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Graph neural networks are widely used in machine learning applied to chemistry, and in particular for material science discovery. For crystalline materials, however, generating graph-based representation from geometrical information for…

Materials Science · Physics 2023-07-12 Astrid Klipfel , Yaël Frégier , Adlane Sayede , Zied Bouraoui

Graph-structured data are pervasive in the real-world such as social networks, molecular graphs and transaction networks. Graph neural networks (GNNs) have achieved great success in representation learning on graphs, facilitating various…

Machine Learning · Computer Science 2025-02-27 Zhimeng Guo , Teng Xiao , Zongyu Wu , Charu Aggarwal , Hui Liu , Suhang Wang

Applying machine learning techniques to graph drawing has become an emergent area of research in visualization. In this paper, we interpret graph drawing as a multi-agent reinforcement learning (MARL) problem. We first demonstrate that a…

Machine Learning · Computer Science 2020-11-03 Ilkin Safarli , Youjia Zhou , Bei Wang

Although Large Language Models (LLMs) have demonstrated remarkable progress, their proficiency in graph-related tasks remains notably limited, hindering the development of truly general-purpose models. Previous attempts, including…

Machine Learning · Computer Science 2025-08-20 Xiaojun Guo , Ang Li , Yifei Wang , Stefanie Jegelka , Yisen Wang

Recently, increasing attention has been paid to heterogeneous graph representation learning (HGRL), which aims to embed rich structural and semantic information in heterogeneous information networks (HINs) into low-dimensional node…

Machine Learning · Computer Science 2022-10-12 Zhiqiang Zhong , Cheng-Te Li , Jun Pang

We propose a novel graph-driven generative model, that unifies multiple heterogeneous learning tasks into the same framework. The proposed model is based on the fact that heterogeneous learning tasks, which correspond to different…

Machine Learning · Computer Science 2019-11-21 Wenlin Wang , Hongteng Xu , Zhe Gan , Bai Li , Guoyin Wang , Liqun Chen , Qian Yang , Wenqi Wang , Lawrence Carin

We introduce Graph-Induced Sum-Product Networks (GSPNs), a new probabilistic framework for graph representation learning that can tractably answer probabilistic queries. Inspired by the computational trees induced by vertices in the context…

Machine Learning · Computer Science 2024-02-19 Federico Errica , Mathias Niepert

Hybridizing machine learning techniques with metaheuristics has attracted significant attention in recent years. Many attempts employ supervised or reinforcement learning to support the decision-making of heuristic methods. However, in some…

Machine Learning · Computer Science 2026-02-25 Bruna C. B. Charytitsch , Mariá C. V. Nascimento

Graphs are widely used as a popular representation of the network structure of connected data. Graph data can be found in a broad spectrum of application domains such as social systems, ecosystems, biological networks, knowledge graphs, and…

Machine Learning · Computer Science 2021-05-04 Feng Xia , