Graph Neural Networks

Research on Text-Attributed Graphs (TAGs) has gained significant attention recently due to its broad applications across various real-world data scenarios, such as citation networks, e-commerce platforms, social media, and web pages. Inspired by the remarkable semantic understanding ability of Large Language Models (LLMs), there have been numerous attempts to integrate LLMs into TAGs. However, existing methods still struggle to generalize across diverse graphs and tasks, and their ability to capture transferable graph structural patterns remains limited. To address this, we introduce the GraspLLM, a framework that combines Graph structural comprehension with semantic understanding prowess of LLMs to enhance the cross-dataset and cross-task generalizability. Specifically, we represent node texts from different graphs in a unified semantic space with a frozen general embedding model, on top of which we perform motif-aware contrastive learning across multiple motif-induced adjacency matrices to extract dataset-agnostic structural information. Then, with our proposed optimal contextual subgraph, we extract the most contextually relevant subgraph for each target node and align these subgraphs to the token space of LLM via an alignment projector. Extensive experiments on TAG benchmark datasets spanning diverse domains reveal that GraspLLM consistently outperforms previous LLM-based methods for TAGs, especially in zero-shot scenarios, highlighting its strong generalizability across different datasets and tasks. Our code is available at https://github.com/Heinz217/GraspLLM.

Neural relational inference (NRI) methods discover interaction graphs from trajectories through variational reasoning on discrete potential edges. However, these methods typically rely on oversimplified, factorized graph priors. Such priors, typically nearing uniform distributions, treat edges as independent entities. This systemic misalignment does not match the real-world systems and yields diffuse and indecisive edge posteriors limiting the reliability of structural discovery. To address this, we propose \textit{Diff-prior}, a diffusion-parameterized adaptive prior used to calibrate latent graph distribution rather than generate graphs. Our core insight is to reframe prior integration as a learnable denoising-style calibration that organizes scattered, uncertain edge posteriors into a more reliable overall structure which can be trained by the diffusion model. Diff-prior learns an adaptive structure prior that performs structured calibration on the edge posteriors during inference, guiding it towards a distribution closer to the underlying structure. The diff-prior operates before structural sampling and acts as a denoising calibrator directly on the encoder edge distribution, which provides a generic training paradigm over structured variables. Experiments on standard benchmarks validated our framework, and the results indicate that Diff-prior improves the performance of structure inference and generates more decisive edge posteriors across multiple NRI-family architectures. The code is available on https://github.com/Hardy158118/Diffprior.

Few-shot tabular learning provides a cost-effective approach for real-world applications where annotation is costly and collecting sufficient samples for new tasks is difficult. Existing Traditional and LLM-based methods have demonstrated effectiveness in few-shot scenarios. However, traditional methods need additional training on unlabeled or generated data, which incur significant computational overhead. In addition, LLM-based methods that directly feed raw tabular data into LLMs raise privacy and compliance concerns. More importantly, both paradigms largely overlook the semantic relationships between features, which provide structural and semantic prior for constructing a semantic graph. Semantic graph is essential for modeling meaningful feature interactions in few-shot scenarios. In this paper, we propose TAROT, a GNN-based framework that encodes the structural and semantic prior by constructing and refining a task-adaptive semantic graph from this prior, thereby improving predictive performance in few-shot tabular learning. TAROT first encodes heterogeneous tabular data into unified node semantic representations via a Unified Semantic Tabular Node Encoder (USTNE). Then, it prompts LLMs to infer the semantic relationship between features based on the task description and feature names to construct a semantic graph. To mitigate structural noise introduced by the hallucination of LLMs, TAROT introduces Task-adaptive Semantic Graph Refinement that prunes spurious or task-unrelated edges and adds missing task-related ones, aligning the graph structure with the downstream objective. Finally, a GNN performs message passing over the refined graph to capture task-related semantic dependencies for prediction. Extensive experiments on various few-shot tabular learning benchmarks demonstrate the superior performance of TAROT, establishing it as a state-of-the-art approach in this domain.

Text-attributed graphs (TAGs) underlie real-world applications such as citation networks, social media, and e-commerce. Few-shot graph learning on TAGs is hard: with only a handful of labels per class and the rest of the graph unannotated, neither GNNs nor LLMs can learn well on their own. GNNs read topology and fail on cold nodes; LLMs read text and fail on text-ambiguous nodes. Existing LLM-GNN methods all follow the same recipe: designate one model as the golden teacher and use its outputs (e.g., features or pseudo-labels) to supervise the other. We argue this golden-teacher assumption breaks under sparse supervision: neither model is golden, and treating either as such transfers its blind spots into the student. We therefore ask: can we avoid designating either model as the golden teacher, and still perform effective graph learning? We answer with LLM-GNN Co-Teaching, a bidirectional co-teaching framework in which neither model is fixed as teacher. The GNN and LLM exchange their most confident pseudo-labels under an architecture-specific small-loss criterion, and both update every round. Supervision is then mined from the trajectory: whenever a node moves from cross-model contradiction at round t to cross-model agreement at round t+1, the LLM's two answers on the same input form a preference pair (old contradicting self < new peer-endorsed self) for DPO training. We call this Round-based Pseudo-Label Preference Optimization (RPL-PO). On six benchmarks, LLM-GNN Co-Teaching consistently outperforms GNN-as-Judge and all prior methods, with absolute 3-shot gains of 7.86% on Cora and 7.73% on ogbn-arxiv; improvements carry over to 5-shot and to zero-shot cross-dataset transfer. Error-structure analysis further shows that abandoning the golden-teacher assumption substantially improves the LLM's graph learning capability on challenging samples.

Large Language Models (LLMs) have advanced rapidly, but their limitations in structured and multi-hop reasoning underscore the need for graph-native, synergistic artificial intelligence (AI) systems. Graph-structured data underpins critical applications across social, biological, financial, transportation, web, and knowledge domains, making it essential to understand how LLMs can leverage graph computation for grounded, context-rich inference. Three complementary synergies are emerging: LLMs augmented with graph computation for retrieval and reasoning; bidirectional integration between LLMs and knowledge graphs (KGs), where LLMs support KG construction and curation while KGs enforce semantic constraints and factual consistency; and AI agents strengthened by graph algorithms for planning, decision making, and multi-step reasoning. In parallel, LLMs introduce new capabilities for graph data management and graph machine learning (ML) through natural language interfaces and hybrid LLM-graph neural network (GNN) pipelines. This tutorial synthesizes the algorithms, systems, and design principles driving these converging directions, offering data science and data mining researchers a unified perspective on integrating LLMs, graph data management, graph mining, graph ML, and agentic computation into next-generation graph-native AI systems.

The performance of modern language models depends critically on pretraining data composition. Yet existing data selection methods rely on auxiliary classifiers for document scoring or mixture optimization, adding computational overhead and dependence on labeled data. We propose WebGraphMix, a lightweight data selection framework that computes structural centrality scores over the Common Crawl host-level web graph and uses them to vary the proportion of central versus peripheral documents in the pretraining mixture. We hypothesize that central hosts expose models to reusable abstractions, while peripheral hosts encode specialized, long-tail knowledge. WebGraphMix computes centrality scores efficiently at web scale, requiring no model training, labeled data, or downstream supervision. We integrate WebGraphMix into the DataComp-LM pipeline and train models at 400M and 1B parameter scales with 8B and 28B tokens respectively, evaluating on 23 tasks ranging from factual knowledge to symbolic reasoning. Our experiments show that central and peripheral web regions encode complementary capabilities. Mixture combining both at a ratio of 1:1 achieves 41.4% on average, compared to 39.8% for uniform sampling. Combining structural scores with document-level quality classifier scores further improves performance to 43.8%. These findings demonstrate that web graph topology is a meaningful axis for pretraining data curation, capturing information that is largely orthogonal to existing content-based approaches.

