Graph Neural Networks (GNNs) are widely used on graph-structured data, but most suffer from two key weaknesses. First, message passing behaves as a low-pass filter under the homophily assumption, leading to poor performance on heterophilic graphs. Second, stacking layers drives node features toward constants, causing over-smoothing. Existing methods usually address these issues separately, while the few joint solutions rely largely on empirical heuristics, and many over-smoothing remedies sacrifice model expressiveness. We propose \textbf{CTQW-GNN}, a GNN based on Continuous-Time Quantum Walks (CTQW), to address both issues with theoretical justification. Its design exploits two properties of the CTQW propagator $e^{-\mathrm{i}Ht}$. First, it is unitary and has eigenvalues on the unit circle, so no frequency component is damped, counteracting the low-pass bias. Second, unitarity preserves feature norms and prevents the Dirichlet energy from decaying exponentially with depth, thereby mitigating over-smoothing. CTQW-GNN combines three complementary aggregation modules. \textit{CTQW-based Aggregation} evolves node features through the unitary propagator, preserving mid- and high-frequency signals for heterophilic graphs while preventing Dirichlet-energy collapse. \textit{CTQW-Attention Aggregation} constructs a multi-hop neighbor graph from CTQW amplitudes and applies attention over it, enabling access to distant homophilic nodes missed by single-hop aggregation. \textit{LF Aggregation} uses a standard low-pass GAT branch to retain strong performance on homophilic graphs, where pure CTQW aggregation can be suboptimal. We further provide a spectral-gap analysis explaining energy preservation and a Lieb--Robinson-type bound that gives a principled rule for selecting the walk time $t$.
Graph Neural Networks (GNNs) suffer from two fundamental limitations: over-smoothing, where node representations become indistinguishable with depth, and over-squashing, where long-range information is compressed through limited message-passing channels. Existing metrics such as Dirichlet energy provide global characterizations of over-smoothing but lack the resolution to analyze node-level behavior and guide architectural improvements. In this paper, we propose LEED (Local Embedding Evolution Distance), a novel local metric that quantifies over-smoothing by tracking the evolution of individual node embeddings across layers. By operating at the node level, LEED enables fine-grained analysis of representation dynamics during training, revealing heterogeneous over-smoothing patterns that are invisible to global energy-based measures. This locality induces informative node importance scores, interpreted as embedding-driven centrality measures. We leverage LEED to design a more efficient strategy for virtual node selection. Unlike existing approaches that depend on multiple heuristic centrality measures, our method uses LEED as a unique criterion to guide the construction of Local Virtual Nodes to mitigate over-squashing. Experiments show that LEED provides more informative diagnostics than Dirichlet energy while preserving global evaluation, and enables more effective virtual node integration, improving GNN performance across datasets.
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.
Time series forecasting often suffers from over-smoothing, especially when future dynamics are multi-modal. Forecasts may follow the coarse trend of the observed future, but fail to preserve sharp changes, oscillations, turning points, and regime transitions that define plausible dynamic evolution. In this work, we revisit over-smoothing from the perspective of latent dynamical mode compression: under partial observation and single-realization supervision, multiple plausible future modes can be weakened, merged, or averaged during forecasting. Based on this view, we propose Dirichlet-Guided Group Forecasting (DGF), a mode-preserving forecasting framework that explicitly models multiple mode-conditioned predictive distributions and uncertainty over their selection probabilities. DGF uses a Dirichlet-guided hierarchical sampling mechanism and reward-based optimization to encourage forecasts that are accurate, dynamically consistent, and mode-distinct. Extensive experiments on real-world forecasting benchmarks show that DGF reduces over-smoothing while improving forecasting accuracy, diversity, and dynamical consistency.