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Recent advances in molecular representation learning have produced highly effective encodings of molecules for numerous cheminformatics and bioinformatics tasks. However, extracting general chemical insight while balancing predictive…

机器学习 · 计算机科学 2025-09-26 Rahul Khorana

Graph Neural Networks (GNNs) have emerged as the de facto standard for modeling graph data, with attention mechanisms and transformers significantly enhancing their performance on graph-based tasks. Despite these advancements, the…

机器学习 · 计算机科学 2025-04-07 Nikhil Shivakumar Nayak

Code summaries help developers comprehend programs and reduce their time to infer the program functionalities during software maintenance. Recent efforts resort to deep learning techniques such as sequence-to-sequence models for generating…

计算与语言 · 计算机科学 2023-02-08 Shuzheng Gao , Cuiyun Gao , Yulan He , Jichuan Zeng , Lun Yiu Nie , Xin Xia , Michael R. Lyu

Graph neural networks (GNNs) have evolved into one of the most popular deep learning architectures. However, GNNs suffer from over-smoothing node information and, therefore, struggle to solve tasks where global graph properties are…

机器学习 · 计算机科学 2023-08-31 Bernhard Schäfl , Lukas Gruber , Johannes Brandstetter , Sepp Hochreiter

Hyperspectral (HS) images are characterized by approximately contiguous spectral information, enabling the fine identification of materials by capturing subtle spectral discrepancies. Owing to their excellent locally contextual modeling…

计算机视觉与模式识别 · 计算机科学 2022-05-04 Danfeng Hong , Zhu Han , Jing Yao , Lianru Gao , Bing Zhang , Antonio Plaza , Jocelyn Chanussot

Graphs are widely used to describe real-world objects and their interactions. Graph Neural Networks (GNNs) as a de facto model for analyzing graphstructured data, are highly sensitive to the quality of the given graph structures. Therefore,…

机器学习 · 计算机科学 2022-02-16 Yanqiao Zhu , Weizhi Xu , Jinghao Zhang , Yuanqi Du , Jieyu Zhang , Qiang Liu , Carl Yang , Shu Wu

How to obtain informative representations of molecules is a crucial prerequisite in AI-driven drug design and discovery. Recent researches abstract molecules as graphs and employ Graph Neural Networks (GNNs) for molecular representation…

生物大分子 · 定量生物学 2020-10-30 Yu Rong , Yatao Bian , Tingyang Xu , Weiyang Xie , Ying Wei , Wenbing Huang , Junzhou Huang

Network data can be conveniently modeled as a graph signal, where data values are assigned to nodes of a graph that describes the underlying network topology. Successful learning from network data is built upon methods that effectively…

机器学习 · 计算机科学 2021-05-26 Fernando Gama , Elvin Isufi , Geert Leus , Alejandro Ribeiro

Due to the powerful ability in capturing the global information, Transformer has become an alternative architecture of CNNs for hyperspectral image classification. However, general Transformer mainly considers the global spectral…

计算机视觉与模式识别 · 计算机科学 2023-10-31 Zhiqiang Gong , Xian Zhou , Wen Yao

Graph Neural Networks (GNNs) are powerful deep learning methods for Non-Euclidean data. Popular GNNs are message-passing algorithms (MPNNs) that aggregate and combine signals in a local graph neighborhood. However, shallow MPNNs tend to…

Transformer architectures, capable of capturing sequential dependencies in the history of user interactions, have become the dominant approach in sequential recommender systems. Despite their success, such models consider sequence elements…

Graph Neural Networks (GNNs) have emerged as a powerful category of learning architecture for handling graph-structured data. However, existing GNNs typically ignore crucial structural characteristics in node-induced subgraphs, which thus…

机器学习 · 计算机科学 2023-06-13 Kaixuan Chen , Shunyu Liu , Tongtian Zhu , Tongya Zheng , Haofei Zhang , Zunlei Feng , Jingwen Ye , Mingli Song

Graph contrastive learning (GCL), as an emerging self-supervised learning technique on graphs, aims to learn representations via instance discrimination. Its performance heavily relies on graph augmentation to reflect invariant patterns…

机器学习 · 计算机科学 2023-06-22 Lu Lin , Jinghui Chen , Hongning Wang

The representation learning on textual graph is to generate low-dimensional embeddings for the nodes based on the individual textual features and the neighbourhood information. Recent breakthroughs on pretrained language models and graph…

计算与语言 · 计算机科学 2023-10-10 Junhan Yang , Zheng Liu , Shitao Xiao , Chaozhuo Li , Defu Lian , Sanjay Agrawal , Amit Singh , Guangzhong Sun , Xing Xie

Graph Neural Networks (GNNs) have attracted increasing attention in recent years and have achieved excellent performance in semi-supervised node classification tasks. The success of most GNNs relies on one fundamental assumption, i.e., the…

机器学习 · 计算机科学 2024-12-03 Junchao Lin , Yuan Wan , Jingwen Xu , Xingchen Qi

How to obtain informative representations of transactions and then perform the identification of fraudulent transactions is a crucial part of ensuring financial security. Recent studies apply Graph Neural Networks (GNNs) to the transaction…

机器学习 · 计算机科学 2023-07-12 Yue Tian , Guanjun Liu

The area of Data Analytics on graphs promises a paradigm shift as we approach information processing of classes of data, which are typically acquired on irregular but structured domains (social networks, various ad-hoc sensor networks).…

Collaborative recommendation fundamentally involves learning high-quality user and item representations from interaction data. Recently, graph convolution networks (GCNs) have advanced the field by utilizing high-order connectivity patterns…

信息检索 · 计算机科学 2024-12-30 Jiajia Chen , Jiancan Wu , Jiawei Chen , Chongming Gao , Yong Li , Xiang Wang

Currently the state of the art network models are based or depend on Discrete Event Simulation (DES). While DES is highly accurate, it is also computationally costly and cumbersome to parallelize, making it unpractical to simulate high…

网络与互联网体系结构 · 计算机科学 2023-10-19 Carlos Güemes-Palau , Miquel Ferriol Galmés , Albert Cabellos-Aparicio , Pere Barlet-Ros

We propose a graph spectrum-based Gaussian process for prediction of signals defined on nodes of the graph. The model is designed to capture various graph signal structures through a highly adaptive kernel that incorporates a flexible…

机器学习 · 计算机科学 2020-10-29 Yin-Cong Zhi , Yin Cheng Ng , Xiaowen Dong