Asynchronous, event-based graph neural networks (AEGNNs) have recently emerged as an efficient paradigm for processing the sparse and high-temporal-resolution data from event cameras. In this paper, we propose quantum analog AEGNNs (QA-AEGNNs), a novel framework to implement an AEGNN on a neutral-atom quantum computer. Neutral-atom quantum processors offer a programmable analog quantum computing platform based on controllable Rydberg-atom interactions. To this end, we map the streaming event data to an array of trapped neutral atoms, where each atom represents a graph node (event) and is positioned such that geometric proximity reflects the spatio-temporal neighborhood of events. The native Rydberg Hamiltonian of the quantum processor is programmed to mirror the message-passing computations of the AEGNN, with atomic qubit states serving as node feature embeddings and inter-atom interactions realizing graph edges. Furthermore, we propose a hybrid quantum-classical training scheme in which the analog Hamiltonian parameters (e.g., laser pulse amplitudes and detunings) are optimized using classical feedback to learn the quantum AEGNN model from data. Our approach leverages the continuous Hamiltonian dynamics and massive parallelism of neutral-atom quantum systems to natively execute event-based graph computations with potential accuracy improvements

Text-attributed Graphs (TAGs) incorporate textual node attributes with graph structures to describe rich relational semantics. Recent efforts to integrate Graph Neural Networks (GNNs) and Large Language Models (LLMs) have shown promise for learning on TAGs, yet achieving well-aligned representations remains challenging. Prior studies largely rely on heuristics that perform coarse-grained matching. They lack sufficient constraints and ignore distributional alignment, leading to representation drift and limited generalization. Building on Energy-based Models (EBMs), we propose an Energy-based Representation Alignment (ERAlign) framework that projects GNN-encoded graph structure and LLM-derived text embeddings in a shared latent space to achieve distribution consistency. Concretely, layer-wise alignment is quantified by a distance metric and optimized via an EBM objective. By decreasing energy values, our framework yields well-aligned representations for downstream tasks. During training, we introduce Energy Discrepancy (ED) to avoid high sampling costs associated with intractable normalization. ED also carries theoretical guarantees of higher training efficiency and reduced energy landscape distortion. Empirical evaluations on eight TAG datasets demonstrate that ERAlign obtains state-of-the-art performance across varying levels of supervision and cross-task transfer scenarios.

Learning Bayesian network (BN) structure from sparse discrete data is hard: when each instance records only a few variables, most variable pairs lack the joint observations needed for reliable scoring, and data-only methods recover little structure. Imperfect domain knowledge, expressible as a weighted directed knowledge graph (KG), is often available. KG-SoftMAP encodes such a KG as a finite-strength, confidence-weighted edge prior and maximizes a MAP objective that adds this logit-form prior to the BDeu score. With an informative but imperfect KG, KG-SoftMAP recovers partial directed structure even at observation rate rho=0.05, with directed F1 (DF1) of 0.19-0.32 across benchmarks. At higher observation rates within this sparse grid, DF1 reaches 0.44-0.66 at rho=0.20 and 0.46-0.64 at rho=0.40. Across the same three rates, KG-SoftMAP without the KG prior averages DF1 0.00, 0.19, and 0.21. Stress tests that corrupt, remove, or blur the KG signal, together with checks on LLM-extracted graphs beyond canonical benchmarks, show that recovery rises and falls with KG quality. On three real sparse educational datasets without ground-truth DAGs, we evaluate prediction, calibration, and KG-consistency. On Short Answer Feedback (SAF), KG-SoftMAP+VE reaches Fail-class F1 0.75 versus 0.78 for logistic regression while also providing an inspectable concept graph, calibrated Fail probabilities, and posterior queries from partially observed concept evidence. The remaining datasets sharpen the operating picture: weak heuristic KG signal leaves prediction unchanged, while an independent expert ontology moves the learned graph toward expert relatedness.

The Gromov--Wasserstein (GW) distance provides a framework for comparing metric measure spaces, regardless of their underlying structure or geometry. For network-based data, it enables direct comparisons of graphs with different numbers of nodes, without requiring an embedding or other abstraction. Furthermore, through a variant of GW known as fused Gromov--Wasserstein (fGW), it is also possible to incorporate node features in addition to graph structure. In this work, we implement $k$-nearest neighbors ($k$-NN) classification using the GW and fGW distances. We prove the universal consistency of the GW-$k$-NN classifier on the space of equivalence classes of metric measure spaces with finite support and uniform probability measure. By viewing graphs as finitely supported metric measure spaces equipped with the pairwise distance metric and a uniform probability measure on the nodes, we obtain universal consistency of GW-$k$-NN for the space of graphs. Likewise for fGW-$k$-NN, we prove universal consistency on the space of weak isomorphism classes of structured objects consisting of metric measure spaces with finite support and uniform probability measure and feature maps into Euclidean space, thus establishing universal consistency on the space of node-attributed graphs. Our numerical experiments show that GW-$k$-NN and fGW-$k$-NN consistently perform well across multiple graph datasets, suggesting that metric classifiers such as $k$-NN work well in the GW framework.

Graph Contrastive Learning (GCL), which trains graph encoders by maximizing similarity between positive samples and minimizing it between negative ones, has emerged as a mainstream graph pre-training paradigm. It is widely recognized that positive samples are essential in GCLs. Ideally, maximizing the similarity of positive samples enables graph encoders to capture intrinsic semantic and patterns of graph data. However, we discover an interesting phenomenon: GCLs can achieve competitive performance even without positive samples. This motivates us to revisit the fundamental mechanism of positive samples in GCLs. From the perspective of Dirichlet energy, we theoretically finds that message passing, a key mechanism in graph encoders, trivializes the maximization of positive samples, preventing GCLs from effectively learning from positive samples. To address this, we propose SPGCL to mitigate the trivialization caused by message passing and restore the learning efficacy of positive samples. Specifically, we find that high Dirichlet energy features help positive samples provide effective learning signals while low Dirichlet energy features contribute little to positive learning signal but is useful for positive sampling. Based on this, SPGCL propagates only high Dirichlet energy features and uses low energy features to construct a probability matrix for reliable positive sampling. Extensive experiments demonstrate the effectiveness of SPGCL.

We examine whether graph neural network (GNN) design rules generalize across benchmark families by studying aggregator selection (sum, mean, max) on 24 node-classification datasets spanning citation, heterophilic, LINKX Facebook-100, co-purchase, and co-authorship graphs. Edge homophily is only weakly predictive of the GIN-Sum versus GIN-Mean performance gap. Label informativeness predicts this gap well on legacy benchmarks but degrades substantially when Facebook-100 graphs are included. In these dense friendship networks, near-zero label informativeness coexists with a strong preference for sum aggregation, producing gains of 7-10% and up to 13% under extended training. Stochastic block model ablations, including degree-corrected variants matching Facebook-100 degree scales, fail to reproduce this behavior, indicating that mean degree alone does not explain the effect. Among several label-independent graph statistics, the spectral gap uniquely distinguishes these graphs from other low-informativeness datasets, with the effect localized to one-hop neighborhoods and replicated across architectures. We further identify training regimes that interact with aggregator choice and show that PNA can underperform the best single-aggregator GIN on standard citation benchmarks. Our results suggest that benchmark composition, rather than numerical insufficiency, determines whether design rules appear to generalize, and that the Facebook-100 regime provides a concrete target for future adaptive aggregation methods.

Autonomous improvement loops are hard to trust because the improvement process is usually external scaffolding bolted onto the agent: failures go unlogged, diagnoses cannot be replayed, and promote-or-discard decisions land in a side database rather than the agent's own history. We show that an event-sourced agent runtime removes that friction and turns controlled improvement into a first-class workflow. When the agent's state is a deterministic projection of an append-only event log, failures are recorded, a run replays exactly from its log, candidate patches scope to typed pipeline seams, gates are auditable, and every promotion or discard is itself an event. We demonstrate this with Regimes, a loop on the ActiveGraph runtime that diagnoses failed evaluations, proposes a repair at a pipeline point, and promotes it only after static checks, sandbox execution, in-sample evaluation, and held-out validation. The loop is target-agnostic: the same control flow runs against different tasks through a common interface. On LongMemEval-S the dominant failure is not retrieval but reconciliation: the evidence is already in the assembled context, yet the reader answers incorrectly. Across five seeded held-out splits, Regimes discovers reader-prompt repairs that improve final held-out accuracy by +0.05 to +0.10 in four splits and +0.01 in one over-promotion split; two splits are individually significant (seed 5 unadjusted for its sequential promotion structure), and the pooled count is descriptive only, since the splits share one 500-question pool. The durable contributions are ActiveGraph as an auditable substrate that makes controlled improvement loops tractable, the held-out-gated loop it supports, the failure-regime taxonomy routing each failure to a pipeline location (whose marginal value over an unrouted baseline is the primary open question), and the prompt-as-discovery-probe hypothesis.

