相关论文: The Multiscale Laplacian Graph Kernel

Multi-output Gaussian processes (MOGPs) have been introduced to deal with multiple tasks by exploiting the correlations between different outputs. Generally, MOGPs models assume a flat correlation structure between the outputs. However,…

Many algorithms for ranked data become computationally intractable as the number of objects grows due to the complex geometric structure induced by rankings. An additional challenge is posed by partial rankings, i.e. rankings in which the…

Biological and cellular systems are often modeled as graphs in which vertices represent objects of interest (genes, proteins, drugs) and edges represent relational ties among these objects (binds-to, interacts-with, regulates). This…

Graph kernel is a powerful tool measuring the similarity between graphs. Most of the existing graph kernels focused on node labels or attributes and ignored graph hierarchical structure information. In order to effectively utilize graph…

While the celebrated graph neural networks yield effective representations for individual nodes of a graph, there has been relatively less success in extending to the task of graph similarity learning. Recent work on graph similarity…

We propose a graph spectrum-based Gaussian process for prediction of signals defined on nodes of the graph. The model is designed to capture various graph signal structures through a highly adaptive kernel that incorporates a flexible…

In this paper, we introduce heat kernel coupling (HKC) as a method of constructing multimodal spectral geometry on weighted graphs of different size without vertex-wise bijective correspondence. We show that Laplacian averaging can be…

The graph Laplacian regularization term is usually used in semi-supervised representation learning to provide graph structure information for a model $f(X)$. However, with the recent popularity of graph neural networks (GNNs), directly…

Subgraph isomorphism counting is known as #P-complete and requires exponential time to find the accurate solution. Utilizing representation learning has been shown as a promising direction to represent substructures and approximate the…

Accurate prediction of molecular properties is essential in drug discovery and related fields. However, existing graph neural networks (GNNs) often struggle to simultaneously capture both local and global molecular structures. In this work,…

As they carry great potential for modeling complex interactions, graph neural network (GNN)-based methods have been widely used to predict quantum mechanical properties of molecules. Most of the existing methods treat molecules as molecular…

Graph-level regression underpins many real-world applications, yet public benchmarks remain heavily skewed toward molecular graphs and citation networks. This limited diversity hinders progress on models that must generalize across both…

The Weisfeiler-Lehman graph kernels are among the most prevalent graph kernels due to their remarkable time complexity and predictive performance. Their key concept is based on an implicit comparison of neighborhood representing trees with…

Recent work in graph neural networks (GNNs) has led to improvements in molecular activity and property prediction tasks. Unfortunately, GNNs often fail to capture the relative importance of interactions between molecular substructures, in…

Constructing the adjacency graph is fundamental to graph-based clustering. Graph learning in kernel space has shown impressive performance on a number of benchmark data sets. However, its performance is largely determined by the chosen…

Observational data usually comes with a multimodal nature, which means that it can be naturally represented by a multi-layer graph whose layers share the same set of vertices (users) with different edges (pairwise relationships). In this…

Graph classification has recently received a lot of attention from various fields of machine learning e.g. kernel methods, sequential modeling or graph embedding. All these approaches offer promising results with different respective…

We uncover the global organization of clustering in real complex networks. As it happens with other fundamental properties of networks such as the degree distribution, we find that real networks are neither completely random nor ordered…

Large language models (LLMs) have achieved great success in many fields, and recent works have studied exploring LLMs for graph discriminative tasks such as node classification. However, the abilities of LLMs for graph generation remain…

Graph connection Laplacian (GCL) is a modern data analysis technique that is starting to be applied for the analysis of high dimensional and massive datasets. Motivated by this technique, we study matrices that are akin to the ones…