Higher-Order GNNs

Hypergraph Neural Networks (HNNs), designed to model higher-order relations beyond pairwise interactions, typically rely either on fixed structural weights or on normalised attention. Fixed weights can propagate misleading information in heterophilic settings, while normalisation makes attention coefficients competitive, in the sense that, in a message-passing framework, increasing the weight of one sender must reduce the weight of others in the same aggregation set. Our main contribution is the introduction of PANDA (Prior-guided AttentioNal Dual-path Architecture), a plug-in for two-stage message passing HNNs applicable to both undirected and directed settings. The main path interpolates between learned receiver-normalised attention and structural incidence priors, while a non-competitive (not normalised) auxiliary path lets each sender contribute its own transformed information. We also show that, with fixed structural coefficients, PANDA recovers a certain complex-valued convolution operator adopted in previous works. Across four HNNs spanning spatial and spectral methods in both directed and undirected settings, plugging PANDA in yields an average improvement of 5.18 percentage points across eight real-world benchmark datasets. The code is available at https://github.com/jainris/panda.

Actuator degradation turns quadruped locomotion into a coordination problem requiring joints to compensate for lost actuation. Prior work suggests that morphology-aware graph policies improve learning and generalization under body perturbations. We ask whether these benefits can be strengthened by explicitly modeling higher-order mechanical structure. We represent the Unitree Go1 as a cell complex with limb- and body-level rank-2 cells and apply Hodge-based message passing. Under degradation training, the node-edge-face Hodge actor achieves the highest return on unseen actuator degradations, with higher survival and lower velocity-tracking error. These results support higher-order morphology as a useful inductive bias for whole-body compensation under actuator degradation.

Higher-order models (e.g., hypergraph neural networks) often outperform lower-order baselines on hypergraph learning benchmarks, and their advantages are commonly attributed to their ability to exploit higher-order information. However, better performance alone does not establish this explanation. We therefore ask: Do higher-order models win for higher-order reasons? To investigate this question, we introduce a controlled performance-attribution framework that perturbs higher-order information while preserving the lower-order, i.e., pairwise, information. Across 25 commonly used hypergraph learning benchmarks spanning three tasks, we frequently observe an intriguing pattern: higher-order models originally outperform lower-order baselines, yet retain most of their advantage after perturbation. This suggests that much of the observed advantage remains achievable without the higher-order information. We then investigate potential lower-order explanations for these remaining gaps. We find that simple additions to a lower-order baseline, e.g., richer pairwise weighting, more steps of pairwise feature propagation, and normalization, reduce the remaining performance gaps, supporting lower-order explanations for part of the observed advantage. Our analysis calls for the hypergraph learning community to rethink performance attribution by distinguishing performance gains from their explanations, adopt stronger lower-order baselines, and use suitable benchmarks that better test the value of higher-order information.

Molecular learning models are strongly shaped by their underlying representations. Yet standard sequential and graph formalisms struggle to explicitly encode higher-order topology, such as ring systems and recurring motifs. Existing higher-order representations can capture these structures directly, but they are often computationally demanding and difficult to decode into valid molecules. Here, we introduce Higher-order Grammar Representation (HGR), a principled, topology-aware framework that lifts molecules to combinatorial complexes and parses each complex into a compact sequence of production rules under a context-free higher-order grammar. By serialising higher-order topology into rule sequences, HGR makes these structures directly compatible with standard sequence models, avoiding the computational overhead of explicit higher-order encodings while preserving topological expressiveness. To reduce benchmark bias towards simple ring systems, we construct RingDiv, a ring-enriched benchmark containing 1.18 million molecules, including the curated RingDiv300k subset, and introduce the ring diversity index (RDI) to quantify ring-system coverage. In molecular generation, HGR-based models uniquely combine 100% validity by construction with leading distributional alignment, ranking first in FCD on all five generation benchmarks. In representation learning, HGR-FM achieves the highest mean AUC across seven MoleculeNet benchmarks under both transfer protocols, improving on the strongest baseline by 8.3 and 3.3 AUC points under probing and full fine-tuning, respectively. Collectively, these results establish HGR as an efficient higher-order representation for molecular generation and transferable representation learning.

