Graph Structure Learning

Sparse precision matrix estimation provides an interpretable and computationally efficient framework for modeling conditional dependencies in high-dimensional, low-sample-size data. A recurring challenge is appropriately selecting the regularization parameter that controls estimator sparsity and strikes a balance between underfitting and overfitting. We propose a closed-form, matrix-valued regularization parameter derived from the sampling distribution of the first-order optimality conditions of the $\ell_1$-regularized Gaussian maximum-likelihood estimator. By prescribing the probability that each nonzero entry of the estimator satisfies its optimality condition under resampling, we eliminate the need for cross-validation. The resulting regularization parameter is shown to attain asymptotic scaling properties that, under standard conditions, provide consistency and sparsistency of the estimator. On synthetic Gaussian and non-Gaussian datasets, as well as real-world gene microarray and neuroimaging applications, the proposed approach achieves estimation accuracy comparable to cross-validation, delivers superior support recovery, and reduces runtime by several orders of magnitude.

Neural networks are increasingly used to infer hidden physical structure from dynamical observations, yet it remains unclear whether their out-of-distribution performance reflects transferable physical rule learning. We address this question in a controlled inverse problem: reconstructing interaction graphs of a kinetic Ising model from Glauber magnetization trajectories. Across convolutional, graph, Transformer, and hybrid architectures, we find that data-driven training produces distinct and reproducible statistical strategies under topology and temperature shifts. Edge-population diagnostics reveal that Transformer-based models tend to preserve the link density of the training ensemble, whereas convolutional models can collapse toward sparse- or no-link predictions that appear out-of-distribution stable by exploiting the majority no-link class. Thus, high in-distribution accuracy and apparent out-of-distribution robustness do not necessarily imply a learned dynamics-to-structure rule. Instead, neural reconstruction can be governed by architecture-dependent statistical priors. Our results identify a concrete failure mode of standard data-driven learning in physical inverse problems and motivate rule-guided principles for machine-learning-assisted scientific discovery.

In high-dimensional Ising model estimation, target sample sizes are often limited, and effectively using auxiliary binary datasets of unknown relevance remains challenging. To address this, we propose Trans-Ising, a transfer learning method that combines a loss-based source screening rule with a two-stage estimation procedure. The method first identifies informative auxiliary sources using held-out target pseudolikelihood to prevent negative transfer. It then computes an initial estimator via pooled nodewise $\ell_1$-regularized logistic regression, followed by a target-only correction step using a folded-concave penalty. Theoretically, we establish fixed-node $\ell_2$ and $\ell_1$ error bounds, exact graph selection consistency, and the conditional consistency of the screening rule. Through extensive simulations and real-data analyses, we demonstrate that Trans-Ising achieves lower estimation errors than both target-only estimation and naive data pooling.

Graph Neural Networks (GNNs) have been widely used to capture spatial functional connectivity patterns to improve electroencephalography (EEG)-based depression recognition performance. However, the functional connectivity of brain networks in patients with depression exhibits an inherent hierarchical structure, making it difficult to capture accurate connection patterns. To address these issues, this paper proposes a novel model named Sample-Adaptive Hyperbolic Graph Neural Network (SA-HGNN), which aims to accurately extract the authentic hierarchical structure of depression-affected brain networks. Specifically, the proposed model comprises three core modules. First, a Sample-Adaptive Graph Construction module dynamically constructs personalized brain network topologies to capture more complex spatial relationships within the brain network. Second, hyperbolic graph convolution is employed to overcome the representation bottlenecks of Euclidean space, leveraging hyperbolic geometry to precisely capture latent hierarchical relationships within the brain network. Finally, an Attention Pooling module adaptively filters out highly redundant noise channels in EEG signals, effectively mitigating the interference of inherent noise on the authentic hierarchical topology. Extensive experiments on public EEG datasets demonstrate the superior performance of our method across resting-state and task-related paradigms, validating its robustness to noise and efficacy in capturing abnormal functional connectivity patterns in brain networks of patients with depression.

