Authors: Junyou Zhu, Langzhou He, Fenying Cai, Christian Nauck, Ping Xiong, Chao Gao, Philip S. Yu, Klaus-Robert Müller, +2 more
Organizations: Department of Complexity Science, Potsdam Institute for Climate Impact Research, 14473 Potsdam, Germany · Machine Learning Group, Technical University of Berlin, 10587 Berlin, Germany · Department of Computer Science, University of Illinois at Chicago, Chicago, IL 60607, USA · School of Artificial Intelligence, Optics and Electronics (iOPEN), Northwestern Polytechnical University, Xi’an 710072, China · Berlin Institute for the Foundations of Learning and Data (BIFOLD), 10587 Berlin, Germany · Department of Artificial Intelligence, Korea University, Seoul 136-713, South Korea · Max Planck Institute for Informatics, 66123 Saarbrücken, Germany · Research Institute of Intelligent Complex Systems, Fudan University, Shanghai 200433, China · Department of Physics, Humboldt University Berlin, 12489 Berlin, Germany
In deep graph neural networks, increasing depth enlarges the receptive field but often leads to over-smoothing, where node representations tend to align. We develop a unified, mode-wise stability framework for deep GNN propagation that provides a principled characterization of over-smoothing. By interpreting layer depth as time and layer updates as graph-coupled dynamics, over-smoothing can be understood as an undesirable dynamical synchronization of features, for which the master stability curve provides a theoretical tool to assess the stability of synchrony. Guided by this theory, we further propose Stability-Shaped Deep Graph Learning (SDGL) to mitigate over-smoothing in deep GNNs. SDGL has two complementary instantiations: one induces controlled Turing instability to replace synchronization with spatial pattern formation, and the other maintains stable near-critical propagation. Experiments on diverse node- and graph-level benchmarks demonstrate the improved depth scaling and consistent accuracy gains over strong baselines, including graphs exhibiting long-range dependencies.
Figures & tables
Fig. 1: (a) Over-smoothing as synchronization: node representations H collapse toward a shared state and deviations from synchrony shrink in the middle panel. (b) Our master-stability view: the curve Λ(μ) shows how each graph frequency μ is damped or amplified. Heat-kernel diffusion is strongly contractive at high frequencies (I), our SDGL-DI opens a band-limited amplification window (II), and SDGL-NC remains stable but near-critical (III).
Fig. 2: Overview of our theory. (a) A deep GNN can be viewed as local update f coupled by graph mixing G . (b) We study over-smoothing by tracking the deviation from an all-nodes-equal state H⋆ : ΔH(t)=H(t)−H⋆ ; over-smoothing means ∥ΔH(t)∥→0 as depth grows. (c) Linearizing at H⋆ and diagonalizing G turn the coupled system into independent graph-frequency modes ξ˙k=(J−μkC)ξk . (d) The master stability curve Λ(μ) predicts per-mode growth/decay and highlights three behaviors: (I) strong decay (diffusion over-smoothing), (II) band-limited growth (patterning), and (III) weak decay (near-critical, deep but stable).
Fig. 3: Qualitative dynamics analysis. Starting from random noise, we run 150 layers and visualize the resulting scalar field with a shared color scale. GCN collapses toward a near-constant field (over-smoothing). Our SDGL-DI produces sharp Turing-like patterns via diffusion-induced instability. SDGL-NC preserves non-trivial variation under stable near-critical propagation.
Dataset
Cora
CiteSeer
PubMed
Coauthor-CS
Computers
Photo
GAT
83.03±0.72
72.53±0.54
79.0±0.30
89.51±0.54
86.90±0.32
92.56±0.40
GCN
81.53±0.53
70.32±0.58
79.04±0.37
90.98±0.42
86.49±0.51
92.42±0.23
GraphSAGE
79.37±1.70
67.31±1.63
75.52±2.19
90.62±0.42
76.42±7.60
88.71±2.68
SAN
77.98±1.31
66.30±0.88
74.68±0.81
94.51±0.15
89.93±0.16
94.86±0.10
GTN
78.60±1.72
68.80±1.69
76.90±0.77
−
−
−
GRAND
82.83±1.31
70.26±1.46
78.89±1.96
90.10±0.78
82.79±0.54
91.51±0.41
TABLE I: Classification accuracy (%) on homophilic datasets. We report mean ± std. Best in bold, second-best underlined. “–” denotes data that is out of memory or not included in the original paper
Dataset
#V
#E
#Features
#Classes
Transductive node classification
Cora
2,708
10,556
1,433
7
CiteSeer
3,327
9,104
3,703
6
PubMed
19,717
88,648
500
3
Amazon-Computers
13,752
491,722
767
10
Amazon-Photo
7,650
238,162
745
8
TABLE II: Dataset statistics. For node classification, we report the number of nodes (#V), edges (#E), input feature dimension, and classes. For FakeNewsNet graph classification, we report the corresponding statistics after preprocessing.
Dataset
Actor
Squirrel
Chameleon
GAT
29.05±0.80
30.08±1.03
53.22±1.56
GCN
28.38±0.96
28.87±1.55
49.32±1.88
GraphSAGE
34.88±1.19
36.90±1.03
48.03±2.22
SAN
32.94±0.92
37.00±1.28
51.80±1.95
GTN
35.42±1.50
36.45±1.72
55.84±4.08
GCNII
33.80±1.41
38.74±1.20
59.14±3.49
TABLE III: Classification accuracy (%) on heterophilic datasets. We report mean ± std.
