In social networks, people influence each other through social links, which can be represented as propagation among nodes in graphs. Influence minimization (IMIN) is the problem of manipulating the structures of an input graph (e.g., removing edges) to reduce the propagation among nodes. IMIN can represent time-critical real-world applications, such as rumor blocking, but IMIN is theoretically difficult and computationally expensive. Moreover, the discrete nature of IMIN hinders the usage of powerful machine learning techniques, which requires differentiable computation. In this work, we propose DiffIM, a novel method for IMIN with two differentiable schemes for acceleration: (1) surrogate modeling for efficient influence estimation, which avoids time-consuming simulations (e.g., Monte Carlo), and (2) the continuous relaxation of decisions, which avoids the evaluation of individual discrete decisions (e.g., removing an edge). We further propose a third accelerating scheme, gradient-driven selection, that chooses edges instantly based on gradients without optimization (spec., gradient descent iterations) on each test instance. Through extensive experiments on real-world graphs, we show that each proposed scheme significantly improves speed with little (or even no) IMIN performance degradation. Our method is Pareto-optimal (i.e., no baseline is faster and more effective than it) and typically several orders of magnitude (spec., up to 15,160X) faster than the most effective baseline, while being more effective.

Group interactions occur in various real-world contexts, e.g., co-authorship, email communication, and online Q&A. In each group, there is often a particularly significant member, around whom the group is formed. Examples include the first or last author of a paper, the sender of an email, and the questioner in a Q&A session. In this work, we discuss the existence of such individuals in real-world group interactions. We call such individuals group anchors and study the problem of identifying them. First, we introduce the concept of group anchors and the identification problem. Then, we discuss our observations on group anchors in real-world group interactions. Based on our observations, we develop Anchorradar, a fast and effective method for group anchor identification under realistic settings with label scarcity, i.e., when only a few groups have known anchors. Anchorradar is a semi-supervised method using information from groups both with and without known group anchors. Finally, through extensive experiments on thirteen real-world datasets, we demonstrate the empirical superiority of Anchorradar over various baselines w.r.t. accuracy and efficiency. In most cases, Anchorradar achieves higher accuracy in group anchor identification than all the baselines, while using 10.2x less training time than the fastest baseline and 43.6 x fewer learnable parameters than the most lightweight baseline on average.

Desirable random graph models (RGMs) should (i) reproduce common patterns in real-world graphs (e.g., powerlaw degrees, small diameters, and high clustering), (ii) generate variable (i.e., not overly similar) graphs, and (iii) remain tractable to compute and control graph statistics. A common class of RGMs (e.g., Erdős-Rényi and stochastic Kronecker) outputs edge probabilities, so we need to realize (i.e., sample from) the output edge probabilities to generate graphs. Typically, the existence of each edge is assumed to be determined independently, for simplicity and tractability. However, with edge independency, RGMs provably cannot produce high subgraph densities and high output variability simultaneously. In this work, we explore RGMs beyond edge independence that can better reproduce common patterns while maintaining high tractability and variability. Theoretically, we propose an edge-dependent realization (i.e., sampling) framework called binding that provably preserves output variability, and derive closed-form tractability results on subgraph (e.g., triangle) densities. Practically, we propose algorithms for graph generation with binding and parameter fitting of binding. Our empirical results demonstrate that RGMs with binding exhibit high tractability and well reproduce common patterns, significantly improving upon edge-independent RGMs.

Higher-order interactions (HOIs) in complex systems, such as scientific collaborations, multi-protein complexes, and multi-user communications, are commonly modeled as hypergraphs, where each hyperedge (i.e., a subset of nodes) represents an HOI among the nodes. Given a hypergraph, hyperedge prediction aims to identify hyperedges that are either missing or likely to form in the future, and it has broad applications, including recommending interest-based social groups, predicting collaborations, and uncovering functional complexes in biological systems. However, the vast search space of hyperedge candidates (i.e., all possible subsets of nodes) poses a significant computational challenge, making naïve exhaustive search infeasible. As a result, existing approaches rely on either heuristic sampling to obtain constrained candidate sets or ungrounded assumptions on hypergraph structure to select promising hyperedges. In this work, we propose HyperSearch, a search-based algorithm for hyperedge prediction that efficiently evaluates unconstrained candidate sets, by incorporating two key components: (1) an empirically grounded scoring function derived from observations in real-world hypergraphs and (2) an efficient search mechanism, where we derive and use an anti-monotonic upper bound of the original scoring function (which is not anti-monotonic) to prune the search space. This pruning comes with theoretical guarantees, ensuring that discarded candidates are never better than the kept ones w.r.t. the original scoring function. In extensive experiments on 10 real-world hypergraphs across five domains, HyperSearch consistently outperforms state-of-the-art baselines, achieving higher accuracy in predicting new (i.e., not in the training set) hyperedges.

The message-passing paradigm of Graph Neural Networks often struggles with exchanging information across distant nodes typically due to structural bottlenecks in certain graph regions, a limitation known as over-squashing. To reduce such bottlenecks, graph rewiring, which modifies graph topology, has been widely used. However, existing graph rewiring techniques often overlook the need to preserve critical properties of the original graph, e.g., spectral properties. Moreover, many approaches rely on increasing edge count to improve connectivity, which introduces significant computational overhead and exacerbates the risk of over-smoothing. In this paper, we propose a novel graph-rewiring method that leverages spectral graph sparsification for mitigating over-squashing. Specifically, our method generates graphs with enhanced connectivity while maintaining sparsity and largely preserving the original graph spectrum, effectively balancing structural bottleneck reduction and graph property preservation. Experimental results validate the effectiveness of our approach, demonstrating its superiority over strong baseline methods in classification accuracy and retention of the Laplacian spectrum.

Combinatorial optimization (CO) is fundamental to several realworld applications, from logistics and scheduling to hardware design and resource allocation.Deep reinforcement learning (RL) has recently shown significant benefits in solving CO problems, reducing reliance on domain expertise and improving computational efficiency.However, the absence of a unified benchmarking framework leads to inconsistent evaluations, limits reproducibility, and increases engineering overhead, raising barriers to adoption for new researchers.To address these challenges, we introduce RL4CO, a unified and extensive benchmark with in-depth library coverage of 27 CO problem environments and 23 state-of-the-art baselines.Built on efficient software libraries and best practices in implementation, RL4CO features modularized implementation and flexible configurations of diverse environments, policy architectures, RL algorithms, and utilities with extensive documentation.RL4CO helps researchers build on existing successes while exploring and developing their own designs, facilitating the entire research process by decoupling science from heavy engineering.We finally provide extensive benchmark studies to inspire new insights and future work.RL4CO has already attracted numerous researchers in the community and is open-sourced at https://github.com/ai4co/rl4co 1 .

Adversarial attacks are allegedly unnoticeable. Prior studies have designed attack noticeability measures on graphs, primarily using statistical tests to compare the topology of original and (possibly) attacked graphs. However, we observe two critical limitations in the existing measures. First, because the measures rely on simple rules, attackers can readily enhance their attacks to bypass them, reducing their attack ''noticeability'' and, yet, maintaining their attack performance. Second, because the measures naively leverage global statistics, such as degree distributions, they may entirely overlook attacks until severe perturbations occur, letting the attacks be almost ''totally unnoticeable.''

Abstract Simplicial complexes are higher-order combinatorial structures which have been used to represent real-world complex systems. In this paper, we focus on the local patterns in simplicial complexes called simplets, a generalization of graphlets. We study the problem of counting simplets of a given size in a given simplicial complex. For this problem, we extend a sampling algorithm based on color coding, from graphs to simplicial complexes, with essential technical novelty. We theoretically analyze our proposed algorithm named SC3, showing its correctness, unbiasedness, convergence, and time/space complexity. Through extensive experiments on sixteen real-world datasets, we show the superiority of SC3 in terms of accuracy, speed, and scalability, compared to the baseline methods. We use the counts given by SC3 for simplicial complex analysis, especially for characterization, which is further used for simplicial complex clustering, where SC3 shows a strong ability of characterization with domain-based similarity. Additionally, we explore a variant of simplet counting (specifically, estimating the relative counts of simplets) under realistic scenarios where the entire simplicial complex is not provided at once but can only be partially accessed, for instance, through a limited number of API calls. For such scenarios, we propose a random-walk-based sampling algorithm, SCRW, and analyze its theoretical properties. In our experiments, SCRW requires, on average, $$16.5\times $$ 16.5 × less memory than SC3, while the speed-accuracy trade-offs provided by the two methods are comparable.

Hypergraphs are marked by complex topology, expressing higher-order interactions among multiple nodes with hyperedges, and better capturing the topology is essential for effective representation learning. Recent advances in generative self-supervised learning (SSL) suggest that hypergraph neural networks (HNNs) learned from generative self-supervision have the potential to effectively encode the complex hypergraph topology. Designing a generative SSL strategy for hypergraphs, however, is not straightforward. Questions remain with regard to its generative SSL task, connection to downstream tasks, and empirical properties of learned representations. In light of the promises and challenges, we propose a novel generative SSL strategy for hypergraphs. We first formulate a generative SSL task on hypergraphs, hyperedge filling, and highlight its theoretical connection to node classification. Based on the generative SSL task, we propose a hypergraph SSL method, HYPEBOY. HYPEBOY learns effective general-purpose hypergraph representations, outperforming 15 baseline methods across 11 benchmark datasets. To our knowledge, this is the first study on generative SSL on hypergraphs, and we demonstrate its theoretical and empirical strengths for hypergraph representation learning.