We study the task of learning the structure of a $d$-sparse Gaussian graphical model on $n$ variables from a single trajectory of Glauber dynamics. Beyond algorithmic considerations, many applications present temporally correlated observations rather than i.i.d.\ samples. In the classical i.i.d.\ setting, under comparably general sparsity and minimum edge-strength assumptions, sublinear-in-$n$ sample guarantees are known, but achieving them in polynomial-time remains open. Motivated in part by this gap, we give a polynomial-time algorithm that recovers the conditional-independence graph from a single Glauber trajectory, with a trajectory-length guarantee that does not depend on the mixing time. Technically, our algorithm has three components. First, we estimate the conditional variances and rescale the trajectory to reduce to the unit-diagonal case, without changing the underlying graph. Second, we design a local edge test that extracts adjacency information from short update windows by isolating pairwise influence. Third, we aggregate these local statistics using a robust median-based estimator, and prove accuracy despite temporal dependence arising from a single trajectory.

A growing number of techniques leverage the spatial structures that underlie many real-world datasets. Despite these advances, the complementary task of estimating spatial structures and understanding their role within these techniques has often been overlooked. In neurophysiological data analysis specifically, numerous methods exist to estimate brain connectivity, but most are not explicitly model-based, dynamic, multivariate, or directed. To address these limitations, we previously introduced noise-driven heat modelling on graphs for neurophysiological connectivity estimation. In this study, we extend this framework by relaxing earlier noise assumptions and adding regularisation to improve robustness. We also develop a simulation procedure to characterise and evaluate our technique in a controlled setting. Finally, we demonstrate that the technique is able to capture meaningful spatial structure across two experiments, each using two real-world datasets. The explicit model formulation of our connectivity estimator has the potential to improve the interpretability of graph-based techniques across a wide range of applications. The code implementing our method is available at https://github.com/sgoerttler/Heat_Connectivity.

We address the problem of inferring a directed network from nodal measurements generated by linear diffusion dynamics on the sought graph. Observations are modeled as the outputs of a graph convolutional filter, i.e., a polynomial (with unknown coefficients) of a local diffusion graph-shift operator encoding the latent graph topology, excited with an ensemble of independent graph signals with arbitrarily-correlated nodal components. Unlike prior efforts that considered undirected graphs and white signal excitations, here the graph-shift operator and the observations' covariance matrix are not simultaneously diagonalizable. In this challenging context, we first rely on measurements of the output signals along with prior statistical information on the inputs to identify the diffusion filter. Such system identification problem involves solving a system of quadratic matrix equations, which we show is identifiable under spectral-diversity assumptions on the input covariances. For algorithmic purposes we recast it as a smooth quadratic minimization subject to Stiefel manifold constraints. Subsequent identification of the network topology given the graph filter estimate boils down to finding a sparse and structurally admissible shift that commutes with the given filter, thus, forcing the latter to be a polynomial in the sought graph-shift operator. A joint graph filter and topology identification algorithm is also proposed, which alternates between the aforementioned steps in a mutually reinforcing fashion to offer improved sample complexity. Numerical tests corroborate the effectiveness of the proposed algorithms in recovering synthetic digraphs and real-data case studies, and illustrate their potential utility on urban mobility analyses as well as portfolio optimization.

Accurate particulate matter (PM) prediction is crucial for mitigating air pollution. Graph Neural Networks (GNNs) effectively model spatiotemporal dependencies, but predefined graphs limit adaptability, and some datasets complicate learning. This study introduces a graph construction method based on a confusion matrix from a supervised learning process to dynamically capture inter-class relationships. Additionally, a hybrid loss function that combines energy distance and Huber loss is applied to address the vanishing gradient problem and improve learning stability. The approach is evaluated using air pollution data from the University of Utah AirU Pollution Monitoring Network in Salt Lake City, UT, with five GNN models: Graph Convolutional Networks (GCNs), Simple Graph Convolutional Networks (SGConv), Graph Isomorphism Networks (GINs), Graph Attention Networks (GATs), and GraphSage. The experimental results of single- and multistep predictions confirm that GraphSage achieves the highest accuracy in predicting the concentrations of PM${1}$, PM${10}$, and PM$_{2.5}$ over different time horizons. Furthermore, {\color{black} GNNExplainer (Graph Neural Network Explainer) and PGExplainer (Probabilistic Graph Explainer)} are applied to interpret feature importance and graph structure, ensuring model transparency. Results show improved prediction accuracy, with GNN models outperforming traditional machine learning \textcolor{black}{and deep learning models (i.e., Prophet, Long short-term memory, Gated recurrent units} in air pollution forecasting.

