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Molecular property prediction (MPP) is a fundamental but challenging task in the computer-aided drug discovery process. More and more recent works employ different graph-based models for MPP, which have made considerable progress in…

机器学习 · 计算机科学 2023-12-29 Bangyi Zhao , Weixia Xu , Jihong Guan , Shuigeng Zhou

Identifying frequent subgraphs, also called network motifs, is crucial in analyzing and predicting properties of real-world networks. However, finding large commonly-occurring motifs remains a challenging problem not only due to its NP-hard…

机器学习 · 计算机科学 2024-02-23 Rex Ying , Tianyu Fu , Andrew Wang , Jiaxuan You , Yu Wang , Jure Leskovec

For the past ten years, CNN has reigned supreme in the world of computer vision, but recently, Transformer has been on the rise. However, the quadratic computational cost of self-attention has become a serious problem in practice…

计算机视觉与模式识别 · 计算机科学 2023-01-13 Yuki Tatsunami , Masato Taki

Large Language Models (LLMs) face significant limitations when applied to large-scale graphs, struggling with context constraints and inflexible reasoning. We present GraphChain, a framework that enables LLMs to analyze complex graphs…

人工智能 · 计算机科学 2025-11-11 Chunyu Wei , Wenji Hu , Xingjia Hao , Xin Wang , Yifan Yang , Yueguo Chen , Yang Tian , Yunhai Wang

Graph embedding techniques, which learn low-dimensional representations of a graph, are achieving state-of-the-art performance in many graph mining tasks. Most existing embedding algorithms assign a single vector to each node, implicitly…

社会与信息网络 · 计算机科学 2020-10-22 Jisung Yoon , Kai-Cheng Yang , Woo-Sung Jung , Yong-Yeol Ahn

Graph Neural Networks (GNNs) have become powerful tools for learning from graph-structured data, finding applications across diverse domains. However, as graph sizes and connectivity increase, standard GNN training methods face significant…

机器学习 · 计算机科学 2025-12-01 Eshed Gal , Moshe Eliasof , Carola-Bibiane Schönlieb , Ivan I. Kyrchei , Eldad Haber , Eran Treister

The richness in the content of various information networks such as social networks and communication networks provides the unprecedented potential for learning high-quality expressive representations without external supervision. This…

机器学习 · 计算机科学 2020-02-06 Zhen Peng , Wenbing Huang , Minnan Luo , Qinghua Zheng , Yu Rong , Tingyang Xu , Junzhou Huang

Detecting the Maximum Common Subgraph (MCS) between two input graphs is fundamental for applications in drug synthesis, malware detection, cloud computing, etc. However, MCS computation is NP-hard, and state-of-the-art MCS solvers rely on…

机器学习 · 计算机科学 2021-05-13 Yunsheng Bai , Derek Xu , Yizhou Sun , Wei Wang

Neural networks have been shown to be an effective tool for learning algorithms over graph-structured data. However, graph representation techniques---that convert graphs to real-valued vectors for use with neural networks---are still in…

机器学习 · 计算机科学 2018-10-10 Shaileshh Bojja Venkatakrishnan , Mohammad Alizadeh , Pramod Viswanath

Graph neural networks (GNNs) are deep learning models designed specifically for graph data, and they typically rely on node features as the input to the first layer. When applying such a type of network on the graph without node features,…

Representation learning on text-attributed graphs (TAGs) has become a critical research problem in recent years. A typical example of a TAG is a paper citation graph, where the text of each paper serves as node attributes. Initial graph…

机器学习 · 计算机科学 2024-03-08 Xiaoxin He , Xavier Bresson , Thomas Laurent , Adam Perold , Yann LeCun , Bryan Hooi

Mesh-based Graph Neural Networks (GNNs) have recently shown capabilities to simulate complex multiphysics problems with accelerated performance times. However, mesh-based GNNs require a large number of message-passing (MP) steps and suffer…

计算工程、金融与科学 · 计算机科学 2024-02-15 Roberto Perera , Vinamra Agrawal

Recent research on integrating Large Language Models (LLMs) with Graph Neural Networks (GNNs) typically follows two approaches: LLM-centered models, which convert graph data into tokens for LLM processing, and GNN-centered models, which use…

机器学习 · 计算机科学 2024-12-11 Haotong Yang , Xiyuan Wang , Qian Tao , Shuxian Hu , Zhouchen Lin , Muhan Zhang

In recent years, there has been a growing interest in mapping data from different domains to graph structures. Among others, neural network models such as the multi-layer perceptron (MLP) can be modeled as graphs. In fact, MLPs can be…

机器学习 · 统计学 2024-02-06 Giannis Nikolentzos , Siyun Wang , Johannes Lutzeyer , Michalis Vazirgiannis

Collaborative Filtering (CF) is a pivotal research area in recommender systems that capitalizes on collaborative similarities between users and items to provide personalized recommendations. With the remarkable achievements of node…

信息检索 · 计算机科学 2024-01-30 Yifang Qin , Wei Ju , Xiao Luo , Yiyang Gu , Zhiping Xiao , Ming Zhang

One main challenge in imbalanced graph classification is to learn expressive representations of the graphs in under-represented (minority) classes. Existing generic imbalanced learning methods, such as oversampling and imbalanced learning…

机器学习 · 计算机科学 2024-05-20 Rongrong Ma , Guansong Pang , Ling Chen

Multimodal Large Language Models (MLLMs) have demonstrated remarkable capabilities in representing and understanding diverse modalities. However, they typically focus on modality alignment in a pairwise manner while overlooking structural…

机器学习 · 计算机科学 2025-06-13 Jiajin Liu , Dongzhe Fan , Jiacheng Shen , Chuanhao Ji , Daochen Zha , Qiaoyu Tan

While Graph Neural Networks (GNNs) have demonstrated their efficacy in dealing with non-Euclidean structural data, they are difficult to be deployed in real applications due to the scalability constraint imposed by multi-hop data…

机器学习 · 计算机科学 2023-02-27 Yijun Tian , Chuxu Zhang , Zhichun Guo , Xiangliang Zhang , Nitesh V. Chawla

The rapidly growing number and variety of Large Language Models (LLMs) present significant challenges in efficiently selecting the appropriate LLM for a given query, especially considering the trade-offs between performance and…

人工智能 · 计算机科学 2025-03-18 Tao Feng , Yanzhen Shen , Jiaxuan You

Graph Neural Networks (GNNs) are popular for graph machine learning and have shown great results on wide node classification tasks. Yet, they are less popular for practical deployments in the industry owing to their scalability challenges…

机器学习 · 计算机科学 2022-03-24 Shichang Zhang , Yozen Liu , Yizhou Sun , Neil Shah