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Advances in machine learning have led to graph neural network-based methods for drug discovery, yielding promising results in molecular design, chemical synthesis planning, and molecular property prediction. However, current graph neural…

定量方法 · 定量生物学 2021-07-13 Jiahua Rao , Shuangjia Zheng , Yuedong Yang

Graph neural networks (GNNs) are emerging for machine learning research on graph-structured data. GNNs achieve state-of-the-art performance on many tasks, but they face scalability challenges when it comes to real-world applications that…

机器学习 · 计算机科学 2026-04-02 Shichang Zhang , Atefeh Sohrabizadeh , Cheng Wan , Zijie Huang , Ziniu Hu , Yewen Wang , Yingyan , Lin , Jason Cong , Yizhou Sun

All industries are trying to leverage Artificial Intelligence (AI) based on their existing big data which is available in so called tabular form, where each record is composed of a number of heterogeneous continuous and categorical columns…

Interpretable Graph Neural Networks (GNNs) aim to reveal the underlying reasoning behind model predictions, attributing their decisions to specific subgraphs that are informative. However, existing subgraph-based interpretable methods…

机器学习 · 计算机科学 2025-05-02 Jie Yang , Yuwen Wang , Kaixuan Chen , Tongya Zheng , Yihe Zhou , Zhenbang Xiao , Ji Cao , Mingli Song , Shunyu Liu

Graph neural network (GNN) explainers identify the important subgraph that ensures the prediction for a given graph. Until now, almost all GNN explainers are based on association, which is prone to spurious correlations. We propose {\name},…

机器学习 · 计算机科学 2024-07-15 Arman Behnam , Binghui Wang

The explainability of deep networks is becoming a central issue in the deep learning community. It is the same for learning on graphs, a data structure present in many real world problems. In this paper, we propose a method that is more…

机器学习 · 计算机科学 2022-07-27 Adrien Raison , Pascal Bourdon , David Helbert

Graph neural networks (GNNs) are shown to be successful in modeling applications with graph structures. However, training an accurate GNN model requires a large collection of labeled data and expressive features, which might be inaccessible…

机器学习 · 计算机科学 2019-06-03 Ziniu Hu , Changjun Fan , Ting Chen , Kai-Wei Chang , Yizhou Sun

Relational data present in real world graph representations demands for tools capable to study it accurately. In this regard Graph Neural Network (GNN) is a powerful tool, wherein various models for it have also been developed over the past…

硬件体系结构 · 计算机科学 2021-03-22 Robert Guirado , Akshay Jain , Sergi Abadal , Eduard Alarcón

Explainable artificial intelligence (XAI) is an important area in the AI community, and interpretability is crucial for building robust and trustworthy AI models. While previous work has explored model-level and instance-level explainable…

机器学习 · 计算机科学 2025-12-05 Xudong Wang , Ziheng Sun , Chris Ding , Jicong Fan

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…

机器学习 · 计算机科学 2025-10-02 Minseok Jeon , Seunghyun Park

Graph Neural Networks (GNNs) have emerged as powerful tools to encode graph-structured data. Due to their broad applications, there is an increasing need to develop tools to explain how GNNs make decisions given graph-structured data.…

机器学习 · 计算机科学 2022-09-27 Yaochen Xie , Sumeet Katariya , Xianfeng Tang , Edward Huang , Nikhil Rao , Karthik Subbian , Shuiwang Ji

We explore the use of graph neural networks (GNNs) to model spatial processes in which there is no a priori graphical structure. Similar to finite element analysis, we assign nodes of a GNN to spatial locations and use a computational…

Graph Neural Networks (GNNs) have achieved remarkable performance in a wide range of graph-related learning tasks. However, explaining their predictions remains a challenging problem, especially due to the mismatch between the graphs used…

机器学习 · 计算机科学 2025-08-05 Zhuomin Chen , Jingchao Ni , Hojat Allah Salehi , Xu Zheng , Dongsheng Luo

Graph Neural Networks (GNNs) are widely used to compute representations of node pairs for downstream tasks such as link prediction. Yet, theoretical understanding of their expressive power has focused almost entirely on graph-level…

机器学习 · 计算机科学 2025-07-01 Veronica Lachi , Francesco Ferrini , Antonio Longa , Bruno Lepri , Andrea Passerini , Manfred Jaeger

This study proposed a knowledge graph entity extraction and relationship reasoning algorithm based on a graph neural network, using a graph convolutional network and graph attention network to model the complex structure in the knowledge…

计算与语言 · 计算机科学 2024-11-26 Junliang Du , Guiran Liu , Jia Gao , Xiaoxuan Liao , Jiacheng Hu , Linxiao Wu

Graphs are essential for modeling complex relationships and capturing structured interactions in data. Graph Neural Networks (GNNs) are particularly effective when such relational structure is explicitly available, but many real-world…

图形学 · 计算机科学 2026-03-02 Haozhe Chen , Soheila Farokhi , Kelvyn Bladen , Hamid Karimi , Kevin R. Moon

Graph Neural Networks (GNNs) have proven to be successful in many classification tasks, outperforming previous state-of-the-art methods in terms of accuracy. However, accuracy alone is not enough for high-stakes decision making. Decision…

机器学习 · 计算机科学 2019-06-04 Leonardo Teixeira , Brian Jalaian , Bruno Ribeiro

As post hoc explanations are increasingly used to understand the behavior of graph neural networks (GNNs), it becomes crucial to evaluate the quality and reliability of GNN explanations. However, assessing the quality of GNN explanations is…

机器学习 · 计算机科学 2023-01-18 Chirag Agarwal , Owen Queen , Himabindu Lakkaraju , Marinka Zitnik

In this work, we propose a methodology for investigating the use of semantic attention to enhance the explainability of Graph Neural Network (GNN)-based models. Graph Deep Learning (GDL) has emerged as a promising field for tasks like scene…

机器学习 · 计算机科学 2023-10-24 Efimia Panagiotaki , Daniele De Martini , Lars Kunze

Graph regression is a fundamental task that has gained significant attention in various graph learning tasks. However, the inference process is often not easily interpretable. Current explanation techniques are limited to understanding…

机器学习 · 计算机科学 2024-10-25 Jiaxing Zhang , Zhuomin Chen , Hao Mei , Longchao Da , Dongsheng Luo , Hua Wei