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Graph neural networks (GNNs) demonstrate great performance in compound property and activity prediction due to their capability to efficiently learn complex molecular graph structures. However, two main limitations persist including…

Biomolecules · Quantitative Biology 2023-10-10 Apakorn Kengkanna , Masahito Ohue

Inspired by the immense success of deep learning, graph neural networks (GNNs) are widely used to learn powerful node representations and have demonstrated promising performance on different graph learning tasks. However, most real-world…

Machine Learning · Computer Science 2020-01-24 Kaize Ding , Yichuan Li , Jundong Li , Chenghao Liu , Huan Liu

The exploration of Graph Neural Networks (GNNs) for processing graph-structured data has expanded, particularly their potential for causal analysis due to their universal approximation capabilities. Anticipated to significantly enhance…

Machine Learning · Computer Science 2024-01-30 Simi Job , Xiaohui Tao , Taotao Cai , Lin Li , Haoran Xie , Jianming Yong

Graphs neural networks (GNNs) learn node features by aggregating and combining neighbor information, which have achieved promising performance on many graph tasks. However, GNNs are mostly treated as black-boxes and lack human intelligible…

Machine Learning · Computer Science 2020-06-05 Hao Yuan , Jiliang Tang , Xia Hu , Shuiwang Ji

Brain graph super-resolution (SR) is an under-explored yet highly relevant task in network neuroscience. It circumvents the need for costly and time-consuming medical imaging data collection, preparation, and processing. Current SR methods…

Machine Learning · Computer Science 2024-11-06 Pragya Singh , Islem Rekik

Following a fast initial breakthrough in graph based learning, Graph Neural Networks (GNNs) have reached a widespread application in many science and engineering fields, prompting the need for methods to understand their decision process.…

Machine Learning · Computer Science 2026-05-04 Antonio Longa , Steve Azzolin , Gabriele Santin , Giulia Cencetti , Pietro Liò , Bruno Lepri , Andrea Passerini

Modern microelectronic devices are composed of interfaces between a large number of materials, many of which are in amorphous or polycrystalline phases. Modeling such non-crystalline materials using first-principles methods such as density…

Materials Science · Physics 2023-10-12 Pratik Brahma , Krishnakumar Bhattaram , Sayeef Salahuddin

In this study, we proposed and evaluated a graph-based framework to assess variations in Alzheimer's disease (AD) neuropathologies, focusing on classic (cAD) and rapid (rpAD) progression forms. Histopathological images are converted into…

Image and Video Processing · Electrical Eng. & Systems 2024-07-08 Gabriel Jimenez , Leopold Hebert-Stevens , Benoit Delatour , Lev Stimmer , Daniel Racoceanu

Graph Neural Networks (GNNs) have shown great power in various domains. However, their predictions may inherit societal biases on sensitive attributes, limiting their adoption in real-world applications. Although many efforts have been…

Machine Learning · Computer Science 2023-06-21 Huaisheng Zhu , Guoji Fu , Zhimeng Guo , Zhiwei Zhang , Teng Xiao , Suhang Wang

Graph Convolutional Neural Networks (GCNNs) are generalizations of CNNs to graph-structured data, in which convolution is guided by the graph topology. In many cases where graphs are unavailable, existing methods manually construct graphs…

Machine Learning · Computer Science 2019-09-17 Xiang Gao , Wei Hu , Zongming Guo

Graph Neural Networks (GNNs) aim to extend deep learning techniques to graph data and have achieved significant progress in graph analysis tasks (e.g., node classification) in recent years. However, similar to other deep neural networks…

Human-Computer Interaction · Computer Science 2022-04-08 Zhihua Jin , Yong Wang , Qianwen Wang , Yao Ming , Tengfei Ma , Huamin Qu

Comprehending the interplay between spatial and temporal characteristics of neural dynamics can contribute to our understanding of information processing in the human brain. Graph neural networks (GNNs) provide a new possibility to…

Neurons and Cognition · Quantitative Biology 2022-04-29 Simon Wein , Alina Schüller , Ana Maria Tomé , Wilhelm M. Malloni , Mark W. Greenlee , Elmar W. Lang

We consider the explanation problem of Graph Neural Networks (GNNs). Most existing GNN explanation methods identify the most important edges or nodes but fail to consider substructures, which are more important for graph data. The only…

Machine Learning · Computer Science 2023-02-28 Zhaoning Yu , Hongyang Gao

Neural-symbolic computing has now become the subject of interest of both academic and industry research laboratories. Graph Neural Networks (GNN) have been widely used in relational and symbolic domains, with widespread application of GNNs…

Artificial Intelligence · Computer Science 2021-06-15 Luis C. Lamb , Artur Garcez , Marco Gori , Marcelo Prates , Pedro Avelar , Moshe Vardi

In clinical artificial intelligence (AI), graph representation learning, mainly through graph neural networks (GNNs), stands out for its capability to capture intricate relationships within structured clinical datasets. With diverse data --…

Machine Learning · Computer Science 2023-12-13 Ruth Johnson , Michelle M. Li , Ayush Noori , Owen Queen , Marinka Zitnik

Graph neural networks (GNN) has been successfully applied to operate on the graph-structured data. Given a specific scenario, rich human expertise and tremendous laborious trials are usually required to identify a suitable GNN architecture.…

Machine Learning · Computer Science 2019-09-11 Kaixiong Zhou , Qingquan Song , Xiao Huang , Xia Hu

One significant challenge of exploiting Graph neural networks (GNNs) in real-life scenarios is that they are always treated as black boxes, therefore leading to the requirement of interpretability. To address this, model-level…

Machine Learning · Computer Science 2025-09-22 Xiao Yue , Guangzhi Qu , Lige Gan

Exploiting the wealth of imaging and non-imaging information for disease prediction tasks requires models capable of representing, at the same time, individual features as well as data associations between subjects from potentially large…

In neuroscience, identifying distinct patterns linked to neurological disorders, such as Alzheimer's and Autism, is critical for early diagnosis and effective intervention. Graph Neural Networks (GNNs) have shown promising in analyzing…

Machine Learning · Computer Science 2025-02-05 Jiaxing Xu , Yongqiang Chen , Xia Dong , Mengcheng Lan , Tiancheng Huang , Qingtian Bian , James Cheng , Yiping Ke

Graph-based Neural Networks (GNNs) are recent models created for learning representations of nodes (and graphs), which have achieved promising results when detecting patterns that occur in large-scale data relating different entities. Among…

Machine Learning · Computer Science 2021-08-20 Ronald D. R. Pereira , Fabrício Murai