相关论文: Weisfeiler-Lehman Embedding for Molecular Graph Ne…

We consider feature representation learning problem of molecular graphs. Graph Neural Networks have been widely used in feature representation learning of molecular graphs. However, most existing methods deal with molecular graphs…

Malware detection has become a major concern due to the increasing number and complexity of malware. Traditional detection methods based on signatures and heuristics are used for malware detection, but unfortunately, they suffer from poor…

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…

Modern neuroimaging techniques, such as diffusion tensor imaging (DTI) and functional magnetic resonance imaging (fMRI), enable us to model the human brain as a brain network or connectome. Capturing brain networks' structural information…

We present Graph Random Neural Features (GRNF), a novel embedding method from graph-structured data to real vectors based on a family of graph neural networks. The embedding naturally deals with graph isomorphism and preserves the metric…

Recent progress in Graph Neural Networks (GNNs) has greatly enhanced the ability to model complex molecular structures for predicting properties. Nevertheless, molecular data encompasses more than just graph structures, including textual…

Learning low-dimensional numerical representations from symbolic data, e.g., embedding the nodes of a graph into a geometric space, is an important concept in machine learning. While embedding into Euclidean space is common, recent…

The integration of multi-omic data is pivotal for understanding complex diseases, but its high dimensionality and noise present significant challenges. Graph Neural Networks (GNNs) offer a robust framework for analyzing large-scale…

We introduce a new class of auto-encoders for directed graphs, motivated by a direct extension of the Weisfeiler-Leman algorithm to pairs of node labels. The proposed model learns pairs of interpretable latent representations for the nodes…

Molecular property prediction is of crucial importance in many disciplines such as drug discovery, molecular biology, or material and process design. The frequently employed quantitative structure-property/activity relationships…

Graph neural networks are currently leading the performance charts in learning-based molecule property prediction and classification. Computational chemistry has, therefore, become the a prominent testbed for generic graph neural networks,…

Learning representations of molecular structures using deep learning is a fundamental problem in molecular property prediction tasks. Molecules inherently exist in the real world as three-dimensional structures; furthermore, they are not…

In the field of chemistry, the objective is to create novel molecules with desired properties, facilitating accurate property predictions for applications such as material design and drug screening. However, existing graph deep learning…

Identifying similar network structures is key to capture graph isomorphisms and learn representations that exploit structural information encoded in graph data. This work shows that ego-networks can produce a structural encoding scheme for…

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…

Molecular representation learning is a crucial task in predicting molecular properties. Molecules are often modeled as graphs where atoms and chemical bonds are represented as nodes and edges, respectively, and Graph Neural Networks (GNNs)…

Message passing neural networks (MPNNs) have become a dominant flavor of graph neural networks (GNNs) in recent years. Yet, MPNNs come with notable limitations; namely, they are at most as powerful as the 1-dimensional Weisfeiler-Leman…

Graph embedding methods aim at finding useful graph representations by mapping nodes to a low-dimensional vector space. It is a task with important downstream applications, such as link prediction, graph reconstruction, data visualization,…

Message-passing neural networks (MPNNs) are the leading architecture for deep learning on graph-structured data, in large part due to their simplicity and scalability. Unfortunately, it was shown that these architectures are limited in…

Graph neural networks (GNNs) have been shown promising in improving the efficiency of learning communication policies by leveraging their permutation properties. Nonetheless, existing works design GNNs only for specific wireless policies,…