Graph Reconstruction

Graph reconstruction from partial observations often comes with structural side information, such as degree bounds, triangle counts, or an edge-density band. Prior-Informed Flow Matching (PIFM) reconstructs graphs by transporting a local prior toward the graph distribution, but it provides no mechanism to incorporate this side information. We put forth Constrained Primal-Dual PIFM (CPD-PIFM), which augments the sampler with Lagrange multipliers that evolve along each trajectory. The multipliers respond to constraint violations at a predicted endpoint and guide subsequent sampling steps without retraining. We prove that the sampler inherits PIFM's permutation equivariance and bound its expected terminal slack by a term that decays as the inverse square root of the number of steps, plus two approximation terms. On three link-prediction benchmarks and nine combinations of datasets and constraints, CPD-PIFM raises feasibility by 11-26 percentage points and remains competitive with fixed guidance without selecting a separate multiplier for each constraint.

Learning a sparse graph from scarce data is practically important but challenging. Motivated by the desirable combination of local sparsity and strong global connectivity exhibited by expander-like graphs, we propose spectral connectivity-regularized graph learning (SCoGL), a framework that incorporates a family of Laplacian spectral priors to explicitly promote global connectivity. Specifically, SCoGL augments a combinatorial-Laplacian-constrained graphical lasso (GLASSO) objective over a target adjacency matrix $\mathbf{W}$ with a general connectivity prior computed from Laplacian eigenvalues. We derive gradients for several representative connectivity priors and develop a projected gradient descent (PGD) algorithm with Armijo backtracking to efficiently optimize $\mathbf{W}$. Experiments show that the proposed SCoGL variants improve graph recovery and enhance downstream tasks such as graph signal denoising when signal observations are scarce.

Graph captions should help readers understand graph structure, rather than simply translate adjacency matrices into long textual edge lists. A useful graph caption abstracts connectivity into recognizable motifs, such as hubs, paths, cycles, cliques, and bridges, because these motifs provide compact structural units that are easier to read, compare, and recover. In this paper, we study motif-oriented graph captioning as a bidirectional graph-text translation task, where captions must both preserve enough topology for graph recovery and express the graph through concise motif-level descriptions. We show that direct prompting of GPT-5.1 often produces graph-recoverable captions by enumerating node-to-node connections, but these captions are verbose and can contain inconsistent motif interpretations. To address this gap, we introduce Structurally Speaking, a lightweight structured prompting protocol that guides translation between explicit connectivity and motif-level abstraction. Experiments on a synthetic motif-based dataset show that structured prompting produces shorter and more motif-consistent captions while maintaining comparable graph recovery. These results suggest that explicit topology-to-motif reasoning guidance can make LLM-generated graph captions more interpretable without model fine-tuning.

Learning adjacency matrices from node-link images is a fundamental problem for recovering structured graph information from visual observations. Existing methods typically rely on fixed KNN-based heuristics for candidate edge selection and fail to capture dependencies among edges. To overcome these limitations, we propose VisAdj, a new framework for topology-aware adjacency prediction. VisAdj introduces an attention-sparse neighbor sampler to adaptively select a high-recall set of candidate node pairs and performs joint edge inference using a line-graph transformer that treats candidate edges as tokens and explicitly models dependencies among incident edges. Extensive experiments on synthetic graphs, road networks, and vessel images demonstrate that VisAdj consistently outperforms existing baselines by clear margins.

We present Pairton, an iterative framework for reconstructing short-lived particles in high-energy collision events. By formulating particle reconstruction as a masked prediction process over graph structures, Pairton learns conditional distributions consistent with a factorised decomposition of decay products and iteratively predicts edges in the adjacency matrix representing particle decay relationships. Leveraging a pairformer-based architecture with dynamically updated pairwise representations, our method incorporates global event consistency. We demonstrate state-of-the-art performance on fully hadronic $t\bar{t}$ decays. Pairton provides a general, flexible paradigm for particle reconstruction and can be readily extended to other topologies, bridging ideas from modern generative modelling and high-energy physics.

Accurate estimation of building energy use is essential for achieving carbon neutral and sustainable buildings. To better understand the influence of design decisions on building energy use and calibrate machine learning models that can give architects and engineers rapid design feedback, large-scale datasets are needed that explicitly map building geometry to performance. We present ArchEGraph, a large-scale benchmark dataset that represents buildings as heterogeneous graphs with aligned geometry, topology, weather, and zone-level thermal loads. The dataset contains 5,481 buildings and 49,326 validated building-weather simulation cases. In total, it includes over 133,000 space nodes and 1.44 million face nodes, reflecting substantial geometric and topological complexity. Based on ArchEGraph, we define two benchmark tasks: (i) graph reconstruction from polygonal meshes, aiming to recover topological structure from geometric representations; and (ii) topology-informed load prediction, which leverages graph structure and temporal weather conditions to forecast zone-level response time series. We further introduce standardized evaluation protocols for both tasks and conduct cross-building and cross-climate generalization experiments to assess model robustness. ArchEGraph provides a unified testbed for studying geometry-topology-physics coupling in building energy modeling, enabling the development and evaluation of scalable and generalizable surrogate models.