Higher-order couplings enhance the expressive power of hypergraph neural networks (HGNNs), but they also intensify representation collapse in deep propagation due to strong multi-way feature mixing. This work investigates hypergraph oversmoothing from a dynamical-systems perspective and develops a reaction--diffusion framework for depth-resistant hypergraph learning. By defining hypergraph gradient and divergence operators, we interpret message passing as an incidence-level diffusion process. The analysis of pure diffusion shows that its continuous semiflow exponentially contracts the null-mode-free component of node representations and drives the Dirichlet energy to zero, revealing hypergraph oversmoothing as an intrinsic transverse-energy dissipation phenomenon. Motivated by this analysis, we propose Hypergraph Neural Reaction--Diffusion (HNRD), which introduces a reaction mechanism acting on the transverse component to compensate diffusion-induced dissipation and stabilize discriminative variations. We establish global well-posedness of the proposed dynamics and prove that the null-mode-free Dirichlet energy remains bounded away from zero. A forward-Euler discretization provides a practical HNRD layer with a stability condition for deep propagation. Experiments on benchmark and synthetic heterophilic hypergraphs demonstrate that HNRD consistently improves over representative hypergraph baselines. Depth, robustness, and efficiency analyses further show that HNRD preserves stable performance and nonzero Dirichlet energy under deep propagation and perturbations. These results provide a principled dynamical framework for designing deep hypergraph architectures that maintain higher-order expressiveness without representation collapse.

Graph neural networks (GNNs) are limited to modeling pairwise interactions, while higher-order models based on cell complexes achieve greater expressivity but often suffer from poor scalability. We introduce simplified and factored cellular Weisfeiler Leman tests (sCWL and fCWL), which preserve the expressivity of the CWL test while improving computational efficiency. We further introduce the maximal clique complex, enabling scalable CWNs with reduced time and memory complexity while retaining strong empirical performance. To avoid explicit clique enumeration, we propose CliqueWalk, a biased random walk that samples maximal cliques and scales linearly with graph size. These contributions yield a scalable topological learning framework for higher-order graph representation.

Hypergraphs provide a natural framework to model higher-order interactions in scientific, social, and biological systems. Hypergraph neural networks (HGNNs) aim to learn from such data, yet it remains unclear which higher-order structures these models can represent. We show that hypergraph expressivity is governed by which small patterns an architecture can detect and count. We formalize this via homomorphism densities, which measure how often a structural motif appears in a hypergraph. Combining classical homomorphism-count completeness with invariant approximation, we show that homomorphism densities generate all continuous hypergraph invariants and organize them into a strict hierarchy indexed by hypertree width. This yields a Width Wall: a fundamental architectural limit beyond which no hidden dimension, training procedure or fixed-depth HGNN can represent invariants requiring wider patterns. Our framework provides a unified characterization of 15 HGNN architectures, precisely identifies information lost by clique expansion, and motivates density-aware models that extend expressivity beyond bounded-width message passing. We experimentally validate this finding on an APPLICATION NODE CLASSIFICATION SUITE of real-world hypergraphs, where the Width Wall predicts when graph-reduction baselines fail and when density features help.

After a somewhat rocky start, geometry and topology have established a foothold in machine learning. Message passing, either on graphs or higher-order complexes, is one of the main drivers of geometric deep learning, and paradigms that were once considered to be firmly in the realm of the abstract-like sheaves-have been "tamed" to serve as novel inductive biases for model architectures in topological deep learning. The veritable diversity of models, however, is in stark contrast to the scarcity of suitable benchmark datasets. As a result, researchers often resort to lifting existing graph datasets to include higher-order information. In this opinion paper, I want to encourage the community to also source new datasets, which may be used to prop up the foundations of our research field.

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

Graph neural tangent kernels give a principled infinite-width theory for graph neural networks, but inherit a basic limitation of graph models: they see only pairwise structure. Many relational systems contain higher-order interactions that are more naturally represented by simplicial complexes. We introduce the Topological Neural Tangent Kernel (TopoNTK), an infinite-width kernel for simplicial message passing on edge features. TopoNTK combines lower Hodge interactions, capturing graph-like coupling through shared vertices, with upper Hodge interactions, capturing coupling through filled simplices. This makes the kernel sensitive to topology invisible to graph kernels, allowing complexes with the same graph but different filled simplices to induce different kernels. Beyond expressivity, the Hodge structure gives the kernel an interpretable learning geometry. Edge signals decompose into gradient-like, harmonic, and local circulation components, and the spectrum of the TopoNTK determines how quickly each component is learned. This yields a topological form of spectral bias: components aligned with large-eigenvalue modes are learned quickly, while global harmonic modes, retained through the residual channel, often lie at smaller eigenvalues and are learned more slowly. We prove expressivity, Hodge-alignment, spectral learning, and stability properties, and validate them on synthetic simplicial tasks and DBLP higher-order link prediction. The results show that topology is not merely extra structure; it can provide coordinates that make relational learning more faithful, interpretable, and effective.