Solving large-scale instances of the Traveling Salesman Problem (TSP) exactly is computationally expensive. Researchers often employ graph sparsification methods to improve computational efficiency. Traditional sparsification methods typically rely on fixed heuristics and fail to fully exploit instance-specific structural information. In this paper, we propose Graph Edge Sparsification (GES), a learning-based sparsification approach for Euclidean TSP. By incorporating geometric structural information and combinatorial optimization technology, our proposed method adaptively generates a sparsification graph for different instances, significantly reducing the graph size and accelerating the solving process. Experimental results demonstrate that our sparsification method can prune up to 95% of edges on the MATILDA dataset, while keeping the solution gap within 1% of the optimal value. Moreover, our approach exhibits strong generalization capability on the TSPLIB benchmark.In some large-scale instances, the pruning rate exceeds 99%, while the optimality gap remains below 1%.

Federated Graph Learning facilitates collaborative graph modeling across distributed clients while preserving data privacy. However, real-world data categories frequently exhibit long-tailed distributions. Such statistical scarcity severely degrades performance in two ways: it biases the global model toward majority classes, and it structurally isolates minority nodes by submerging them in heterophilic, head-dominated neighborhoods. While existing methods attempt topology-agnostic statistical compensations, they often fail under data scarcity. Instead of recovering tail nodes, they overfit the structural noise from adjacent dominant classes, leading to representation degradation. To address these limitations, we propose FedEPD, a framework built on a dual decoupling paradigm that separates topological purification from semantic recalibration. Specifically, FedEPD utilizes distribution-aware Dirichlet energy pruning to filter spatial heterophilic edges. It then overcomes Non-IID distribution shifts by extracting robust global prototypes from topologically central nodes, which are incorporated into local representations via a spatial low-pass prototype injection. Furthermore, a two stage alternating optimization strategy strictly protects majority decision boundaries while improving minority accuracy. Extensive experiments demonstrate that FedEPD achieves state-of-the-art performance across diverse long-tailed benchmarks, yielding absolute improvements of up to 4.97% in Accuracy and 5.48% in Macro-F1.

A crucial assumption in graph signal processing (GSP) is the existence of an underlying graph that captures the pairwise similarities between nodes, allowing filters to be designed based on this graph for tasks such as denoising. For spatial-temporal data in which node-to-node similarities evolve over time, a static spatial graph is insufficient. In this paper, to represent slowly time-varying pairwise relationships, we model the graph changes in two consecutive adjacency matrices $P = W^{(2)} - W^{(1)}$ across time as a low-rank matrix. % Specifically, given an initial adjacency matrix $W^{(1)}$ at time $t=1$, we jointly interpolate a signal $x_2$ and estimate $W^{(2)}$ at $t=2$ using both a graph signal smoothness prior for $x_2$ and a low-rank prior on $¶$. We alternate optimization steps. With $W^{(2)}$ fixed, $x_2$ is interpolated by solving a linear system. Alternatively, holding $x_2$ fixed, $W^{(2)}$ is updated via proximal gradient descent (PGD). The proximal mapping of the rank term $Gamma(W^{(2)} - W^{(1)})$ is approximated in linear time using a fast orthogonal matching pursuit (OMP) algorithm that selects a sparse combination of atoms from a dictionary $cR$ formed by the outer products of $W^{(1)}$'s eigenvectors. We unroll iterations of our algorithm into layers to build a lightweight neural network for limited data-driven parameter tuning. Experiments show that our joint optimization achieves better signal interpolation compared to existing time-varying graph models.