Local search is a well-known heuristic method used in optimization. In this thesis, we explore its capabilities on the vertex coloring problem, an $NP$-hard problem with relevance in both theoretical analysis and practical application. To recognize limitations in the applicability of local search of the vertex coloring problem, we analyze local search landscapes on differently-structured bipartite graphs. We identify structures that ensure only global optima can exist as well as ones that enable the existence of non-global local optima, showing that on general bipartite graphs, it is possible for local search to return arbitrarily bad results. Further, we analyze the capabilities of local search on graphs where a local optimum can be found. To do so, we introduce a gray-box local search mutation operator that removes less frequent colors with higher probability and prove that it finds an optimal coloring on complete bipartite graphs in an expected run time of $Θ(n \log n)$. This is a drastic improvement to the exponential tun time of the black-box Random Local Search, showing that gray-box mutation operators can improve the run time of local search.

Modeling interacting dynamical systems requires capturing spatial interactions alongside long-range temporal dependencies. Graph neural networks (GNNs) provide a natural representation but typically rely on autoregressive rollouts and treat spatial and temporal dynamics separately, leading to error accumulation over long horizons. Existing approaches also focus on local interactions and short temporal contexts, limiting their ability to capture multi-hop dependencies and global structure. We introduce the Graph Mamba Operator (GraMO), a latent-space simulator that integrates state-space models with graph-based interaction learning. In contrast to prior work that sequences nodes or applies spatial and temporal updates in separate stages, GraMO couples graph-based interactions and temporal state updates within a single recurrence. The update is linear in the latent state, with input-dependent coefficients that adapt across regimes. We evaluate GraMO on N-body systems, motion capture, and robotics datasets, achieving the lowest error across benchmarks and the largest gains in long-horizon prediction.

Local Hyper-Flow Diffusion (HFD) gives an edge-size-independent Cheeger-type guarantee for seeded clustering in general submodular hypergraphs, but existing HFD solvers do not keep intermediate computation local at every iteration. We introduce Thresholded Local HFD (TL-HFD), a first-order method that maintains an active region around the seeds, performs projected subgradient updates on that region and its immediate boundary, and expands via thresholded (top-k) boundary activation. We prove that the local update is exact: the degree-preconditioned projected subgradient step restricted to the active region and its boundary coincides with the unrestricted global update. We establish finite-time dual suboptimality for both exact and thresholded updates, treating the latter as inexact projected subgradient steps with explicit skipped-boundary error. We further derive an additive activated-volume bound controlled by realized local subgradient norms and the minimum boundary-push among newly activated vertices, and translate approximate dual optimality with localized support into a robust sweep-cut guarantee for early-stopped iterates. For general submodular cut-costs, each iteration is local in the scanned region and oracle-sensitive in the hyperedge primitive. Empirically, TL-HFD often matches or improves over HFD while activating less volume, with the largest gains on noisy instances where diffusion tends to absorb non-target vertices.

During the training of large Transformer models, attention masks regulate the scope and direction of information flow across a sequence. Numerous mask variants exist, and operators such as FlexAttention already support arbitrary attention masks. Nevertheless, a systematic formal analysis of the information-flow structure induced by arbitrary masks has been missing. This paper develops a complete theoretical framework. We prove that, with sufficient depth, the information flow of a multi-layer Transformer converges to a Hasse diagram -- a directed acyclic graph representing a partial order. Building on this, we recast the design of parallel training tasks as the problem of finding a minimal common supergraph of Hasse diagrams, and we establish a criterion for the minimal common supergraph. This yields a constructive method to derive attention masks directly from a family of tasks. Applying the framework, we design two novel masks: a block-generation attention mask that ensures training-inference consistency (Block Two-Stream Attention), and a fully supervised bidirectional attention mask (Butterfly Attention). These results demonstrate the framework's capacity to discover new structures.

This paper presents a unified system designed to support precision agriculture by integrating advanced weather prediction, crop recommendation, and a question-answering tool for farmers. We propose two deep learning models -- a Transformer-based Graph Neural Network and a Spatio-Temporal Graph Convolutional Network (STGCN) -- to forecast weather conditions for the next 30 days using data from 1,359 locations in Nepal. The STGCN outperforms the Transformer-based model in accuracy (MSE ~0.011 vs. 0.013), effectively modeling both spatial and temporal dependencies in climate data. These predictions are combined with static soil properties such as pH, moisture, and organic content to generate localized crop recommendations through a scoring algorithm that matches each crop's optimal growing conditions. Additionally, we develop a Retrieval-Augmented Generation (RAG) chatbot that leverages domain-specific agricultural documents to answer farmers' questions in natural language. The entire system is deployed via a mobile application, offering real-time suggestions and conversational support. User feedback confirms the system's usability and relevance, especially in rural settings where personalized farming guidance is limited. Overall, our approach demonstrates how combining machine learning models with local agricultural data can empower farmers with actionable insights, promoting more informed decisions, better crop yields, and increased resilience to climate variability.

Relational deep learning (RDL) converts relational databases (RDBs) into heterogeneous graphs, but graphs derived directly from database schemas are often not well suited for how graph neural networks (GNNs) perform relational reasoning. We study what makes a relational graph suitable for deep learning and show that schema-derived graphs suffer from two systematic failures: information overload and semantic fragmentation. Our empirical analysis reveals that the desired graph is not the raw schema, but a result of controlled structural adaptation. Performance depends on balancing two operations: mitigating information overload via filtering, and repairing semantic fragmentation via injection. Specifically, filtering serves as a bias-variance knob with non-monotonic effects, while injection improves performance only when it explicitly restores the relational dependencies missing from the original schema. Based on these findings, we develop an end-to-end structural optimizer that applies both operations to adapt relational graphs automatically. Across 26 tasks spanning classification, regression, and recommendation, the optimized graphs consistently improve accuracy while often reducing inference cost.

While confidence calibration is essential for trustworthy decision-making in safety-critical applications, the robustness of calibrated GNNs to adversarial structural perturbations remains largely unexplored. However, studying calibration attacks on graphs presents unique technical challenges: (1) the discrete nature of graph structures complicates gradient-based optimization, (2) existing underconfidence objectives fail to drive predictions toward uniform distributions, and (3) GNNs are highly sensitive to edge perturbations, often causing unintended label changes that violate attack constraints. To address these challenges, we propose a \textbf{Unified Graph Calibration Attack (UGCA)} framework designed for \textbf{worst-case (white-box) analysis} of GNN calibration robustness. UGCA introduces a KL-divergence loss to encourage uniform predictive distributions, a reranking mechanism to reduce label flipping, a hybrid loss to recover labels when violations occur, and beam search to explore a broader adversarial search space. We further provide theoretical insights linking model generalization, dataset complexity, and calibration vulnerability, showing that models with higher accuracy or trained on datasets with more classes are more susceptible under this threat model. Extensive experiments demonstrate that UGCA substantially increases Expected Calibration Error while preserving classification accuracy. Our code is publicly available at https://github.com/CaptainCuong/Graph-Calibration-Attack.git.

Network dynamics - including spreading, influence maximisation, and epidemic modelling - remain largely confined to the transductive paradigm, where models are trained on a single network and cannot be reused on unseen graphs without retraining. We argue that inductive cross-network generalisation is a necessary prerequisite for Graph Foundation Models (GFMs) in this domain and propose four design properties towards this goal. As a proof of concept, ts-net (TopSpreadersNetwork), trained solely on synthetic multilayer networks (MLNs), demonstrates zero-shot generalisation to real-world MLNs of varying size and layer count, outperforming classical heuristics and transductive baselines on three of four metrics. Based on ts-net's performance, we further outline five open challenges towards building GFMs for network dynamics: scale, many-layer generalisation, self-supervised pretraining, cross-task transfer, and node-attribute integration.

This paper investigates a novel concept of time series geolocalization, where the goal is to infer the geographic origin of each raw time series. Successful geolocalization can provide spatial context to time series, enabling downstream location-aware applications. We formalize the problem, adapt core ideas from image geolocalization to establish strong baselines, and propose GeoGNN, a two-tower architecture. During training, GeoGNN's spatial tower learns embeddings of geographic cell candidates by leveraging the geographic adjacency graph, while the temporal tower extracts informative representations from time series. During inference, each temporal representation is matched against candidate geographic embeddings using dot-product similarity, combined with an auxiliary classification head, to predict the time series' associated geographic origin. Experiments on large-scale, countrywide electricity-consumption datasets demonstrate that GeoGNN achieves the best performance across datasets and enhances both fine- and coarse-grained geolocalization accuracy by ~27% on average.