Digital health research has advanced dynamic graph-based disease models, topological learning on simplicial complexes, and multimodal mixture-of-experts architectures, but these strands remain largely disconnected. We propose Graph Vector Field (GVF), a framework that models health risk as a vector-valued field on time-varying simplicial complexes, coupling discrete differential-geometric operators with modality-structured mixture-of-experts. Risk is represented as a vector-valued cochain whose evolution is parameterised with Hodge Laplacians and discrete exterior calculus operators, yielding a Helmholtz-Hodge decomposition into potential-driven (exact), circulation-like (coexact), and topologically constrained (harmonic) components linked to interpretable propagation, cyclic, and persistent risk mechanisms. Multimodal inputs from wearable sensors, behavioural/environmental context, and clinical/genomic data are incorporated through a bundle-structured mixture-of-experts in which modality-specific latent spaces are attached as fibres to the base complex. This separates modality-specific from shared contributions and offers a principled route toward modality-level identifiability. GVF integrates geometric dynamical systems, higher-order topology (enforced indirectly via geometric regularisation and Hodge decomposition), and structured multimodal fusion into a single framework for interpretable, modality-resolved risk modelling. This paper develops the mathematical foundations, architectural design, and formal guarantees; empirical validation is the subject of ongoing work.

Surgical Scene Graphs abstract the complexity of surgical operating rooms (OR) into a structure of entities and their relations, but existing paradigms suffer from strictly dyadic structural limitations. Frameworks that predominantly rely on pairwise message passing or tokenized sequences flatten the manifold geometry inherent to relational structures and lose structure in the process. We introduce TopoOR, a new paradigm that models multimodal operating rooms as a higher-order structure, innately preserving pairwise and group relationships. By lifting interactions between entities into higher-order topological cells, TopoOR natively models complex dynamics and multimodality present in the OR. This topological representation subsumes traditional scene graphs, thereby offering strictly greater expressivity. We also propose a higher-order attention mechanism that explicitly preserves manifold structure and modality-specific features throughout hierarchical relational attention. In this way, we circumvent combining 3D geometry, audio, and robot kinematics into a single joint latent representation, preserving the precise multimodal structure required for safety-critical reasoning, unlike existing methods. Extensive experiments demonstrate that our approach outperforms traditional graph and LLM-based baselines across sterility breach detection, robot phase prediction, and next-action anticipation

Graph Neural Networks (GNNs) face fundamental limitations in expressivity and capturing structural heterogeneity. Standard message-passing architectures are constrained by the 1-dimensional Weisfeiler-Leman (1-WL) test, unable to distinguish graphs beyond degree sequences, and aggregate information uniformly from neighbors, failing to capture how nodes occupy different structural positions within higher-order patterns. While methods exist to achieve higher expressivity, they incur prohibitive computational costs and lack unified frameworks for flexibly encoding diverse structural properties. To address these limitations, we introduce Invariant-Stratified Propagation (ISP), a framework comprising both a novel WL variant (ISP-WL) and its efficient neural network implementation (ISPGNN). ISP stratifies nodes according to graph invariants, processing them in hierarchical strata that reveal structural distinctions invisible to 1-WL. Through hierarchical structural heterogeneity encoding, ISP quantifies differences in nodes' structural positions within higher-order patterns, distinguishing interactions where participants occupy different roles from those with uniform participation. We provide formal theoretical analysis establishing enhanced expressivity beyond 1-WL, convergence guarantees, and inherent resistance to oversmoothing. Extensive experiments across graph classification, node classification, and influence estimation demonstrate consistent improvements over standard architectures and state-of-the-art expressive baselines.

Learning algorithmic computation often requires explicit relational intermediate states, yet many graph processors maintain their primary states on individual entities. We introduce \fnet and Pivotal Attention (PA), which maintain ordered pair states and update a target relation $(i,k)$ by attending over candidates formed from $(i,j)$ and $(j,k)$ for every pivot $j$. Motivated by the pair-and-pivot structure of Floyd--Warshall, PA learns relation composition and pivot weighting in parallel rather than executing its ordered min-plus recurrence. The \kfnet{k} framework extends this operation to ordered $k$-tuples, with Self-Attention and PA as its $k=1$ and $k=2$ cases at the attention-operation level. Under atomic tuple initialization and invariant readout, we show that \kfnet{k} is no more graph-discriminative than k-FWL; on BREC, each evaluated variant matches the success set of its corresponding WL reference. \fnet further achieves 96.64% mean accuracy under the reported CLRS-30 protocol and a 99.8% optimality rate with 10 samples on held-out non-metric TSP instances.