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The search for new high-performance organic semiconducting molecules is challenging due to the vastness of the chemical space, machine learning methods, particularly deep learning models like graph neural networks (GNNs), have shown…

化学物理 · 物理学 2021-12-06 Zaixi Zhang , Qi Liu , Shengyu Zhang , Chang-Yu Hsieh , Liang Shi , Chee-Kong Lee

Precision medicine tailored to individual patients has gained significant attention in recent times. Machine learning techniques are now employed to process personalized data from various sources, including images, genetics, and…

机器学习 · 计算机科学 2023-11-27 Jie Lian , Xufang Luo , Caihua Shan , Dongqi Han , Varut Vardhanabhuti , Dongsheng Li

Convolutional Neural Networks (CNNs) have gained a significant attraction in the recent years due to their increasing real-world applications. Their performance is highly dependent to the network structure and the selected optimization…

神经与进化计算 · 计算机科学 2019-10-01 Parsa Esfahanian , Mohammad Akhavan

Graph similarity search is among the most important graph-based applications, e.g. finding the chemical compounds that are most similar to a query compound. Graph similarity computation, such as Graph Edit Distance (GED) and Maximum Common…

机器学习 · 计算机科学 2020-03-03 Yunsheng Bai , Hao Ding , Song Bian , Ting Chen , Yizhou Sun , Wei Wang

Graph neural networks (GNNs) are becoming increasingly popular for EEG-based depression detection. However, previous GNN-based methods fail to sufficiently consider the characteristics of depression, thus limiting their performance.…

信号处理 · 电气工程与系统科学 2026-05-11 Yiye Wang , Wenming Zheng , Yang Li , Hao Yang

The advent of Graph Neural Networks (GNNs) has revolutionized the field of machine learning, offering a novel paradigm for learning on graph-structured data. Unlike traditional neural networks, GNNs are capable of capturing complex…

硬件体系结构 · 计算机科学 2024-06-26 Kaustubh Shivdikar

Recent advances in multimodal single-cell technologies have enabled simultaneous acquisitions of multiple omics data from the same cell, providing deeper insights into cellular states and dynamics. However, it is challenging to learn the…

机器学习 · 计算机科学 2022-11-08 Hongzhi Wen , Jiayuan Ding , Wei Jin , Yiqi Wang , Yuying Xie , Jiliang Tang

Graph Neural Network (GNNs) based methods have recently become a popular tool to deal with graph data because of their ability to incorporate structural information. The only hurdle in the performance of GNNs is the lack of labeled data.…

机器学习 · 计算机科学 2022-08-26 Maria Marrium , Arif Mahmood

Machine learning methods have a long history of applications in high energy physics (HEP). Recently, there is a growing interest in exploiting these methods to reconstruct particle signatures from raw detector data. In order to benefit from…

高能物理 - 唯象学 · 物理学 2022-03-17 Javier Duarte , Jean-Roch Vlimant

Deep graph neural networks (GNNs) have achieved excellent results on various tasks on increasingly large graph datasets with millions of nodes and edges. However, memory complexity has become a major obstacle when training deep GNNs for…

机器学习 · 计算机科学 2022-04-12 Guohao Li , Matthias Müller , Bernard Ghanem , Vladlen Koltun

This paper builds on the connection between graph neural networks and traditional dynamical systems. We propose continuous graph neural networks (CGNN), which generalise existing graph neural networks with discrete dynamics in that they can…

机器学习 · 计算机科学 2020-07-17 Louis-Pascal A. C. Xhonneux , Meng Qu , Jian Tang

Deep learning's success has been widely recognized in a variety of machine learning tasks, including image classification, audio recognition, and natural language processing. As an extension of deep learning beyond these domains, graph…

机器学习 · 计算机科学 2021-07-22 Zhiqian Chen , Fanglan Chen , Lei Zhang , Taoran Ji , Kaiqun Fu , Liang Zhao , Feng Chen , Lingfei Wu , Charu Aggarwal , Chang-Tien Lu

Graph-based data present unique challenges and opportunities for machine learning. Graph Neural Networks (GNNs), and especially those algorithms that capture graph topology through message passing for neighborhood aggregation, have been a…

机器学习 · 计算机科学 2024-04-19 Zheyi Qin , Randy Paffenroth , Anura P. Jayasumana

Graph Neural Networks (GNN) have been extensively used to extract meaningful representations from graph structured data and to perform predictive tasks such as node classification and link prediction. In recent years, there has been a lot…

图像与视频处理 · 电气工程与系统科学 2020-07-10 Arijit Sehanobish , Neal G. Ravindra , David van Dijk

Social and information networks are gaining huge popularity recently due to their various applications. Knowledge representation through graphs in the form of nodes and edges should preserve as many characteristics of the original data as…

机器学习 · 计算机科学 2021-02-08 Rucha Bhalchandra Joshi , Subhankar Mishra

Existing Graph Neural Networks (GNNs) compute the message exchange between nodes by either aggregating uniformly (convolving) the features of all the neighboring nodes, or by applying a non-uniform score (attending) to the features. Recent…

机器学习 · 计算机科学 2023-03-02 Adrián Javaloy , Pablo Sanchez-Martin , Amit Levi , Isabel Valera

In this paper, we benchmark several existing graph neural network (GNN) models on different datasets for link predictions. In particular, the graph convolutional network (GCN), GraphSAGE, graph attention network (GAT) as well as variational…

机器学习 · 计算机科学 2021-02-26 Xing Wang , Alexander Vinel

Graph Neural Network (GNN) is a powerful tool to perform standard machine learning on graphs. To have a Euclidean representation of every node in the Non-Euclidean graph-like data, GNN follows neighbourhood aggregation and combination of…

机器学习 · 计算机科学 2021-11-18 Sucheta Dawn , Sanghamitra Bandyopadhyay

Graph neural networks (GNNs) are the predominant approach for graph-based machine learning. While neural networks have shown great performance at learning useful representations, they are often criticized for their limited high-level…

机器学习 · 计算机科学 2024-07-09 Markus Zopf , Francesco Alesiani

Graph neural networks (GNNs) are a type of neural network capable of learning on graph-structured data. However, training GNNs on large-scale graphs is challenging due to iterative aggregations of high-dimensional features from neighboring…

机器学习 · 计算机科学 2024-09-18 Nikolai Merkel , Pierre Toussing , Ruben Mayer , Hans-Arno Jacobsen