Automated stuttering detection (ASD) systems struggle with paediatric speech due to high acoustic variability in developing voices and the subtle distinction between pathological stuttering and typical developmental disfluencies. We introduce Paediatric-HGNN, a framework using a Context-aware Part-whole Interaction Network (CaPIN) tailored for paediatric data. Instead of conventional 1D signal modelling, our approach builds a heterogeneous graph capturing hierarchical relationships between lexical units (word nodes) and fine-grained acoustic segments (frame nodes). Trained on curated paediatric corpora (UCLASS and FluencyBank), Paediatric-HGNN achieves 82.4% weighted accuracy and a Typical Disfluency F1-score of 0.386. Modelling hierarchical lexical-acoustic interactions captures developmental "searching" behaviour, offering a more robust and interpretable tool for early clinical intervention.

We study causal discovery from observational data when some variables are hidden and the data-generating process follows a location-scale noise model (LSNM). Existing methods that handle hidden confounders typically assume additive noise, but in practice, causes often modulate not just the mean but also the variance of their effects. We prove that acyclic directed mixed graphs (ADMGs) satisfying a bow-free condition are identifiable under LSNM with hidden variables, establishing the first identifiability result for causally insufficient models beyond noise additivity. We further provide sufficient conditions for identifying causal direction even when the bow-free assumption is violated. Our two-stage algorithm, LSNM-UV, is sound and complete, and experiments demonstrate improved performance over additive baselines on heteroscedastic data.

Subgraph counting is a fundamental problem in graph analysis. Motivated by practical scenarios where graph analytics are performed on subgraphs induced by selected vertices -- rather than on the entire graph -- and by growing privacy concerns, we initiate the study of differentially private range subgraph counting (DPRSC). The goal is to privately count occurrences of a fixed pattern graph within induced subgraphs defined by multi-dimensional attribute ranges. Unlike classical point counting, subgraph counting is inherently nonlinear and exhibits high sensitivity: a single edge modification can affect many subgraph occurrences. We present the first efficient algorithms for DPRSC with small additive error. Our approach introduces a subgraph projection that reduces DPRSC to weighted orthogonal range counting, enabling the use of range trees and local sensitivity estimation to achieve accurate private query answering. We complement our algorithms with matching lower bounds, obtained by reducing reconstruction attacks to DPRSC and leveraging discrepancy theory. In particular, we show that any differentially private algorithm for DPRSC must incur additive error exponential in the dimension. Empirical evaluations demonstrate that our algorithms significantly outperform baseline methods in accuracy and runtime while maintaining strong privacy guarantees.

Gray-box optimization is an approach for making some problem-specific information available to the algorithm while still relying on fitness information as the main guide to an optimum. This approach was shown to be beneficial in various combinatorial optimization tasks and neatly captures the continuum between fully black-box algorithms and tailored algorithms. In this work, we discuss different flavors of gray-box algorithms. We show that RLS can find a proper $2$-coloring in a bipartite graph starting from a random $2$-coloring, in an expected time of $\mathcal{O}(n \log n)$. In contrast, when starting from a proper $n$-coloring, the (1+1) EA cannot find such a coloring except when offered additional guiding on plateaus of the search space. Finally, we show the run time for this setting can be much improved by using gray-box operators.

Graph neural networks (GNNs) are widely deployed on relational data, yet they can leak sensitive or proprietary information about the training graph adjacency, e.g., social ties, transactions, and interactions. This work studies graph reconstruction attacks (GRA), a form of model inversion that reconstructs the training adjacency from a trained GNN, given different levels of attacker-side information. We first provide a systematic characterization of when and why adjacency becomes recoverable through features, labels, embeddings, and predictions, with leakage modulated by graph homophily, heterophily, and the model's inductive bias. Motivated by these findings, we view GNN inference through a Markov chain approximation lens, treating the layered forward computation as a chain of topology-dependent representations. Building on this view, we develop complementary attack and defense methods. On the attack side, we propose MC-GRA (+), which reconstructs the adjacency by optimizing a surrogate adjacency whose GNN-induced representations align with those of the target model at each layer. On the defense side, we propose MC-GPB (+), which suppresses adjacency-dependent information throughout the representation chain while aiming to preserve classification accuracy under a privacy-utility trade-off. Experiments across homophilic/heterophilic graph benchmarks and GNNs show that our attacks improve reconstruction fidelity over prior methods, while our defenses reduce reconstruction success with only minor accuracy loss.

Node classification in graph neural networks (GNNs) has been widely applied in various fields of graph analysis. GNNs achieve high-accuracy node classification in homophilous graphs, where nodes with the same class label tend to be connected. However, their performance remains limited in heterophilous graphs, where nodes with different class labels are more likely to be connected. In particular, current GNNs derived from graph convolutional networks cannot capture higher-order class label connectivity, which is frequently observed in real-world heterophilous graphs. To address this issue, we propose a novel classifier, Label Context Classifier (LCC), designed to capture higher-order class label connectivity in directed graphs. LCC estimates the class label of a target node by leveraging label context embeddings that are generated through four distinct types of walks. In addition, our approach allows the integration of LCC and any GNN by adaptively learning their importance. Experimental results demonstrate that GNNs integrated with LCC outperform SOTA methods and the label context embeddings improve the node classification performance in heterophilous directed graphs.

We analyze the two combinatorial problems of Dominating Set and Vertex Coloring regarding what kind of local optima are present for various instances. For a variety of graph classes each, we determine whether the induced landscapes are unimodal, plateau-unimodal (all optima are just one plateau), equimodal (all local optima are global) or truly multimodal. We do this for two different neighborhood operators, one based on making only a single change and one also allowing swaps (interchanging two parts of the solution).

Progress in AI-driven crystal materials science has so far been carried by narrow architectures purpose-built for individual tasks -- graph neural networks for property prediction, diffusion and flow-matching models for crystal generation -- each excelling within its niche yet unable to act as a shared backbone across the full spectrum of materials problems. Generative large language models offer a fundamentally different paradigm, in which structural representation, quantitative prediction, and structure-activity reasoning can be unified within one model, but the materials community has yet to see this paradigm realized at a level competitive with established narrow specialists. Here we present MatMind, a generative foundation model purpose-built for crystal materials science under this paradigm, developed through the coordinated activation of structure-activity knowledge and physics-informed feedback within a progressive training framework -- combining structure-activity knowledge injection, a dual-head architecture that jointly trains language reasoning and numerical regression in a shared representation space, and multi-objective physics-informed reinforcement learning over stability, novelty, and structural diversity. Across three task families, MatMind attains the lowest mean absolute error on energy above hull, bulk modulus, and band gap -- surpassing graph neural network predictors purpose-built for these tasks -- reaches an S.U.N. rate of 65.3% on unconditional crystal generation, and achieves a comparable multiplicative improvement on magnetization-density-conditioned generation, where only 21 positive samples exist within over 600000 training entries. By matching or surpassing narrow specialists on their own ground while operating within a single unified model, MatMind shows that the LLM-based paradigm can serve as a viable backbone for crystal materials science going forward.

Background: Prediction of essential genes (proteins), is a basic and challenging problem but at the same time very costly and time-consuming in wet-lab experiments. Predicting essential genes, only based on computational methods (to introduce wet-lab candidates) using centrality measures are not accurate and result in large number of false positives; therefore, more complex models such as deep learning and also integration of biological information are used in recent research to identify essential genes. Methods: In this work we focus on graph isomorphism networks, in order to embed proteins as a node in PPI network to conserve topological features of PPI network, and also integrate biological data such as gene expression data, gene orthology information and gene subcellular localization information, and introduced a deep architecture for predicting essential genes. Graph isomorphism network architecture is modified in this work for embedding node information. Results: Our experiments proved that the proposed method outperforms baseline centrality-based methods and also machine learning based methods such as Node2Vec, MLP, and also graph attention networks (GAT). Conclusion: In this paper we observed that using graph isomorphism networks that integrate biological data (as node attributes) and preserve network topology can significantly improve the essential gene prediction accuracy. In simpler organisms such as E. coli and D. melanogaster, methods such as multi-layer perceptron using Node2Vec embedding also performs very good, but in H. sapiens the introduced architecture significantly outperforms deep learning and other graph neural network solutions. Keywords: Essential gene prediction, graph neural network, graph isomorphism network, PPI network, node embedding

