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Drug repositioning holds great promise because it can reduce the time and cost of new drug development. While drug repositioning can omit various R&D processes, confirming pharmacological effects on biomolecules is essential for application…

机器学习 · 计算机科学 2022-12-29 Atsuko Takagi , Mayumi Kamada , Eri Hamatani , Ryosuke Kojima , Yasushi Okuno

Graph Neural Networks (GNNs) have emerged as a dominant paradigm for learning on graph-structured data, thanks to their ability to jointly exploit node features and relational information encoded in the graph topology. This joint modeling,…

机器学习 · 计算机科学 2025-12-30 Yongyu Wang

Deep neural networks (DNNs) have greatly impacted numerous fields over the past decade. Yet despite exhibiting superb performance over many problems, their black-box nature still poses a significant challenge with respect to explainability.…

计算机视觉与模式识别 · 计算机科学 2023-08-15 Snir Vitrack Tamam , Raz Lapid , Moshe Sipper

Graph Neural Networks (GNNs) have demonstrated remarkable performance in a wide range of tasks, such as node classification, link prediction, and graph classification, by exploiting the structural information in graph-structured data.…

机器学习 · 计算机科学 2026-01-09 Oscar Llorente , Jaime Boal , Eugenio F. Sánchez-Úbeda , Antonio Diaz-Cano , Miguel Familiar

Graph neural networks (GNNs) have gained prominence in recommendation systems in recent years. By representing the user-item matrix as a bipartite and undirected graph, GNNs have demonstrated their potential to capture short- and…

信息检索 · 计算机科学 2023-11-29 Daniele Malitesta , Claudio Pomo , Tommaso Di Noia

Progress in graph neural networks has grown rapidly in recent years, with many new developments in drug discovery, medical diagnosis, and recommender systems. While this progress is significant, many networks are `black boxes' with little…

机器学习 · 计算机科学 2023-06-09 Eli Laird , Ayesh Madushanka , Elfi Kraka , Corey Clark

Graph neural networks (GNN) have recently emerged as a vehicle for applying deep network architectures to graph and relational data. However, given the increasing size of industrial datasets, in many practical situations the message passing…

机器学习 · 计算机科学 2021-11-16 Qingru Zhang , David Wipf , Quan Gan , Le Song

Graph neural networks (GNNs) achieve strong performance on graph learning tasks, but training on large-scale networks remains computationally challenging. Transferability results show that GNNs with fixed weights can generalize from smaller…

信号处理 · 电气工程与系统科学 2026-04-17 Haoyu Wang , Renyuan Ma , Gonzalo Mateos , Luana Ruiz

Dropout is a regularization technique widely used in training artificial neural networks to mitigate overfitting. It consists of dynamically deactivating subsets of the network during training to promote more robust representations. Despite…

机器学习 · 统计学 2025-09-10 Francesco Mori , Francesca Mignacco

Graph Neural Networks have emerged as a useful tool to learn on the data by applying additional constraints based on the graph structure. These graphs are often created with assumed intrinsic relations between the entities. In recent years,…

机器学习 · 统计学 2021-05-18 Sunil Kumar Maurya , Xin Liu , Tsuyoshi Murata

As Graph Neural Networks (GNNs) are increasingly being employed in critical real-world applications, several methods have been proposed in recent literature to explain the predictions of these models. However, there has been little to no…

机器学习 · 计算机科学 2022-02-23 Chirag Agarwal , Marinka Zitnik , Himabindu Lakkaraju

In the last decade or so, we have witnessed deep learning reinvigorating the machine learning field. It has solved many problems in the domains of computer vision, speech recognition, natural language processing, and various other tasks…

机器学习 · 计算机科学 2021-09-09 Lilapati Waikhom , Ripon Patgiri

Graph Neural Networks (GNNs) have shown remarkable effectiveness in capturing abundant information in graph-structured data. However, the black-box nature of GNNs hinders users from understanding and trusting the models, thus leading to…

机器学习 · 计算机科学 2022-07-25 Jiaxuan Xie , Yezi Liu , Yanning Shen

Graph neural networks (GNNs) are quickly becoming the standard approach for learning on graph structured data across several domains, but they lack transparency in their decision-making. Several perturbation-based approaches have been…

机器学习 · 计算机科学 2021-11-29 Anna Himmelhuber , Mitchell Joblin , Martin Ringsquandl , Thomas Runkler

Among the various pre-trained neural language models that are popular today, dropout is already an indispensable regularization technique. To solve the inconsistency between training and inference caused by the randomness of dropout, some…

计算与语言 · 计算机科学 2024-02-27 Shiwen Ni , Min Yang , Ruifeng Xu , Chengming Li , Xiping Hu

Graph Neural Networks (GNNs) have achieved outstanding performance across a wide range of graph-related tasks. However, their "black-box" nature poses significant challenges to their explainability, and existing methods often fail to…

机器学习 · 计算机科学 2025-07-25 Lijun Wu , Dong Hao , Zhiyi Fan

Dementia is a progressive neurodegenerative disorder with multiple etiologies, including Alzheimer's disease, Parkinson's disease, frontotemporal dementia, and vascular dementia. Its clinical and biological heterogeneity makes diagnosis and…

机器学习 · 计算机科学 2025-09-24 Niharika Tewari , Nguyen Linh Dan Le , Mujie Liu , Jing Ren , Ziqi Xu , Tabinda Sarwar , Veeky Baths , Feng Xia

Despite the growing interest in Explainable Artificial Intelligence (XAI), explainability is rarely considered during hyperparameter tuning or neural architecture optimization, where the focus remains primarily on minimizing predictive…

机器学习 · 计算机科学 2025-05-26 Alexander Hinterleitner , Thomas Bartz-Beielstein

Graph Neural Networks (GNN) have shown a strong potential to be integrated into commercial products for network control and management. Early works using GNN have demonstrated an unprecedented capability to learn from different network…

网络与互联网体系结构 · 计算机科学 2021-10-05 Miquel Ferriol-Galmés , José Suárez-Varela , Krzysztof Rusek , Pere Barlet-Ros , Albert Cabellos-Aparicio

Graph neural networks (GNNs) are the dominant paradigm for classifying nodes in a graph, but they have several undesirable attributes stemming from their message passing architecture. Recently, distillation methods succeeded in eliminating…

机器学习 · 计算机科学 2024-02-09 Daniel Winter , Niv Cohen , Yedid Hoshen