Combinatorial optimization (CO) is naturally discrete, making machine-learning techniques based on differentiable optimization inapplicable. Karalias & Loukas (2020) adapted the probabilistic method by Erdős & Spencer (1974), to incorporate CO into differentiable optimization. Their work ignited the research on unsupervised learning for CO, composed of two main components: probabilistic objectives and derandomization. However, each component confronts unique challenges. First, deriving objectives under complex conditions and constraints is nontrivial. Second, the derandomization process is underexplored, and the existing derandomization methods are either random sampling or naive rounding. In this work, we aim to tackle complex conditions in unsupervised CO. First, we concretize the targets for probabilistic objective construction and derandomization with theoretical justification. Then, for various complex conditions commonly involved in different CO problems, we derive nontrivial objectives and derandomization to meet the targets. Finally, we apply the derivations to various CO problems. Via extensive experiments on synthetic and real-world graphs, we validate the correctness of our derivations and show our empirical superiority w.r.t. both optimization quality and speed.

How would randomly shuffling feature vectors among nodes from the same class affect graph neural networks (GNNs)? The feature shuffle, intuitively, perturbs the dependence between graph topology and features (A-X dependence) for GNNs to learn from. Surprisingly, we observe a consistent and significant improvement in GNN performance following the feature shuffle. Having overlooked the impact of A-X dependence on GNNs, the prior literature does not provide a satisfactory understanding of the phenomenon. Thus, we raise two research questions. First, how should A-X dependence be measured, while controlling for potential confounds? Second, how does A-X dependence affect GNNs? In response, we (i) propose a principled measure for A-X dependence, (ii) design a random graph model that controls A-X dependence, (iii) establish a theory on how A-X dependence relates to graph convolution, and (iv) present empirical analysis on real-world graphs that align with the theory. We conclude that A-X dependence mediates the effect of graph convolution, such that smaller dependence improves GNN-based node classification.

Graph autoencoders (Graph-AEs) learn representations of given graphs by aiming to accurately reconstruct them. A notable application of Graph-AEs is graph-level anomaly detection (GLAD), whose objective is to identify graphs with anomalous topological structures and/or node features compared to the majority of the graph population. Graph-AEs for GLAD regard a graph with a high mean reconstruction error (i.e. mean of errors from all node pairs and/or nodes) as anomalies. Namely, the methods rest on the assumption that they would better reconstruct graphs with similar characteristics to the majority. We, however, report non-trivial counter-examples, a phenomenon we call reconstruction flip, and highlight the limitations of the existing Graph-AE-based GLAD methods. Specifically, we empirically and theoretically investigate when this assumption holds and when it fails. Through our analyses, we further argue that, while the reconstruction errors for a given graph are effective features for GLAD, leveraging the multifaceted summaries of the reconstruction errors, beyond just mean, can further strengthen the features. Thus, we propose a novel and simple GLAD method, named MUSE. The key innovation of MUSE involves taking multifaceted summaries of reconstruction errors as graph features for GLAD. This surprisingly simple method obtains SOTA performance in GLAD, performing best overall among 14 methods across 10 datasets.

How can we find meaningful clusters in a graph robustly against noise edges? Graph clustering (i.e., dividing nodes into groups of similar ones) is a fundamental problem in graph analysis with applications in various fields. Recent studies have demonstrated that graph neural network (GNN) based approaches yield promising results for graph clustering. However, we observe that their performance degenerates significantly on graphs with noise edges, which are prevalent in practice. In this work, we propose MetaGC for robust GNN-based graph clustering. MetaGC employs a decomposable clustering loss function, which can be rephrased as a sum of losses over node pairs. We add a learnable weight to each node pair, and MetaGC adaptively adjusts the weights of node pairs using meta-weighting so that the weights of meaningful node pairs increase and the weights of less-meaningful ones (e.g., noise edges) decrease. We show empirically that MetaGC learns weights as intended and consequently outperforms the state-of-the-art GNN-based competitors, even when they are equipped with separate denoising schemes, on five real-world graphs under varying levels of noise. Our code and datasets are available at https://github.com/HyeonsooJo/MetaGC.