Open-vocabulary audio-visual event localization (OV-AVEL) jointly models audio-visual cues to recognize and temporally localize events, including categories unseen during training. Existing methods primarily learn joint audio-visual representations in Euclidean space, but still face two significant challenges. First, the lack of supervision signals for unseen categories makes it difficult to maintain audio-visual consistency across multiple temporal scales. Second, the lack of hierarchical constraints between segment- and video-level semantics prevents the model from establishing semantic consistency across different levels. To address these challenges, we propose a hierarchical semantic constrained heterogeneous graph (HSCHG) for audio-visual event localization framework. We first construct a heterogeneous hierarchical graph in Euclidean space, which includes audio and visual segment nodes and their corresponding video-level nodes. We use multi-directional temporal edges to capture complete temporal information within each modality. Simultaneously, we employ a dual-threshold filtering gated fusion strategy, introducing cross-modal information only when the alignment confidence is high. Furthermore, we introduce bidirectional semantic constraints between segment- and video-level representations to achieve semantic consistency across different levels. Based on this, we map the multi-level audio-visual representations and text prototypes uniformly into hyperbolic space. We use a hierarchical entailment regularization loss to characterize the hierarchical relationships between videos and segments. Extensive experimental results show that our method outperforms existing methods on the OV-AVEL benchmark. Ablation studies further validate the effectiveness of our method.

Deep research agents have attracted increasing attention for their ability to collect large-scale online information to acquire target knowledge, with recent efforts shifting from purely text-based information seeking to multimodal settings. However, existing agentic workflows are largely aligned with evidence accumulation models, which linearly aggregate evidence and lack principled mechanisms for handling contradictory information across heterogeneous modalities. Towards this end, we propose Struct-Searcher, a structural agentic workflow grounded in belief revision theory that explicitly maintains an evolving multimodal structural graph throughout the reasoning process, enabling effective conflict-aware multimodal deep information seeking. Extensive experiments across multiple benchmark datasets and backbone models demonstrate that Struct-Searcher is (1) plug-and-play and model-agnostic, yielding an average relative accuracy improvement of 17.2% on BrowseComp-VL across five different backbones. (2) top-performing, consistently outperforming state-of-the-art vision-language models (VLMs) and deep research agents, with relative accuracy improvements of 3.7% on MM-BrowseComp, 1.5% on HLE-VL, and 0.7% on BrowseComp-VL over the second-best competing approach.

Modern image-analysis pipelines often convert images into structured semantic variables, such as facial attributes, object concepts, and scene descriptors. Learning directed dependencies among these variables can produce interpretable visual semantic graphs, but continuous directed acyclic graph learning is limited by the cost of enforcing acyclicity. We present polyDAG, a polynomial acyclicity framework for efficient continuous causal discovery in visual semantic graphs. polyDAG replaces the matrix-exponential acyclicity constraint with a finite polynomial trace constraint and proves that the new constraint is zero exactly for acyclic graphs. We further derive a geometric-series implementation that avoids the explicit summation loop while preserving the same acyclicity condition. Experiments on synthetic Erdos-Renyi graphs and CelebA facial visual attributes show that polyDAG improves efficiency and structure recovery. Averaged over the revised synthetic protocol with d in {100, 200, 500}, polyDAG reduces mean structural Hamming distance from 318.4 to 285.4 and improves mean F1 score from 0.725 to 0.756. At 100 nodes, the geometric variant runs in 3.44 seconds compared with 5.16 seconds for the exponential baseline, corresponding to a 33.4 percent speedup. Code and data are publicly available at https://github.com/wenhaoz-fengcai/polyDAG.

Current evaluation practices in relational learning rely heavily on flat leaderboards that average performance across heterogeneous datasets, implicitly assuming a uniform underlying structure. We show that this assumption introduces systematic bias: it obscures geometry-dependent performance variations and can lead to misleading conclusions about model generalization. In this work, we identify intrinsic geometry as a key latent factor governing model effectiveness. We demonstrate that conventional aggregated metrics mask critical performance trade-offs that only become visible when datasets are stratified by their geometric properties. To address this issue, we introduce a curvature-stratified evaluation framework that partitions datasets into positive, negative, and near-zero curvature regimes. Our benchmark evaluates 18 representative models including Graph Convolutional Networks (GCNs), Graph Foundation Models (GFMs), and tabular learning methods across 14 datasets. We find that model rankings are highly stable within each curvature regime but shift significantly across regimes, indicating that performance is fundamentally geometry-dependent rather than universally transferable. Notably, we identify regimes where GFMs offer diminishing returns compared to geometry-aligned GNNs. Based on these findings, we propose a geometry-aware evaluation protocol that yields more reliable and interpretable comparisons than standard aggregated benchmarks. We release all code, curvature-stratified dataset splits, and evaluation tools to support reproducible and rigorous assessment of future relational learning methods. Code and datasets are provided in our project homepage: https://sirbabbage.github.io/CurvBench_HOME/.

Subgraph detection seeks to identify whether and where instances of query patterns occur within a larger graph. This problem is fundamental across scientific domains and is closely related to subgraph isomorphism, which is NP-complete, limiting combinatorial approaches to small patterns or moderately sized graphs. We introduce GraphDETR, a deep learning framework that formulates subgraph detection as a set prediction problem, analogous to DETR in object detection. GraphDETR encodes the target graph with a graph neural network, and employs a fixed set of learnable query vectors, decoded via a transformer decoder, to predict all pattern occurrences jointly in a single forward pass. This is enabled by training the model end-to-end with bipartite matching. Unlike traditional combinatorial methods that only solve exact structural matching, GraphDETR naturally extends to approximate matching, enabling detection beyond exact pattern correspondence. Empirically, we show that GraphDETR can detect diverse patterns, such as molecular structures, cycles, cliques, and fuzzy patterns of up to 50 nodes, in target graphs with up to 1000 nodes. We further evaluate on molecular functional group detection over the ChEMBL dataset, where GraphDETR predicts the complete set of functional groups per molecule, achieving a strong performance of $\text{AP}_{100} = 91.2$.

The paradigm of global weather forecasting is rapidly shifting with the emergence of Machine Learning Weather Prediction models (MLWP). While these data-driven architectures demonstrate remarkable global skill, regional benchmarks in the Global South remain scarce, leaving their efficacy in complex, highly convective environments largely unverified. This study evaluates the performance of GraphCast operational against the deterministic ECMWF IFS HRES as baseline across four distinct Brazilian climatic sub-regions. Utilizing a scalable, cloud-native pipeline and the WeatherBench-X framework for benchmarking weather models, we assess selected tropospheric variables ($T_{850}$, $Q_{850}$, $Z_{500}$) over four selected seasonal windows, employing the operational IFS analysis as the ground truth to calculate the statistical metrics for both models. Results reveal a regime-dependent skill profile. During the austral winter, GraphCast underperforms in the medium range (lead days 2-7) for $Z_{500}$ when resolving fast-propagating baroclinic systems over southern Brazil, but regains an advantage in the extended range, where its inherent smoothing of chaotic small-scale variability becomes beneficial under deterministic skill metrics. Conversely, during the austral summer wet season, GraphCast accurately captures large-scale moisture transport while intrinsically dampening the high-frequency convective variability that degrades deterministic NWP temperature forecasts. These findings establish a baseline for Brazil and define the specific physical boundaries that will guide future ``tropicalization'' efforts, aiming to optimize these foundational AI models for regional resilience.

Probabilistic inference over spatially embedded variables requires beliefs that respect $SE(3)$ symmetry, yet existing equivariant networks produce only scalars and vectors -- not the rank-2 precision tensors needed for anisotropic uncertainty, and single-component messages collapse multi-modal energy landscapes to physically meaningless averages. We introduce Equivariant Neural Belief Propagation (ENBP), a factor-graph framework whose messages are equivariant Gaussian mixture models with sufficient statistics that transform exactly under $SE(3)$. Rank-2 precision matrices are synthesised via equivariant outer products, ingested through differentiable spectral decomposition, and kept tractable by a greedy KL-based mixture reduction that provably commutes with $SE(3)$. On GEOM-QM9 and GEOM-Drugs, ENBP achieves 98.9% conformational coverage at 0.090 $\mathring{A}$ error with sub-second latency -- over $100\times$ faster than diffusion baselines at higher accuracy. On multi-body robotic inference, vanilla loopy BP diverges at 15+ agents while ENBP converges with near-zero collision rates and machine-precision equivariance error (${\sim}10^{-7}$ vs.\ $10^{-1}$ for augmented baselines).