We introduce GraViti, a transformer-based graph-level variational autoencoder that encodes entire graphs into single, fixed-dimensional latent vectors rather than per-node embeddings, yielding a graph-level latent space that supports smooth interpolation, property-guided search, and other downstream tasks beyond the reach of node-level approaches. GraViti achieves state-of-the-art reconstruction accuracy on large molecular graph datasets while offering competitive single-step generative performance. Our central finding concerns where permutation invariance is needed in such a model, and where it is not. The encoder remains permutation-invariant throughout, ensuring the model generalizes to graphs regardless of input order. The reconstruction loss, however, does not need to be: when training data is provided in a consistent node order, comparing predictions to targets directly in that order, without a graph-matching step, is sufficient. Relaxing invariance in the loss alone lets GraViti avoid the cubic-cost matching step required by prior graph-level autoencoders, reducing complexity to quadratic while improving reconstruction fidelity. We show the resulting latent space is chemically meaningful, supporting controlled molecular editing and property optimization, recovering established chemical trends, and enabling direct regression of graph-level properties from latent embeddings.

Graph Neural Networks (GNNs) excel on relational data, but standard benchmarks unrealistically assume the graph is centrally available. In practice, settings such as Federated Graph Learning, distributed systems, and privacy-sensitive applications involve graph data that are localized, fragmented, noisy, and privacy-leaking. We present a unified framework for this setting. We introduce LoGraB (Local Graph Benchmark), which decomposes standard datasets into fragmented benchmarks using three strategies and four controls: neighborhood radius $d$, spectral quality $k$, noise level $σ$, and coverage ratio $p$. LoGraB supports graph reconstruction, localized node classification, and inter-fragment link prediction, with Island Cohesion. We propose AFR (Adaptive Fidelity-driven Reconstruction), a method for noisy spectral fragments. AFR scores patch quality via a fidelity measure combining a gap-to-truncation stability ratio and structural entropy, then assembles fragments using RANSAC-Procrustes alignment, adaptive stitching, and Bundle Adjustment. Rather than forcing a single global graph, AFR recovers large faithful islands. We prove heat-kernel edge recovery under a separation condition, Davis--Kahan perturbation stability, and bounded alignment error. We establish a Spectral Leakage Proposition: under a spectral-gap assumption, polynomial-time Bayesian recovery is feasible once enough eigenvectors are shared, complementing AFR's deterministic guarantees. Experiments on nine benchmarks show that LoGraB reveals model strengths and weaknesses under fragmentation, AFR achieves the best F1 on 7/9 datasets, and under per-embedding $(ε,δ)$-Gaussian differential privacy, AFR retains 75% of its undefended F1 at $ε=2$. Our anonymous code is available at https://anonymous.4open.science/r/JMLR_submission

The remarkable success of large language models (LLMs) has motivated researchers to adapt them as universal predictors for various graph-related tasks, with the ultimate goal of developing a graph foundation model that generalizes diverse scenarios. The key challenge is to align graph data with language spaces so that LLMs can better comprehend graphs. As a popular paradigm, Graph-Tokenizing LLMs (GTokenLLMs) encode complex structures and lengthy texts into a graph token sequence, and then align them with text tokens via language instructions tuning. Despite their initial success, our information-theoretic analysis reveals that existing GTokenLLMs rely solely on text supervision from language instructions, which achieve only implicit graph-text alignment, resulting in a text-dominant bias that underutilizes graph context. To overcome this limitation, we first prove that the alignment objective is upper-bounded by the mutual information between the input graphs and their hidden representations in the LLM, which motivates us to improve this upper bound to achieve better alignment. To this end, we further propose a reconstructive graph instruction tuning pipeline, RGLM. Our key idea is to reconstruct the graph information from the LLM's graph token outputs, explicitly incorporating graph supervision to constrain the alignment process. Technically, we embody RGLM by exploring three distinct variants from two complementary perspectives: RGLM-Decoder from the input space; RGLM-Similarizer and RGLM-Denoiser from the latent space. Additionally, we theoretically analyze the alignment effectiveness of each variant. Extensive experiments on various benchmarks and task scenarios validate the effectiveness of the proposed RGLM, paving the way for new directions in GTokenLLMs' alignment research.