Attributed graph clustering partitions nodes by jointly exploiting node attributes and graph topology. It remains challenging due to attribute heterogeneity and representation degradation during graph learning. Real-world datasets often contain heterogeneous attributes, i.e., numerical and categorical attributes, complicating unified representation learning. This challenge becomes more complex in attributed graphs, where constructing a clustering-friendly graph structure from attributes and topology remains difficult. Under deep graph architectures, repeated graph propagation causes node embeddings to become overly similar, leading to the over-smoothing (OS) effect. Meanwhile, graph representation learning amplifies topological influence, making discriminative attribute information harder to exploit for clustering, an effect we refer to as over-dominating (OD). To bridge these gaps, an end-to-end framework, Any-type attributed Graph REpresentation lEarning (AGREE), is proposed. It unifies attributed graphs and any-type attributed data through multi-level alignment and similarity-based graph construction. Quaternion-based graph convolution strengthens attribute interaction to alleviate OD, while shallow graph architectures help relieve OS. The learned embeddings are jointly optimized for graph reconstruction and clustering, without requiring a predefined number of clusters during training. Experiments on diverse benchmarks show that AGREE achieves strong overall performance in accuracy, robustness, and adaptability.

Graph theory is inherently descriptive, capturing what relationships exist but not why they arise, because it treats edges as primitive constructs. This paper proposes a new explanatory framework for graph learning, where relationships emerge from latent continuous information entropy fields, and a graph becomes a discrete instantiation of an underlying field. To formalize this field, we introduce the Field-informed Graph Network (FGN). It learns a scalar field from node features and leverages it to modulate message passing. The information-theoretic objective balances structural fidelity with field smoothness, forming a self-reinforcing loop. In this loop, the field modulates information diffusion through field-modulated weighting, and the updated node representations iteratively refine the field. As a result, FGN learns by simulating its own co-evolution. Extensive experiments on node classification and graph classification benchmarks demonstrate superior performance, robustness to perturbations, and structurally coherent field representations.

Graph Neural Networks (GNNs) have emerged as a powerful paradigm for learning on graph-structured data by iteratively propagating and aggregating information across edges. However, conventional message passing schemes often suffer from over-squashing, whereby exponentially large neighborhoods are compressed into fixed-dimensional embeddings, impeding effective long-range dependency learning. In this work, we introduce Ramanujan Propagation, a graph rewiring strategy that leverages Ramanujan graphs to alleviate topological bottlenecks in GNNs. We first establish that suitably chosen Ramanujan graphs guarantee non-negative resistance curvature, which mitigates over-squashing and facilitates efficient information flow. We then propose an algorithmic framework to construct a Ramanujan rewired graph that preserves the local connectivity of the original graph. Our experiments demonstrate that our method outperforms nine state-of-the-art rewiring techniques. These results establish Ramanujan graphs as a rigorous structural prior for scalable, topology-aware message passing in GNNs.

Semi-supervised learning (SSL) on data streams is challenging due to the continuous evolution of high-volume data and the scarcity of labels. Existing methods are limited in leveraging the intrinsic relationships among samples because they typically rely on fixed similarity measures or static graph structures, which cannot capture how relationships evolve over time. We propose SLeDGe, an SSL method for data streams that jointly learns a predictive model and an adaptive graph structure under strict memory and label constraints. SLeDGe maintains compact labeled and unlabeled memories using distinct update strategies, balancing rapid adaptation to novel features with the retention of historical consistency. In addition, by encouraging sparsity in the relational graph, SLeDGe filters out spurious connections and enables effective propagation of label supervision. Across 12 datasets, SLeDGe outperforms state-of-the-art competitors, achieving average relative accuracy gains of 31.7% with 0.1% labels and 14.8% with 1% labels.