Whilst the vulnerability of graph neural networks (GNNs) to adversarial attacks poses a critical threat to graph representation learning, the understanding of the robust generalization behavior remains a fundamental challenge in the adversarial setting. Recently, PAC-Bayesian margin-based generalization analysis substantially advances this line of research by providing a flexible and data-dependent analytical framework. However, existing robust analyses often rely on isotropic Gaussian posteriors and control weight perturbations in the full parameter space, which limits the ability to capture heterogeneous parameter sensitivity yet hinges on hidden-width-dependent complexity terms, resulting in not-tight-enough generalization bounds. In this paper, we extend a recently proposed sensitivity-aware PAC-Bayesian framework from deep neural networks to message passing GNNs (MPGNNs) and derive a tighter robust generalization bound in the adversarial setting. Specifically, we first quantify how sensitive the perturbations across different parameter blocks are to the network outputs by deriving the output Jacobians with respect to the weight parameters. Exploiting the fact that these Jacobian matrices have rank at most $K$ in $K$-class graph classification, we then construct Jacobian-aligned sensitivity matrices and use anisotropic Gaussian posteriors with optimized covariances to upper bound the KL divergence in a tight way. Notably, by refining the spectral-norm dependence on the learned weights and reducing the leading dimension factor from hidden-width-dependent terms to the number of classes $K$, our analysis yields much tighter robust generalization guarantees for MPGNNs, thereby guiding their designs to enhance adversarial robustness.

Circuit discovery methods identify subgraphs that explain specific model behaviors, and structural differences between discovered circuits are commonly interpreted as evidence of distinct mechanisms. We test this assumption by varying input statistics while holding the task fixed, and show that the resulting structural differences exhibit apparent specialization but do not correspond to functional differences, a pattern we term phantom specialization. Using Literal Sequence Copying across four token-frequency bands plus a control condition in five Pythia models (70M-1.4B), we extract 75 circuits and find that structurally distinct circuits implement the same computation: band-specific edges transfer broadly across bands, a core shared across most bands recovers at least 99% of circuit performance, and causal interchange interventions confirm that internal representations are interchangeable across frequency bands. Repeated extractions within the same frequency band further suggest that discovery algorithms sample from an equivalence class of valid subgraphs rather than recovering a unique mechanism. Standard evaluation practice obscures this pattern: source-level evaluation inflates apparent faithfulness, while edge-level evaluation reveals the many-to-one mapping from structure to function. Our results show that structural differences between circuits are not sufficient evidence for distinct mechanisms, and that exposing this requires edge-level evaluation and cross-condition transfer tests.

Huntington's disease (HD) is a progressive brain disorder that gradually affects movement, cognitive function, and behavior. Identifying the stage of the disease accurately and consistently is important for understanding its course, grouping patients, personalized care, and discovering treatment. Existing clinical staging frameworks rely primarily on predefined clinical measurement thresholds and clinical expert decisions, yet these discrete cut-offs may obscure meaningful intra-stage variability and remain vulnerable to inter-rater differences, especially in motor and functional assessments. To address these limitations, we developed an unsupervised machine learning framework based on dynamic graph representation learning to capture temporal relationships within and across patients from longitudinal clinical measurements. Using the learned representations, we applied K-means++ clustering to identify well-separated groups. We then iteratively increased the number of clusters (k), using stability analysis to assess robustness and reveal additional meaningful clusters beyond the initial optimal solution. We applied the framework to 302 individuals from the Enroll-HD cohort (1,477 visits, 44 clinical variables per visit; 80% manifest participants), enabling data-driven discovery of HD stages reflecting natural clinical progression. Despite the limited cohort size, the proposed framework achieved robust clustering performance using a four-dimensional latent space, identifying four meaningful and statistically distinct disease stages through clustering stability analysis. Each stage corresponded to well-defined clinical measurement boundaries, with minimal overlap compared to previously established clinical staging methods.

Despite recent progress, LLM agents still struggle with reasoning over long interaction histories. While current memory-augmented agents rely on a static retrieve-then-reason paradigm, this rigid pipeline design prevents them from dynamically adapting memory access to intermediate evidence discovered during inference. To bridge this gap, we propose MRAgent, a framework that combines an associative memory graph with an active reconstruction mechanism. We represent memory as a Cue-Tag-Content graph, where associative tags serve as semantic bridges connecting fine-grained cues to memory contents. Operating on this structure, our active reconstruction mechanism integrates LLM reasoning directly into memory access, allowing the agent to iteratively explore and prune retrieval paths based on accumulated evidence. This ensures that memory retrieval is dynamically adapted to the reasoning context while avoiding combinatorial explosion caused by unconstrained expansion. Experiments on the LoCoMo benchmark and LongMemEval benchmark demonstrate significant improvements over strong baselines (up to 23%), while substantially reducing token and runtime cost, highlighting the effectiveness of active and associative reconstruction for long-horizon memory reasoning.

Existing learning-based detectors for Solidity smart-contracts reduce vulnerability detection to syntactic pattern matching within single functions, yet many of the most consequential exploits (The DAO, Cream Finance) exist not in any individual function but in the relationship between functions and in the combination of conditions that made the attack feasible. Thus, we propose AttackPathGNN, a graph neural network (GNN) that reframes detection as reasoning over explicit attack paths. Two architectural choices distinguish it from prior GNN-based detectors: (1)a State Interference Graph that links every pair of functions sharing mutable storage through typed, weighted edges and through directed reentrancy-path edges defined by an explicit five-condition predicate; (2)conjunction pooling, a differentiable AND-aggregator over eight named exploit preconditions whose log-sigmoid form causes the per-function exploit score to collapse whenever any single mitigation (a reentrancy guard, an access-control modifier or SafeMath) is in place. Across five independent training runs, AttackPathGNN attains 92.3+/-0.2% F1 on the SmartBugs Wild held-out test partition (4.3+/-0.3% false-negative rate, 90.8+/-2.5% detection rate on the independently human-labelled SmartBugs Curated benchmark), recovering 6/10 DASP10 categories at 100% on every seed and Reentrancy at 98.7+/-1.8%. Each prediction is emitted with a structured remediation report, turning each verdict into an actionable, function-level audit finding.

Graph Neural Networks (GNNs) have demonstrated remarkable performance across a range of applications involving graph-structured data, particularly in high-stakes domains. However, the opaque nature of their decision-making processes limits their trustworthiness and broader adoption. Existing post-hoc explanation methods aim to improve explainability by identifying subgraphs that influence GNN predictions and adopt mixup strategies to alleviate the out-of-distribution (OOD) issue caused by using subgraphs for prediction. Yet, these approaches typically rely on soft masks, which are inherently unable to fully eliminate label-irrelevant information, allowing redundant structures to leak into the mixup process and hindering the resolution of the OOD problem, thereby degrading explanation fidelity. In this work, we propose HPME, a Hard-Perturbation Mixup Explanation framework grounded in a generalized Graph Information Bottleneck, which leverages graph pooling to extract discrete explanatory subgraphs and to yield an information-capacity bound to thoroughly compress label-irrelevant components. Furthermore, we introduce a novel mixup strategy built upon structure-level replacement, generating in-distribution explanations to effectively mitigate the distribution shift. Extensive experiments on diverse tasks demonstrate that HPME achieves state-of-the-art performance in generating robust and interpretable explanations across both synthetic and real-world datasets.

Per-ticker forecasting models dominate financial time-series work yet remain blind to cross-company propagation: a foundry disruption in Taiwan does not register in a single-asset model until Apple's own price has already moved. To address this limitation, we introduce a heterogeneous Rust-Python streaming architecture that maps cross-company attention as a continuous-time graph driven directly from text. We show that on the ingestion side, a zero-copy Rust edge parses news records in $\sim$100 ns and scans the target equity universe in $\sim$1.2 $μ$s. On the inference end, a multivariate Neural Hawkes Process featuring per-node continuous-time LSTM states and a bilinear latent projection propagates directed excitation, while an adaptive pruning rule bounds the computational cost of dynamic neighborhood updates. Combining these stages, we demonstrate an end-to-end processing latency of $\sim$13 ms per incoming news record on a single commodity CPU. Evaluated on a one-month temporal holdout of the FNSPID corpus (638 articles across 47 tickers), the system delivers a $1.70\times$ precision lift over random at the 90th-percentile next-day return threshold, and $3.36\times$ over a same-sector baseline. Crucially, removing the graph topology collapses precision to zero, confirming that the dynamic attention network is the sole driver of cross-company signal in this architecture.