Fig. 4: Accuracy as a function of layer number on two representative node classification benchmarks. (a) Homophilic dataset: Photo. (b) Heterophilic dataset: Chameleon. GCN and GAT degrade substantially as depth increases, whereas both SDGL variants remain stable and competitive even at 30–60 layers. This supports our claim that stability shaping improves depth scaling under both homophilic and heterophilic graph conditions.
Fig. 5: Depth evolution of Dirichlet energy E(H(n)) in log scale from random initialization over 100 layers. GCN and GAT rapidly drive E(H(n)) toward 0 , indicating over-smoothing, while our SDGL-NC keeps E nearly constant and our SDGL-DI increases E and then levels off, consistent with near critical propagation and band-limited amplification.
Fig. 6: Validation of near critical propagation. Spectral gain profiles of our SDGL-NC compared with a diffusion-only heat kernel on Actor and Cora. Left panels plot the spectral radius ρ(T(μ)) , and right panels plot the depth-amplified gain ρ(T(μ))L with L=15 . Our SDGL-NC stays closer to the critical boundary ρ=1 and retains substantially larger deep gain across frequencies, while the heat kernel rapidly suppresses nontrivial modes.
Layers
SDGL-NC (Ours)
SDGL-DI (Ours)
GCN
GAT
3
0.196
0.195
0.113
1.826
10
0.203
0.201
0.229
9.187
30
0.224
0.216
0.559
30.220
60
0.255
0.239
1.054
61.770
TABLE VI: Trainable parameter counts (in millions) as a function of depth on Photo. For all models, we fix the hidden width (and the number of attention heads for GAT) and vary only the number of propagation layers.
Appendix figures & tables1 asset
Supplementary material from the paper’s appendix.
Appendix
SDGL-DI
SDGL-NC
Dataset
Number of layers L
d
Dropout p
lr
Number of layers L
d
Dropout p
lr
Node classification (homophilic)
Cora
15
128
0.39
0.0031
15
128
0.39
0.0094
CiteSeer
10
512
0.40
0.0026
8
64
0.40
0.0020
PubMed
10
256
0.36
0.0044
10
128
0.39
0.0031
Coauthor-CS
8
128
0.52
0.0020
8
128
0.40
0.0020
Appendix
TABLE VII: Hyperparameter disclosure for SDGL across datasets. L is the number of layers, d is the hidden width per field (so the output width is 2d ), p is the dropout rate, and lr is the learning rate.
Oversmoothing is a fundamental limitation of deep graph neural networks (GNNs), where repeated message passing causes node representations to become increasingly similar, eventually collapsing toward a low-dimensional subspace. This phenomenon limits the effective depth of message-passing architectures and motivates the search for mechanisms that preserve representation diversity. In this paper, we study a recurrent graph neural network in which independent Gaussian noise is injected after every propagation step and analyze the resulting architecture as a stochastic dynamical system. Under a standard global contraction assumption on the deterministic update, we prove that the hidden representations form a geometrically ergodic Markov chain admitting a unique invariant probability measure. Our main theoretical result establishes an explicit positive lower bound on the expected stationary Dirichlet energy, proportional to both the noise variance and the spectral gap of the underlying graph. Consequently, the stationary representations cannot collapse onto the constant manifold, providing a rigorous guarantee that asymptotic oversmoothing is prevented in the sense of non-vanishing Dirichlet energy. Our analysis reveals persistent stochastic perturbations as a fundamentally different mechanism for combating oversmoothing, complementing existing deterministic approaches based on residual connections, normalization, and graph rewiring. Finally, numerical experiments on both linear and nonlinear recurrent graph neural networks closely match the theoretical predictions, illustrating the emergence of a stationary distribution and the predicted dependence of the limiting Dirichlet energy on the noise intensity.
Mostafa Haghir Chehreghani
Department of Computer Engineering Amirkabir University of Technology (Tehran Polytechnic) Tehran, Iran
Deep Graph Neural Networks (GNNs) are essential for capturing complex dependencies in graph-structured data. However, scaling GNNs to depth remains challenging, as stacking layers leads to representation collapse and diminishing sensitivity due to repeated aggregation. While Neural Sheaf Diffusion (NSD) provides strong theoretical guarantees against such collapse, these guarantees do not translate to practice: as depth increases, the disagreement signal of the sheaf Laplacian vanishes, limiting the contribution of deeper layers. We identify mechanisms that hinder NSD effectiveness at depth and propose \emph{Deep Neural Sheaf Diffusion} (DNSD), which replaces the sheaf Laplacian with a sheaf adjacency operator to maintain informative signals across layers. This is complemented by normalization, odd nonlinearities, and gating. To provide a principled explanation of the expected performance improvement, we contrast sheaf diffusion to graph attention mechanisms, highlighting that DNSD replaces scalar attention scores with matrix-valued edge functions and normalizes node representations rather than attention scores. We demonstrate empirically that DNSD effectively utilizes deep aggregation in graph tasks, outperforming GNN and NSD baselines with up to 30pp accuracy on synthetic long-range datasets, and consistently outperforming them on real-world benchmarks. These results position sheaf-based architectures as a promising building block for graph foundation models by supporting effective deep architectures.
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.
Zhiheng Zhou, Mengyao Zhou, Yancheng Chen +3
School of Mathematics and Statistics, Shandong University, Weihai, Shandong 264209, China · Academy of Mathematics and Systems Science, Chinese Academy of Sciences and also with the University of Chinese Academy of Sciences, Beijing 100190, China