相关论文: Graph kernels based on tree patterns for molecules

While a common assumption in graph signal analysis is the smoothness of the signals or the band-limitedness of their spectrum, in many instances the spectrum of real graph data may be concentrated at multiple regions of the spectrum,…

Most graph kernels are an instance of the class of $\mathcal{R}$-Convolution kernels, which measure the similarity of objects by comparing their substructures. Despite their empirical success, most graph kernels use a naive aggregation of…

Several algorithmic meta-theorems on kernelization have appeared in the last years, starting with the result of Bodlaender et al. [FOCS 2009] on graphs of bounded genus, then generalized by Fomin et al. [SODA 2010] to graphs excluding a…

In recent years, kernel methods are widespread in tasks of similarity measuring. Specifically, graph kernels are widely used in fields of bioinformatics, chemistry and financial data analysis. However, existing methods, especially entropy…

We propose a novel random walk-based algorithm for unbiased estimation of arbitrary functions of a weighted adjacency matrix, coined universal graph random features (u-GRFs). This includes many of the most popular examples of kernels…

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…

We propose a representation of graph as a functional object derived from the power iteration of the underlying adjacency matrix. The proposed functional representation is a graph invariant, i.e., the functional remains unchanged under any…

Tree kernels have demonstrated their ability to deal with hierarchical data, as the intrinsic tree structure often plays a discriminative role. While such kernels have been successfully applied to various domains such as nature language…

For a graph representation of a dataset, a straightforward normality measure for a sample can be its graph degree. Considering a weighted graph, degree of a sample is the sum of the corresponding row's values in a similarity matrix. The…

Graph neural networks (GNNs) are a class of neural networks that allow to efficiently perform inference on data that is associated to a graph structure, such as, e.g., citation networks or knowledge graphs. While several variants of GNNs…

There has been a lot of recent interest in mining patterns from graphs. Often, the exact structure of the patterns of interest is not known. This happens, for example, when molecular structures are mined to discover fragments useful as…

Graph kernels are widely used for measuring the similarity between graphs. Many existing graph kernels, which focus on local patterns within graphs rather than their global properties, suffer from significant structure information loss when…

Multi-kernel learning (MKL) has been widely used in function approximation tasks. The key problem of MKL is to combine kernels in a prescribed dictionary. Inclusion of irrelevant kernels in the dictionary can deteriorate accuracy of MKL,…

Most state-of-the-art graph kernels only take local graph properties into account, i.e., the kernel is computed with regard to properties of the neighborhood of vertices or other small substructures. On the other hand, kernels that do take…

In this paper, we propose a novel graph kernel, namely the Quantum-based Entropic Subtree Kernel (QESK), for Graph Classification. To this end, we commence by computing the Average Mixing Matrix (AMM) of the Continuous-time Quantum Walk…

Random walk kernels have been introduced in seminal work on graph learning and were later largely superseded by kernels based on the Weisfeiler-Leman test for graph isomorphism. We give a unified view on both classes of graph kernels. We…

Real data collected from different applications that have additional topological structures and connection information are amenable to be represented as a weighted graph. Considering the node labeling problem, Graph Neural Networks (GNNs)…

Graph classification is a significant problem in many scientific domains. It addresses tasks such as the classification of proteins and chemical compounds into categories according to their functions, or chemical and structural properties.…

Provenance is a record that describes how entities, activities, and agents have influenced a piece of data; it is commonly represented as graphs with relevant labels on both their nodes and edges. With the growing adoption of provenance in…

In this paper, we propose an approach for Relationship Extraction (RE) based on labeled graph kernels. The kernel we propose is a particularization of a random walk kernel that exploits two properties previously studied in the RE…