ClassContrast: Bridging the Spatial and Contextual Gaps for Node Representations

Graph Neural Networks (GNNs) have revolutionized the domain of graph representation learning by utilizing neighborhood aggregation schemes in many popular architectures, such as message passing graph neural networks (MPGNNs). This scheme involves iteratively calculating a node's representation vector by aggregating and transforming the representation vectors of its adjacent nodes. Despite their effectiveness, MPGNNs face significant issues, such as oversquashing, oversmoothing, and underreaching, which hamper their effectiveness. Additionally, the reliance of MPGNNs on the homophily assumption, where edges typically connect nodes with similar labels and features, limits their performance in heterophilic contexts, where connected nodes often have significant differences. This necessitates the development of models that can operate effectively in both homophilic and heterophilic settings. In this paper, we propose a novel approach, ClassContrast, grounded in Energy Landscape Theory from Chemical Physics, to overcome these limitations. ClassContrast combines spatial and contextual information, leveraging a physics-inspired energy landscape to model node embeddings that are both discriminative and robust across homophilic and heterophilic settings. Our approach introduces contrast-based homophily matrices to enhance the understanding of class interactions and tendencies. Through extensive experiments, we demonstrate that ClassContrast outperforms traditional GNNs in node classification and link prediction tasks, proving its effectiveness and versatility in diverse real-world scenarios.

TopER: Topological Embeddings in Graph Representation Learning

Graph embeddings play a critical role in graph representation learning, allowing machine learning models to explore and interpret graph-structured data. However, existing methods often rely on opaque, high-dimensional embeddings, limiting interpretability and practical visualization. In this work, we introduce Topological Evolution Rate (TopER), a novel, low-dimensional embedding approach grounded in topological data analysis. TopER simplifies a key topological approach, Persistent Homology, by calculating the evolution rate of graph substructures, resulting in intuitive and interpretable visualizations of graph data. This approach not only enhances the exploration of graph datasets but also delivers competitive performance in graph clustering and classification tasks. Our TopER-based models achieve or surpass state-of-the-art results across molecular, biological, and social network datasets in tasks such as classification, clustering, and visualization.

PROXI: Challenging the GNNs for Link Prediction

Over the past decade, Graph Neural Networks (GNNs) have transformed graph representation learning. In the widely adopted message-passing GNN framework, nodes refine their representations by aggregating information from neighboring nodes iteratively. While GNNs excel in various domains, recent theoretical studies have raised concerns about their capabilities. GNNs aim to address various graph-related tasks by utilizing such node representations, however, this one-size-fits-all approach proves suboptimal for diverse tasks. Motivated by these observations, we conduct empirical tests to compare the performance of current GNN models with more conventional and direct methods in link prediction tasks. Introducing our model, PROXI, which leverages proximity information of node pairs in both graph and attribute spaces, we find that standard machine learning (ML) models perform competitively, even outperforming cutting-edge GNN models when applied to these proximity metrics derived from node neighborhoods and attributes. This holds true across both homophilic and heterophilic networks, as well as small and large benchmark datasets, including those from the Open Graph Benchmark (OGB). Moreover, we show that augmenting traditional GNNs with PROXI significantly boosts their link prediction performance. Our empirical findings corroborate the previously mentioned theoretical observations and imply that there exists ample room for enhancement in current GNN models to reach their potential.