相关论文: Beyond Message Passing: A Symbolic Alternative for…

Machine learning, and representation learning in particular, has the potential to facilitate drug discovery by screening billions of compounds. For example, a successful approach is representing the molecules as a graph and utilizing graph…

Graph neural networks (GNNs) are commonly divided into message-passing neural networks (MPNNs) and spectral graph neural networks, reflecting two largely separate research traditions in machine learning and signal processing. This paper…

Graph Neural Network (GNN), with the main idea of encoding graph structure information of graphs by propagation and aggregation, has developed rapidly. It achieved excellent performance in representation learning of multiple types of graphs…

Graph neural networks (GNNs) are effective models for representation learning on relational data. However, standard GNNs are limited in their expressive power, as they cannot distinguish graphs beyond the capability of the Weisfeiler-Leman…

Graph Neural Networks (GNNs) have become a building block in graph data processing, with wide applications in critical domains. The growing needs to deploy GNNs in high-stakes applications necessitate explainability for users in the…

Enhancing the interpretability of graph neural networks (GNNs) is crucial to ensure their safe and fair deployment. Recent work has introduced self-explainable GNNs that generate explanations as part of training, improving both faithfulness…

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…

Graph Neural Networks (GNNs) have shown great ability in modeling graph-structured data for various domains. However, GNNs are known as black-box models that lack interpretability. Without understanding their inner working, we cannot fully…

Graph Neural Networks (GNNs) have recently become the predominant tools for studying graph data. Despite state-of-the-art performance on graph classification tasks, GNNs are overwhelmingly trained in a single domain under supervision, thus…

Graph neural networks (GNNs) have led to major breakthroughs in a variety of domains such as drug discovery, social network analysis, and travel time estimation. However, they lack interpretability which hinders human trust and thereby…

A fundamental computation for statistical inference and accurate decision-making is to compute the marginal probabilities or most probable states of task-relevant variables. Probabilistic graphical models can efficiently represent the…

The growing adoption of Graph Neural Networks (GNNs) in high-stakes domains like healthcare and finance demands reliable explanations of their decision-making processes. While inherently interpretable GNN architectures like Graph…

We propose CRaWl, a novel neural network architecture for graph learning. Like graph neural networks, CRaWl layers update node features on a graph and thus can freely be combined or interleaved with GNN layers. Yet CRaWl operates…

Graph Neural Networks (GNNs) have shown great potential in the field of graph representation learning. Standard GNNs define a local message-passing mechanism which propagates information over the whole graph domain by stacking multiple…

Graph neural networks (GNNs) are popular machine learning models for graphs with many applications across scientific domains. However, GNNs are considered black box models, and it is challenging to understand how the model makes…

In precision medicine, quantitative multi-omic features, topological context, and textual biological knowledge play vital roles in identifying disease-critical signaling pathways and targets. Existing pipelines capture only part of…

Large Language Models (LLMs) have shown remarkable capabilities across various tasks but remain prone to hallucinations in knowledge-intensive scenarios. Knowledge Base Question Answering (KBQA) mitigates this by grounding generation in…

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…

Applying machine learning to molecules is challenging because of their natural representation as graphs rather than vectors.Several architectures have been recently proposed for deep learning from molecular graphs, but they suffer from…

Graph Neural Networks (GNNs) achieve state-of-the-art performance in various graph-related tasks. However, the black-box nature often limits their interpretability and trustworthiness. Numerous explainability methods have been proposed to…