Knowledge Graph Completion (KGC) aims at predicting missing triplets from incomplete knowledge graphs, which is crucial for downstream applications. Recently, Graph Neural Network (GNN)-based methods have achieved remarkable success by performing message passing over query-centered local subgraphs. However, in practice, a query is jointly defined by both the entity and the relation, with both carrying information indispensable for reasoning, yet these methods rely solely on the query relation as the guiding signal, while the information inherent in the query entity is not leveraged to guide inference - the entity serves merely as a structural anchor for subgraph extraction. To this end, we incorporate query entity information into the reasoning process from two perspectives: the first is structural context, i.e., the neighboring structure and relation patterns around the entity, which is encoded by a dedicated context encoder and used to modulate messages; the second is semantic type of the entity, inferred by a large language model, which is incorporated into attention computation and final scoring to provide type-level prior constraints. Together, these two sources of information enable the reasoning process to be guided by both the query relation and the query entity. Experimental results on standard benchmarks demonstrate the effectiveness of the proposed Q-GNN.

Multi-object tracking (MOT) from UAV imagery presents unique challenges: altitude varies across sequences, objects are small and densely packed, and frequent occlusion causes identity switches. Existing graph-based trackers assume fixed spatial context and treat all objects uniformly, ignoring the heterogeneous lifecycle states of detections, active tracklets, and lost targets. We propose HDST-GNN, a Heterogeneous Dynamic Spatiotemporal Graph Neural Network with three novel contributions. First, Altitude-Adaptive Edge Construction estimates a camera-altitude proxy from mean object area and adjusts the graph connectivity radius accordingly. Second, Heterogeneous Node Representation models detections (Type-D), confirmed tracklets (Type-T), and lost tracklets (Type-L) as distinct node types with dedicated projections and typed edge relations. Third, Occlusion-Gated Temporal Aggregation gates each node's attention contribution by its occlusion confidence, preventing occluded nodes from corrupting neighbour embeddings. HDST-GNN is trained end-to-end with a differentiable Sinkhorn head using joint cross-entropy and triplet loss. On VisDrone2019-MOT with oracle detections, HDST-GNN achieves 94.51% MOTA and 97.24% IDF1, outperforming SORT by +5.0 MOTA points and reducing identity switches by 81%. With real YOLOv8n detections, HDST-GNN reduces identity switches by 49% vs. SORT. Ablation studies confirm the independent contribution of each component.

Post-training quantization (PTQ) is critical for the efficient deployment of large language models (LLMs). Recent ultra-low-bit PTQ methods rely on rigid weight-saliency assumptions or position heuristics, introducing substantial hidden scaling overhead. We propose SAGE-PTQ (Saliency-Aware Graph-guided Efficient PTQ), a novel ultra-low-bit quantization framework for LLMs that minimizes hidden scaling cost. SAGE-PTQ separates salient and unsalient weights using distributional statistics, then models subsampled unsalient weights as a sparse graph to estimate the optimal number of groups per layer. SAGE-PTQ applies dual-mode quantization, assigning multi-bit precision to salient weights and binarizing unsalient weights. To reduce scaling overhead, SAGE-PTQ uses one per-channel scale for salient weights and one scalar per unsalient group. Finally, SAGE-PTQ implements adaptive saliency thresholding to select the optimal saliency ratio per matrix. SAGE-PTQ achieves 1.03 weight bits and only 0.004 scaling bits per matrix on average, outperforming state-of-the-art methods such as BiLLM and PB-LLM. On LLaMA-3-8B, SAGE-PTQ achieves 6.74 WikiText2 perplexity, compared to 55.8 for BiLLM, while using less than 50% of BiLLM's GPU memory. On LLaMA-2-70B, SAGE-PTQ provides 1.5x faster decoding on one NVIDIA L40 GPU, demonstrating practical inference efficiency.

We introduce the Graph Set Transformer (GST), a neural network architecture for learning on sets of graphs, designed for tasks in which per-element predictions depend on set-wide context as well as local structure. Existing architectures, including DeepSets and SetTransformer, require pre-encoded graph embeddings from a separate GNN, creating a bottleneck between feature extraction and set-level contextualisation. In contrast, GST interleaves node-level feature propagation and cross-graph contextual modelling at every layer, fusing the two levels of information through a gating mechanism. We evaluate GST on a controlled synthetic suite designed to isolate set-conditional structural reasoning and on three real-data benchmarks spanning per-atom reaction-centre identification, reaction yield prediction, and image classification. Under matched parameter budgets, GST performs better than the baselines across these settings. An architectural ablation strongly suggests that the interleaving of local and set context contributes substantially to this advantage.

We establish the first sharp thresholds for low-degree polynomial tests in planted-vs-planted settings, where the goal is to determine with vanishing error which of two structured planted mechanisms generated the observed data. We prove matching low-degree upper and lower bounds for counting communities in the planted submatrix and planted dense subgraph models. The resulting testing threshold coincides, down to the sharp constant, with the known low-degree recovery threshold. In contrast, the task of weak testing, where the goal is to outperform random guessing, does not have a sharp threshold but rather a smooth transition, which we identify. To prove our results, we develop a framework for planted-vs-planted testing that builds on a latent-variable expansion originating in low-degree recovery and employs new methods to identify and prune non-signal contributions.

Agent Skills today consist largely of free-form prose requiring the agent to read, interpret, and re-derive how to act in every session. This imposes two compounding costs: reduced reliability on implementation-heavy tasks, and difficulty in skill creation and improvement, since editing prose is a fragile process that both humans and agents struggle with, particularly for domain-specific procedural knowledge underrepresented in model training. The Agent Instruction Protocol (AIP) addresses both by modeling a skill as a directed execution graph: discrete steps as nodes backed by deterministic scripts or natural-language descriptions, connected by explicit typed input/output edges, and governed by a schema-validated YAML specification. A compiler meta-skill translates existing human-written skills into this form. The benefits are twofold. First, compiling human-written skills to AIP raised Claude Sonnet's mean task reward from 0.60 to 0.71 and pass rate from 53% to 67% across 27 real agent tasks from SkillsBench - a statistically significant gain (Wilcoxon signed-rank p = 0.011), winning 12 tasks to 2 with 13 ties - often in less wall-clock time. The graph delivers vetted, runnable units to the agent rather than asking it to re-derive code, commands, and tool calls from natural language. Second, on creation and improvement, because each skill is schema-validated, functionally testable, and addressable node-by-node, failures can be diagnosed and repaired precisely. Two authored-skill failures were traced to the script level. After adjusting the AIP spec and recompiling, both recovered with zero regressions (one task going from 0/5 to 5/5), turning skill improvement into a measurable tuning loop rather than a prose rewrite. That same graph structure supports corpus-level governance and skill introspection, and provides a natural action space for reinforcement learning over skills.

Early and accurate detection of Alzheimer's disease (AD) is important for timely intervention and disease management. Generalized Eigenvalue Proximal Support Vector Machine (GEPSVM) and its Universum-based variants have shown promising results for AD classification. However, existing methods treat Universum samples as independent points and do not consider the geometric relationships among them. This paper proposes two graph-guided Universum learning models, namely UG-GEPSVM and IUG-GEPSVM, for AD versus cognitively normal (CN) classification using structural MRI data. In the proposed framework, mild cognitive impairment (MCI) subjects are used as Universum data to provide intermediate information between AD and CN classes. A graph is constructed over the Universum samples using Gaussian similarity, Minimum Spanning Tree connectivity, and multi-hop propagation. From this graph, a Laplacian matrix is derived that captures the geometric structure of the MCI samples. This Laplacian-based regularization is incorporated into the learning process in place of the conventional independent Universum penalty term. UG-GEPSVM integrates this regularization into the generalized eigenvalue formulation, while IUG-GEPSVM extends the numerically stable improved GEPSVM framework using a standard eigenvalue formulation. Experiments on ADNI MRI dataset variants using ICA- and PCA-based features at five different noise levels show that both proposed models consistently outperform existing GEPSVM and Universum-based methods. UG-GEPSVM achieves the highest average AUC of 88.07% and maintains stable performance under increasing noise levels. Statistical tests further confirm the significance of the observed improvements.

