks for network management. To address this, we propose a scalable, hierarchical software-defined networking (SDN) framework. Our architecture leverages graph neural networks (GNNs) to compactly represent the constellation topology, and Koopman theory to linearize nonlinear dynamics. Specifically, a Graph Koopman Autoencoder (GKAE) forecasts spatio-temporal behavior within a linear subspace for each orbital shell. A central SDN controller then aggregates these shell-level predictions for globally coordinated control. Simulations on the Starlink constellation demonstrate that our approach achieves at least a 42.8% improvement in spatial compression and a 10.81% improvement in temporal forecasting compared to established baselines, all while utilizing a significantly smaller model footprint.

Anticipating traffic accidents is a critical yet unresolved problem for autonomous driving, hindered by the inherent complexity of modeling interactions between road users and the limited availability of diverse, large-scale datasets. To address these issues, we propose a dual-path framework. On the one hand, we employ a video synthesis pipeline that, guided by structured prompts, derives feature distributions from existing corpora and produces high-fidelity synthetic driving scenes consistent with the statistical patterns of real data. On the other hand, we design a graph neural network enriched with semantic cues, enabling dynamic reasoning over both spatial and semantic relations among participants. To validate the effectiveness of our approach, we release a new benchmark dataset containing standardized, finely annotated video sequences that cover a broad spectrum of regions, weather, and traffic conditions. Evaluations across existing datasets and our new benchmark confirm notable gains in both accuracy and anticipation lead time, highlighting the capacity of the proposed framework to mitigate current data bottlenecks and enhance the reliability of autonomous driving systems.

Graph-based text classification models typically rely on local neighborhood aggregation and overlook global community structure, despite semantic document graphs exhibiting strong class-consistent clustering. Ignoring this can blur class boundaries and lead to over-smoothing. We propose ModTGCN, a modularity-aware graph neural network for text classification that jointly optimizes cross-entropy and a modularity-based auxiliary objective to promote class-coherent document communities while preserving discriminative representations. The modularity term is computed on a document-document similarity graph derived from transformer embeddings (pretrained or fine-tuned). To improve scalability, we decouple the original heterogeneous TextGCN graph into separate document-word and word-word components, achieving 2x-10x faster training. We further study graph construction strategies, label-aware edge reweighting, and supervision choices for modularity optimization. Experiments on five benchmarks show consistent gains, with larger improvements on complex, low homophily datasets such as Ohsumed and 20NG.