Recovering structural information from noisy high-dimensional data is a fundamental task in statistical inference. We investigate the recovery thresholds for a graph hidden in a randomly weighted complete graph. Specifically, an unknown graph $H^* \in H_n$ is chosen uniformly at random, and hidden in a complete graph of $n$ vertices as follows: the weight of an edge $e \in H$ is distributed independently according to $P_n$; otherwise the weight is distributed independently according to $Q_n$. The goal is to recover almost all of $H$ from these edge weights. Assuming a local Lipschitzness of the Rényi divergence between distributions $P_n$ and $Q_n$, and a mild density condition for the graphs $H_n$, we give a unified characterization of the information-theoretic limit for recovering almost all of $H$ (also known as almost exact recovery). Our characterization connects the KL divergence between $P_n$ and $Q_n$ to the logarithm of the first moment threshold of $H$ in the Erdős-Rényi random graph model $G(n,p)$. Our lower bound also extends to the task of partial recovery, in which only a constant $λ$-fraction of $H$ needs to be recovered. Last but not least, for certain Bernoulli and Exponential regimes, and for Gaussian distributions, we are able to show an All-or-Nothing (AoN) threshold phenomenon at the exponential scale.

Information lattice learning (ILL) learns interpretable rules of a signal by alternately projecting the signal onto a partition lattice that encodes a hierarchy of abstractions and lifting selected rules back to the signal domain. When the signal is a probability mass function, we show the probabilistic rules learned by ILL admit a natural probabilistic graphical model (PGM) interpretation and develop this interpretation in detail. A partition in ILL induces a deterministic quotient variable, and a rule is the marginal law of that quotient variable. A rule set is therefore a collection of marginal constraints over interpretable abstractions. General lifting is the feasible family of all joint distributions satisfying those constraints, while special lifting chooses a maximum-ignorance reconstruction, implemented in ILL by an L2 uniformity principle closely related to maximum entropy. Under a Shannon-entropy lifting, the same constraints yield a log-linear factor graph whose factors are indexed by learned abstractions. The information lattice itself, however, is not a Bayesian network: its edges encode refinement and coarsening of abstractions, not conditional dependence. Thus ILL is best viewed as structure learning for interpretable constraint-based factor graphs over quotient variables. This view clarifies how ILL relates to graphical models and maximum entropy models, while suggesting new directions for inference, identifiability, and hybrid symbolic-probabilistic learning.

Marketing mix models are used to forecast business outcomes and to attribute those outcomes to marketing channels, but these goals are not equivalent. We study a failure mode in graph-based neural MMM called attribution bypass: a high-capacity decoder can obtain low forecasting error through target autoregression, dense communication, co-movement, context, or latent memory while failing to route counterfactual sensitivity through the graph used as the attribution object. We introduce DICE-MMM as a bounded diagnostic and training framework. We do not claim that observational neural MMM identifies causal effects. Instead, DICE separates three questions often conflated in graph-based MMM: graph recovery, forecasting accuracy, and whether the trained decoder's perturbation-induced influence is graph aligned. Stage 1 trains a graph encoder with a restricted graph-mediated decoder. Stage 2 freezes the selected encoder and trains a graph-safe latent decoder whose cross-node communication must pass through the supplied graph. Decoder use is evaluated with CIG, AR-CIG, and graph-swap tests. Across controlled R/d/T swaps and an external multi-graph rawlog stress test, DICE improves stable graph recovery over CausalMMM. The experiments show that forecasting accuracy is not an attribution certificate: in a sparse-target benchmark, no-graph and full-graph decoders achieve MSE@7 around 0.004 while AR-CIG nAUPRC remains near or below zero, whereas an oracle graph reaches 0.807 +/- 0.129 at comparable MSE. Frozen graph-swap localizes the bottleneck: the same DICE-hard-trained decoder moves from nAUPRC -0.044 +/- 0.006 under learned graph inputs to 0.894 +/- 0.027 with the oracle graph. The contribution is a stress test and failure-localization framework showing that low MSE can hide attribution bypass and that the unresolved bottleneck is graph-support selection, not forecasting or decoder capacity.

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.

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.

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.

