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

Proteins perform much of the work in living organisms, and consequently the development of efficient computational methods for protein representation is essential for advancing large-scale biological research. Most current approaches…

Molecule representation learning (MRL) methods aim to embed molecules into a real vector space. However, existing SMILES-based (Simplified Molecular-Input Line-Entry System) or GNN-based (Graph Neural Networks) MRL methods either take…

Graph Transformers have recently attracted attention for molecular property prediction by combining the inductive biases of graph neural networks (GNNs) with the global receptive field of Transformers. However, many existing hybrid…

Molecular graph neural networks (GNNs) often focus exclusively on XYZ-based geometric representations and thus overlook valuable chemical context available in public databases like PubChem. This work introduces a multimodal framework that…

Numerous subgraph-enhanced graph neural networks (GNNs) have emerged recently, provably boosting the expressive power of standard (message-passing) GNNs. However, there is a limited understanding of how these approaches relate to each other…

Graph neural networks (GNNs) have recently become the standard approach for learning with graph-structured data. Prior work has shed light into their potential, but also their limitations. Unfortunately, it was shown that standard GNNs are…

In this paper we present a novel graph kernel framework inspired the by the Weisfeiler-Lehman (WL) isomorphism tests. Any WL test comprises a relabelling phase of the nodes based on test-specific information extracted from the graph, for…

Supervised learning has recently garnered significant attention in the field of computational physics due to its ability to effectively extract complex patterns for tasks like solving partial differential equations, or predicting material…

Machine learning (ML) and deep learning (DL) techniques have gained significant attention as reduced order models (ROMs) to computationally expensive structural analysis methods, such as finite element analysis (FEA). Graph neural network…

We present GDLNN, a new graph machine learning architecture, for graph classification tasks. GDLNN combines a domain-specific programming language, called GDL, with neural networks. The main strength of GDLNN lies in its GDL layer, which…

Graph neural networks (GNNs) demonstrate a robust capability for representation learning on graphs with complex structures, showcasing superior performance in various applications. The majority of existing GNNs employ a graph convolution…

The crux of molecular property prediction is to generate meaningful representations of the molecules. One promising route is to exploit the molecular graph structure through Graph Neural Networks (GNNs). It is well known that both atoms and…

Effective molecular representation learning is of great importance to facilitate molecular property prediction, which is a fundamental task for the drug and material industry. Recent advances in graph neural networks (GNNs) have shown great…

Graph neural networks (GNNs) have emerged recently as a powerful architecture for learning node and graph representations. Standard GNNs have the same expressive power as the Weisfeiler-Leman test of graph isomorphism in terms of…

Recently, subgraphs-enhanced Graph Neural Networks (SGNNs) have been introduced to enhance the expressive power of Graph Neural Networks (GNNs), which was proved to be not higher than the 1-dimensional Weisfeiler-Leman isomorphism test. The…

Molecular property prediction (MPP) is a fundamental but challenging task in the computer-aided drug discovery process. More and more recent works employ different graph-based models for MPP, which have made considerable progress in…

We propose a new graph neural network (GNN) module, based on relaxations of recently proposed geometric scattering transforms, which consist of a cascade of graph wavelet filters. Our learnable geometric scattering (LEGS) module enables…

Recently, the Weisfeiler-Lehman (WL) graph isomorphism test was used to measure the expressive power of graph neural networks (GNN). It was shown that the popular message passing GNN cannot distinguish between graphs that are…

Wireless networks are inherently graph-structured, which can be utilized in graph representation learning to solve complex wireless network optimization problems. In graph representation learning, feature vectors for each entity in the…

This paper presents the Persistent Weisfeiler-Lehman Random walk scheme (abbreviated as PWLR) for graph representations, a novel mathematical framework which produces a collection of explainable low-dimensional representations of graphs…