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

Graph Neural Networks (GNNs) have emerged as a powerful tool for data-driven learning on various graph domains. They are usually based on a message-passing mechanism and have gained increasing popularity for their intuitive formulation,…

We propose a Graph Neural Network with greater expressive power than commonly used GNNs - not constrained to only differentiate between graphs that Weisfeiler-Lehman test recognizes to be non-isomorphic. We use a graph attention network…

Virtual screening plays a critical role in modern drug discovery by enabling the identification of promising candidate molecules for experimental validation. Traditional machine learning methods such, as Support Vector Machines (SVM) and…

Supervised machine learning algorithms, such as graph neural networks (GNN), have successfully predicted material properties. However, the superior performance of GNN usually relies on end-to-end learning on large material datasets, which…

Graph neural networks (GNNs) are a powerful tool to learn representations on graphs by iteratively aggregating features from node neighbourhoods. Many variant models have been proposed, but there is limited understanding on both how to…

Graph neural networks (GNNs) are a powerful architecture for tackling graph learning tasks, yet have been shown to be oblivious to eminent substructures such as cycles. We present TOGL, a novel layer that incorporates global topological…

Characterizing the separation power of graph neural networks (GNNs) provides an understanding of their limitations for graph learning tasks. Results regarding separation power are, however, usually geared at specific GNN architectures, and…

The ability of a graph neural network (GNN) to leverage both the graph topology and graph labels is fundamental to building discriminative node and graph embeddings. Building on previous work, we theoretically show that edGNN, our model for…

We apply a temporal edge prediction model for weighted dynamic graphs to predict time-dependent changes in molecular structure. Each molecule is represented as a complete graph in which each atom is a vertex and all vertex pairs are…

Aligning users across networks using graph representation learning has been found effective where the alignment is accomplished in a low-dimensional embedding space. Yet, achieving highly precise alignment is still challenging, especially…

The invariance to permutations of the adjacency matrix, i.e., graph isomorphism, is an overarching requirement for Graph Neural Networks (GNNs). Conventionally, this prerequisite can be satisfied by the invariant operations over node…

Graph Neural Network (GNN) is a popular architecture for the analysis of chemical molecules, and it has numerous applications in material and medicinal science. Current lines of GNNs developed for molecular analysis, however, do not fit…

Recently, graph neural networks (GNNs) have proved to be suitable in tasks on unstructured data. Particularly in tasks as community detection, node classification, and link prediction. However, most GNN models still operate with static…

The $k$-Weisfeiler-Leman ($k$-WL) graph isomorphism test hierarchy is a common method for assessing the expressive power of graph neural networks (GNNs). Recently, GNNs whose expressive power is equivalent to the $2$-WL test were proven to…

Graph representation learning has been widely studied and demonstrated effectiveness in various graph tasks. Most existing works embed graph data in the Euclidean space, while recent works extend the embedding models to hyperbolic or…

Recent advances in molecular representation learning have produced highly effective encodings of molecules for numerous cheminformatics and bioinformatics tasks. However, extracting general chemical insight while balancing predictive…

We study and compare different Graph Neural Network extensions that increase the expressive power of GNNs beyond the Weisfeiler-Leman test. We focus on (i) GNNs based on higher order WL methods, (ii) GNNs that preprocess small substructures…

Recently, there have been some breakthroughs in graph analysis by applying the graph neural networks (GNNs) following a neighborhood aggregation scheme, which demonstrate outstanding performance in many tasks. However, we observe that the…

Graph kernels are historically the most widely-used technique for graph classification tasks. However, these methods suffer from limited performance because of the hand-crafted combinatorial features of graphs. In recent years, graph neural…

Geometric deep learning (GDL), which is based on neural network architectures that incorporate and process symmetry information, has emerged as a recent paradigm in artificial intelligence. GDL bears particular promise in molecular modeling…