Active learning (AL) for node classification typically focuses on selecting the most informative nodes for annotation within one or a few large graphs (e.g., in social network analysis). However, in other domains, such as molecular chemistry or electronic design automation, datasets consist of thousands of independent graphs. In many of these inductive settings, annotating an individual node requires a full-graph analysis, which effectively yields the remaining node labels on-the-fly. Therefore, these scenarios require AL strategies that select entire graphs instead of single nodes, a problem which has not been tackled in the literature so far. Thus, we introduce ALINC, an AL framework for inductive node classification via graph sampling. It bridges the existing methodological gap by elevating node-level utility measures to graph-level selection criteria through various aggregation mechanisms. In an extensive benchmark including ten strategies, three aggregation methods, and four datasets, we identify CoreSet, TypiClust, and BADGE as the top-performing graph sampling strategies. Our detailed analysis further reveals that the choice of the aggregation method is pivotal, as it substantially affects model performance and annotation costs. Finally, we demonstrate the effectiveness of ALINC in two use case studies: site-of-metabolism prediction in molecules and design automation of printed circuit board schematics.

Graph-based deep learning methods have been widely employed in encrypted traffic analysis to exploit latent correlations across different granularities. However, while complex preprocessing pipelines and sophisticated model structures often achieve strong performance, they may obscure inherent protocol semantics during representation learning. Moreover, the hierarchical structure of protocol layers and their corresponding fields, defined by protocol specifications and routinely utilized in manual traffic analysis, remains underexplored in existing learning frameworks. In this paper, we propose Protocol Tree Graph Attention with Mixture of Experts (PTGAMoE), a semantic-preserving hierarchical graph-based expert framework for encrypted traffic analysis. The field-based graph construction and expert committee design enable PTGAMoE to quantify the model's preferences for specific fields and protocols. Extensive experimental results on representative benchmark datasets under strict no-data-leakage settings demonstrate that PTGAMoE significantly outperforms state-of-the-art (SOTA) models. Furthermore, the semantic-preserving design provides interpretable insights into protocol-level feature importance and expert-level contributions, reflecting the model's decision-making logic in encrypted traffic classification tasks.

Correspondence pruning aims to identify inliers from an initial set of correspondences. Most existing Graph Neural Network (GNN)-based methods rely on geometric features mapped from coarse Euclidean coordinates, which struggle to capture the subtle geometric consistencies presented by inliers. While Mamba-based methods possess global receptive fields and long sequence modeling capabilities, they tend to accumulate substantial inconsistent features within the hidden state space, making it difficult to distinguish inliers from outliers. In this paper, we integrate frequency domain perception into this task for the first time and propose SFMambaNet, a novel Spectral-Frequency enhanced Mamba-based two-view correspondence pruning network. Our method is collaboratively composed of two components: First, we design a Local Spectral-Geometric Attention (LSGA) block. LSGA incorporates spectral positional encoding into local graph interactions and introduces multi-scale Mamba processing to enhance the capture of subtle geometric consistencies and improve local feature discriminability. Building upon this, we design a Spectral-Integrated Global Mamba (SIGM) block. SIGM embeds a frequency gating mechanism within the state space, utilizing the frequency information provided by LSGA to explicitly suppress high-frequency noise accumulation within hidden states and mitigate the propagation of inconsistent features. This enhances inlier-outlier separability and achieves robust global context modeling capabilities with nearly linear complexity. Extensive experiments demonstrate that SFMambaNet outperforms current state-of-the-art methods on several challenging tasks. The code is available at https://github.com/Kirito14IT/SFMambaNet.

Large language models have shown strong performance in natural language generation and downstream reasoning tasks, but they still struggle with logical consistency, factual grounding, and interpretability in complex multi-step reasoning. To address these limitations, this paper proposes SGR, a stepwise reasoning enhancement framework that integrates large language models with external knowledge graphs through query-relevant subgraph generation. Given an input question, SGR first extracts key entities, relations, and constraints to construct a structured schema, then retrieves compact subgraphs from a knowledge graph using schema-guided querying. The generated subgraphs provide explicit relational evidence that guides the language model through step-by-step reasoning. In addition, SGR combines direct Cypher-based reasoning with collaborative reasoning integration, allowing candidate answers from multiple reasoning paths to be validated and aggregated according to both model confidence and graph consistency. Experiments on benchmark datasets including CWQ, WebQSP, GrailQA, and KQA Pro demonstrate that SGR improves reasoning accuracy and Hits@1 performance over standard prompting and several knowledge-enhanced baselines. Ablation studies further show that schema guidance and Neo4j-based retrieval are both crucial to the effectiveness of the framework. These results indicate that dynamically generated external subgraphs can improve the accuracy, robustness, and interpretability of LLM-based reasoning.

Generating realistic and diverse graphs is a key problem in machine learning, with applications in molecular discovery, circuit design, cybersecurity, and beyond. However, current graph generative models remain limited by scalability and novelty. Diffusion-based methods often require costly full-adjacency operations and long denoising chains, while many autoregressive and hybrid models have at least quadratic complexity. In addition, these models often imitate training graphs rather than generalize beyond them. We propose a lightweight autoregressive framework to address these issues. It uses a structure-guided topological ordering to serialize graphs into regular edge sequences, enabling near log-linear generation, and a two-phase training strategy that combines exploration-oriented augmentation with iterative refinement to reduce overfitting and promote controlled novelty. Experiments on molecular and non-molecular benchmarks show that our approach improves novelty while preserving high validity and uniqueness. The framework also supports both LSTM and Mamba-style causal sequence backbones, with large-memory accelerators enabling longer graph-sequence experiments beyond typical GPU limits.

Text-Attributed Graph (TAG) is an important type of graph structured data, where each node has a text description. TAG models usually train a Graph Neural Network (GNN) and language model jointly, which leads to high space and time consumption, especially on large datasets. To mitigate this, we propose TAGSAM, a condensation method that compresses TAGs while preserving training accuracy. TAGSAM comes with two key designs, i.e., subgraph text Selection and Attribute similarity Matching, which compress the text description and graph topology of TAG, respectively. For the texts, subgraph text selection selects and merges representative text chunks from multiple related text descriptions by maximizing mutual information. For the graph topology, popular condensation methods based on Matching Training Trajectories (MTT) suffer from high variance, which hinders accuracy. Our attribute similarity matching mitigates this issue by aligning stable similarity matrices. We evaluate TAGSAM against six state-of-the-art baselines, where it showcases superior performance. For the same compressed size, TAGSAM improves upon the best-performing baseline by an average of 4.9% in accuracy. Furthermore, it maintains competitive training accuracy even when the TAG is condensed to just 1% size. Our code is available at https://github.com/SundayVHan/TAGSAM

Graph Neural Networks (GNNs) have emerged as a powerful tool for wireless resource allocation that leverages the underlying graph structure of communication networks. Their transferability property enables models trained on small-scale graphs to generalize to large-scale deployments with little performance deterioration, a desirable property for currently growing networks. Wireless networks are sparse regimes, where a single node is connected to a small number of other users. This work establishes theoretical results for transferability of GNNs over graphs derived from sparse Random Geometric Graphs (RGGs). In particular, we focus on conflict graphs of RGGs used to model interference among links. Our approach considers the closeness between RGGs and Deterministic Grid Graphs (DGG) to establish bounds in the performance loss when a model is transferred across scales. We validate our theoretical findings through the problem of link scheduling, demonstrating that our learned policies consistently outperform existing benchmarks at scale. Finally, we examine the impact of our theoretical assumptions on empirical performance.

Existing privacy analyses for Graph Neural Networks (GNNs) largely inherit assumptions from non-graph settings, overlooking structural correlations and stochastic training-graph sampling. In particular, node-dependent priors make type-I and type-II errors alone insufficient to characterize the best membership inference test. To address this, we introduce Bayesian Membership Privacy (BMP), a sampling-aware formulation of node-level membership privacy that incorporates node-dependent priors and treats graph sampling probabilities as part of the adversary's knowledge. BMP casts membership inference as a Bayesian hypothesis test and accordingly quantifies membership privacy in terms of posterior membership probability. We explore theoretical properties of BMP in relation to the existing definitions in the literature. We further propose a practical, sampling-aware auditing mechanism to estimate the parameters of BMP as a measure of node-level privacy leakage in GNNs. We conduct experiments on benchmark graph datasets and show that BMP yields fine-grained privacy insights that are not visible through global attack accuracy alone.