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The prediction of physicochemical properties from molecular structures is a crucial task for artificial intelligence aided molecular design. A growing number of Graph Neural Networks (GNNs) have been proposed to address this challenge.…

机器学习 · 计算机科学 2020-11-17 Shuo Zhang , Yang Liu , Lei Xie

Recent advancements in graph neural networks (GNNs) and heterogeneous GNNs (HGNNs) have advanced node embeddings and relationship learning for various tasks. However, existing methods often rely on domain-specific predefined meta-paths,…

机器学习 · 计算机科学 2025-08-28 Jongwoo Kim , Seongyeub Chu , Hyeongmin Park , Bryan Wong , Keejun Han , Mun Yong Yi

Graph neural networks (GNNs) have been broadly studied on dynamic graphs for their representation learning, majority of which focus on graphs with homogeneous structures in the spatial domain. However, many real-world graphs - i.e.,…

机器学习 · 计算机科学 2021-10-27 Yujie Fan , Mingxuan Ju , Chuxu Zhang , Liang Zhao , Yanfang Ye

Graph Neural Networks (GNNs) are a framework for graph representation learning, where a model learns to generate low dimensional node embeddings that encapsulate structural and feature-related information. GNNs are usually trained in an…

机器学习 · 计算机科学 2020-12-15 Davide Buffelli , Fabio Vandin

Machine learning (ML) and deep learning (DL) techniques have gained significant attention as reduced order models (ROMs) to computationally expensive structural analysis methods, such as finite element analysis (FEA). Graph neural network…

机器学习 · 计算机科学 2023-09-25 Yuecheng Cai , Jasmin Jelovica

The increase in high-dimensional multiomics data demands advanced integration models to capture the complexity of human diseases. Graph-based deep learning integration models, despite their promise, struggle with small patient cohorts and…

机器学习 · 计算机科学 2024-08-07 Sina Tabakhi , Charlotte Vandermeulen , Ian Sudbery , Haiping Lu

Graph Neural Networks (GNNs) have been widely used for the representation learning of various structured graph data. While promising, most existing GNNs oversimplified the complexity and diversity of the edges in the graph, and thus…

机器学习 · 计算机科学 2021-10-07 Hao Peng , Ruitong Zhang , Yingtong Dou , Renyu Yang , Jingyi Zhang , Philip S. Yu

Graph convolutional neural networks (GCNs) generalize tradition convolutional neural networks (CNNs) from low-dimensional regular graphs (e.g., image) to high dimensional irregular graphs (e.g., text documents on word embeddings). Due to…

机器学习 · 计算机科学 2021-03-30 Mehrnaz Najafi , Philip S. Yu

Integration and analysis of multi-omics data provide valuable insights for improving cancer subtype classification. However, such data are inherently heterogeneous, high-dimensional, and exhibit complex intra- and inter-modality…

定量方法 · 定量生物学 2026-02-13 Tiantian Yang , Zhiqian Chen

In recent years, artificial intelligence has played an important role on accelerating the whole process of drug discovery. Various of molecular representation schemes of different modals (e.g. textual sequence or graph) are developed. By…

机器学习 · 计算机科学 2022-11-28 Tianyu Wu , Yang Tang , Qiyu Sun , Luolin Xiong

Graph neural networks (GNNs) are a class of deep models that operate on data with arbitrary topology represented as graphs. We introduce an efficient memory layer for GNNs that can jointly learn node representations and coarsen the graph.…

机器学习 · 计算机科学 2020-06-11 Amir Hosein Khasahmadi , Kaveh Hassani , Parsa Moradi , Leo Lee , Quaid Morris

As they carry great potential for modeling complex interactions, graph neural network (GNN)-based methods have been widely used to predict quantum mechanical properties of molecules. Most of the existing methods treat molecules as molecular…

机器学习 · 计算机科学 2020-09-29 Zeren Shui , George Karypis

Advancement in finite element methods have become essential in various disciplines, and in particular for Computational Fluid Dynamics (CFD), driving research efforts for improved precision and efficiency. While Convolutional Neural…

机器学习 · 计算机科学 2025-08-27 Paul Garnier , Jonathan Viquerat , Elie Hachem

This paper introduces a generalization of Convolutional Neural Networks (CNNs) to graphs with irregular linkage structures, especially heterogeneous graphs with typed nodes and schemas. We propose a novel spatial convolution operation to…

机器学习 · 计算机科学 2019-07-23 Aravind Sankar , Xinyang Zhang , Kevin Chen-Chuan Chang

Graph Neural Networks (GNNs) have become essential tools for learning on relational data, yet the performance of a single GNN is often limited by the heterogeneity present in real-world graphs. Recent advances in Mixture-of-Experts (MoE)…

机器学习 · 计算机科学 2025-10-22 Gangda Deng , Yuxin Yang , Ömer Faruk Akgül , Hanqing Zeng , Yinglong Xia , Rajgopal Kannan , Viktor Prasanna

Graph neural networks (GNNs) have achieved remarkable success in node classification. Building on this progress, heterogeneous graph neural networks (HGNNs) integrate relation types and node and edge semantics to leverage heterogeneous…

机器学习 · 计算机科学 2025-10-08 Xiao Yang , Xuejiao Zhao , Zhiqi Shen

We present an effective graph neural network (GNN)-based knowledge graph embedding model, which we name WGE, to capture entity- and relation-focused graph structures. Given a knowledge graph, WGE builds a single undirected entity-focused…

计算与语言 · 计算机科学 2023-03-14 Vinh Tong , Dai Quoc Nguyen , Dinh Phung , Dat Quoc Nguyen

Graph fraud detection (GFD) is crucial for identifying fraudulent behavior within graphs, benefiting various domains such as financial networks and social media. Existing methods based on graph neural networks (GNNs) have succeeded…

机器学习 · 计算机科学 2026-03-04 Jiaqi Lv , Qingfeng Du , Yu Zhang , Yongqi Han , Sheng Li

Efficiently capturing consistent and complementary semantic features in a multimodal conversation context is crucial for Multimodal Emotion Recognition in Conversation (MERC). Existing methods mainly use graph structures to model dialogue…

计算与语言 · 计算机科学 2024-05-06 Tao Meng , Fuchen Zhang , Yuntao Shou , Wei Ai , Nan Yin , Keqin Li

Emotion Recognition in Conversation (ERC) is a practical and challenging task. This paper proposes a novel multimodal approach, the Long-Short Distance Graph Neural Network (LSDGNN). Based on the Directed Acyclic Graph (DAG), it constructs…

机器学习 · 计算机科学 2025-11-21 Xinran Li , Xiujuan Xu , Jiaqi Qiao