Most statistical and machine learning methods for directed interactions focus on pairwise effects among variables. Even existing cyclic models represent feedback primarily through node-level dependencies, making large-scale recurrent organization difficult to estimate and compare. This limitation is particularly acute in biological and neural systems, where interactions are highly recurrent and involve many overlapping cycles. We introduce a variational framework for statistical inference on cyclic interactions. Directed interactions are represented as edge flows on a simplicial complex and evolved under an energy-minimizing dynamical system. The resulting dynamics separate transient interaction components from persistent harmonic flows, yielding a low-dimensional cycle space that captures stable recurrent organization. Rather than enumerating individual cycles, the proposed framework represents cyclic interactions as elements of a Hilbert space, enabling projection, averaging, comparison, and population-level statistical inference. We establish theoretical properties of the harmonic projection, including characterization of the cycle space, variance reduction, and population inference. Simulations demonstrate substantially improved recovery of cyclic structure in dense recurrent systems compared with existing directed-interaction methods. Applied to resting-state fMRI from 400 human subjects, the framework reveals reproducible large-scale cyclic organization that is not detectable through edgewise averaging. These results provide a scalable statistical framework for studying recurrent interactions in high-dimensional dynamical systems.

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.

We introduce Graph Cascades, a mesoscopic rewiring strategy for Graph Neural Networks (GNNs) and Graph Transformers (GTs) that captures intermediate-scale graph structure beyond purely local edges or fully global attention. Using contagion-based diffusion processes, Graph Cascades constructs, in O(|V|+|E|) time, an auxiliary graph where node pairs supported by repeated multi-hop reinforcement are promoted to direct neighbors. We theoretically characterize when reinforcement-based rewiring helps: sufficient conditions under which reinforcement-based edge selection is more label-aligned than direct adjacency, an SBM witness in which two-hop reinforcement is perfectly homophilic, and a formalization of mesoscopic connectivity via graph effective resistance. Empirically, across node-classification benchmarks, Graph Cascades improves multiple GNN and sparse-GT backbones, with the most reliable gains observed on heterophilic and moderate- to high-degree homophilic graphs. The theoretical conditions also identify regimes where mesoscopic rewiring is unlikely to be beneficial -- low-degree regular graphs and graphs with structural bottlenecks -- and these predictions match the observed failures. We additionally observe tight correlations between performance and structural properties in the rewired graphs.

Graph neural networks have achieved strong performance on graph-structured data, but their effectiveness depends heavily on the quality of the observed graph. In real applications, graph topology is often imperfect: noisy edges may connect unrelated nodes, while missing edges may prevent useful information from being propagated. Existing robust graph learning methods mainly address this problem by removing suspicious edges or by learning a new graph structure during training. However, edge removal alone cannot recover missing connections, and graph structure learning may introduce additional optimization complexity. In this paper, we propose Topology-Aware Gaussian Repair (TAGR), a simple graph repair framework for robust message passing in graph neural networks. Instead of learning a dense adjacency matrix, TAGR constructs a sparse feature-neighborhood graph using an adaptive Gaussian kernel and combines it with a topology-aware residual correction of the observed graph. The Gaussian repair component introduces auxiliary edges between feature-similar nodes, while the residual correction preserves and reweights the original topology according to local feature and structural consistency. The repaired graph can be used directly with standard graph neural networks without changing their architectures. Extensive experiments on benchmark citation networks show that TAGR improves the robustness of GNNs under both noisy-edge and missing-edge settings. The analysis further show that Gaussian feature-neighborhood repair provides the main robustness gain, while topology-aware residual correction improves stability when the observed graph is incomplete. These results suggest that effective graph robustness can be achieved through lightweight sparse graph repair rather than dense graph structure learning.