Graph neural networks (GNNs) learn the representation of graph-structured data, and their expressiveness can be further enhanced by inferring node relations for propagation. Attention-based GNNs infer neighbor importance to manipulate the weight of its propagation. Despite their popularity, the discussion on deep graph attention and its unique challenges has been limited. In this work, we investigate some problematic phenomena related to deep graph attention, including vulnerability to over-smoothed features and smooth cumulative attention. Through theoretical and empirical analyses, we show that various attention-based GNNs suffer from these problems. Motivated by our findings, we propose AERO-GNN, a novel GNN architecture designed for deep graph attention. AERO-GNN provably mitigates the proposed problems of deep graph attention, which is further empirically demonstrated with (a) its adaptive and less smooth attention functions and (b) higher performance at deep layers (up to 64). On 9 out of 12 node classification benchmarks, AERO-GNN outperforms the baseline GNNs, highlighting the advantages of deep graph attention. Our code is available at https://github.com/syleeheal/AERO-GNN.

Graphs are a powerful mathematical model, and they are used to represent real-world structures in various fields. In many applications, real-world structures with high connectivity and robustness are preferable. For enhancing the connectivity and robustness of graphs, two operations, adding edges and anchoring nodes, have been extensively studied. However, merging nodes, which is a realistic operation in many scenarios (e.g., bus station reorganization, multiple team formation), has been overlooked. In this work, we study the problem of improving graph cohesiveness by merging nodes. First, we formulate the problem mathematically using the size of the k-truss, for a given k, as the objective. Then, we prove the NP-hardness and non-modularity of the problem. After that, we develop BATMAN, a fast and effective algorithm for choosing sets of nodes to be merged, based on our theoretical findings and empirical observations. Lastly, we demonstrate the superiority of BATMAN over several baselines, in terms of speed and effectiveness, through extensive experiments on fourteen real-world graphs.

Many real-world interactions (e.g., researcher collaborations and email communication) occur among multiple entities. These group interactions are naturally modeled as hypergraphs. In graphs, transitivity is helpful to understand the connections between node pairs sharing a neighbor, and it has extensive applications in various domains. Hypergraphs, an extension of graphs, are designed to represent group relations. However, to the best of our knowledge, there has been no examination regarding the transitivity of real-world group interactions. In this work, we investigate the transitivity of group interactions in real-world hypergraphs. We first suggest intuitive axioms as necessary characteristics of hypergraph transitivity measures. Then, we propose a principled hypergraph transitivity measure HyperTrans, which satisfies all the proposed axioms, with a fast computation algorithm Fast-HyperTrans. After that, we analyze the transitivity patterns in real-world hypergraphs distinguished from those in random hypergraphs. Lastly, we propose a scalable hypergraph generator THera. It reproduces the observed transitivity patterns by leveraging community structures, which are pervasive in real-world hypergraphs. Our code and datasets are available at https://github.com/kswoo97/hypertrans.

Simplicial complexes are higher-order combinatorial structures which have been used to represent real-world complex systems. In this paper, we concentrate on the local patterns in simplicial complexes called simplets, a generalization of graphlets. We formulate the problem of counting simplets of a given size in a given simplicial complex. For this problem, we extend a sampling algorithm based on color coding from graphs to simplicial complexes, with essential technical novelty. We theoretically analyze our proposed algorithm named SC3, showing its correctness, unbiasedness, convergence, and time/space complexity. Through the extensive experiments on sixteen real-world datasets, we show the superiority of SC3 in terms of accuracy, speed, and scalability, compared to the baseline methods. Finally, we use the counts given by SC3 for simplicial complex analysis, especially for characterization, which is further used for simplicial complex clustering, where SC3 shows a strong ability of characterization with domain-based similarity.

The optimization with orthogonality has been shown useful in training deep neural networks (DNNs). To impose orthogonality on DNNs, both computational efficiency and stability are important. However, existing methods utilizing Riemannian optimization or hard constraints can only ensure stability while those using soft constraints can only improve efficiency. In this paper, we propose a novel method, named Feedback Gradient Descent (FGD), to our knowledge, the first work showing high efficiency and stability simultaneously. FGD induces orthogonality based on the simple yet indispensable Euler discretization of a continuous-time dynamical system on the tangent bundle of the Stiefel manifold. In particular, inspired by a numerical integration method on manifolds called Feedback Integrators, we propose to instantiate it on the tangent bundle of the Stiefel manifold for the first time. In our extensive image classification experiments, FGD comprehensively outperforms the existing state-of-the-art methods in terms of accuracy, efficiency, and stability.