While Virtual Nodes (VNs) are often utilized in Message Passing Neural Networks (MPNNs) to facilitate effective message passing, existing VN-based methods have limitations, such as constraining all nodes to connect to the same number of VNs, fixing the connections before applying MPNNs, and connecting a node to a VN independently of the other nodes that connect to the same VN. We propose MAVN, an end-to-end differentiable MPNN framework that allows non-constrained connections between nodes and VNs and dynamically introduces VNs on demand in response to evolving node representations across layers. Specifically, MAVN learns to adaptively determine when (at which layer) and where (to which nodes) to introduce and connect VNs based on the relative importance of connections. From a pool of candidate VNs, MAVN selects the necessary VNs in each layer, where each selected VN is connected to a nonempty subset of nodes, guided by a dual-perspective scoring mechanism that jointly captures the nodes' preferences for VNs and the VNs' preferences for nodes. We theoretically prove that for any node-VN connectivity pattern, there exists a set of MAVN's parameters that can simulate the pattern. Experiments on nine real-world datasets demonstrate that MAVN consistently improves the performance of backbone MPNNs, achieving up to 46.5% improvement over the backbones and outperforms the baselines.

Estimating the generative mechanism of large-scale networks is a fundamental challenge in statistical machine learning. It requires the identification of the latent connectivity structure, which is in general an NP-hard combinatorial problem due to the absence of canonical node labels. We address this challenge by allowing for probabilistic couplings, thereby relaxing the assignment problem. Our estimation framework can be formulated as a semi-relaxed Gromov-Wasserstein objective and provides a low-dimensional representation of the generative structure. We solve this via a block-coordinate conditional gradient algorithm. Despite the relaxation, the resulting solution is typically deterministic: in fact, we show that the optimality gap between the relaxed solution and the deterministic assignment vanishes at rate $O(1/n)$, where $n$ is the number of nodes. This allows for tractable recovery of the underlying model and enables rigorous statistical analysis: we establish consistency and minimax-optimal convergence rates for both stochastic block models and Holder-smooth graphons. Our implementation scales efficiently with $n$, as demonstrated on both synthetic and real-world datasets.

Mixed-combinatorial nonlinear programming (MCNLP) problems arise in many engineering design and planning applications, e.g., due to categorical, component, and geometric design choices, as well as joint task and motion planning. Traditional representations of combinatorial spaces, such as integer or binary encoding, often introduce spurious relations, increase dimensionality, and require additional compatibility constraints. Instead, this paper draws on recent developments in robot planning and vehicle/network routing domains that aim to learn search heuristics over combinatorial spaces using graph neural networks (GNNs). More specifically, this paper presents a first-of-its-kind structured abstraction of the combinatorial space by learning a mapping from an undirected fully connected graph of combinations to a directed graph indicating improvement directions using an Edge Field Graph Network (EFGN). To demonstrate the utility of this new way of abstracting the combinatorial space in solving MCNLPs, we adopt a recent optimization framework that purely searches over the non-combinatorial (e.g., continuous) variables and retrieves the best-suited combination for each candidate design by using the abstraction model, akin to a recommender system. The presented direction-aware abstraction model provides a potentially more scalable and interpretable retrieval of combinations compared to the original recommendation system in that framework. For evaluation, the proposed method is integrated with a well-known particle swarm optimization and genetic algorithm solvers on three benchmark nonlinear problems with varying numbers of combinations and variables. Compared to baseline solvers using indexified combinations, the GNN-based recommender consistently achieves better mean optimum values and robustness across multiple runs.

Parameter-efficient adaptation has made LLMs practical for domain prediction, but standard LoRA still relies on a static low-rank update and does not expose the latent interactions that often drive scientific labels. We introduce iLoRA. To our knowledge, it is the first Bayesian graph-conditioned LoRA framework. It infers a latent interaction graph from the input and uses it to generate input-conditioned LoRA updates. As a result, iLoRA learns prediction and latent interaction structure jointly, rather than training a predictor and applying interaction analysis only post hoc. We instantiate this idea for microbiome diagnosis, where disease state can depend on both species-level abundance and microbe-microbe cross-talk, and evaluate it in two complementary settings: interactive QA with human-annotated graphs, which tests latent structure recovery, and multi-cohort IBD diagnosis, which tests biomedical utility. Across both settings, iLoRA improves over strong LoRA and Bayesian adaptation baselines, recovers graphs aligned with human annotations and cohort-level microbiome associations, and provides calibrated uncertainty with moderate graph-branch overhead.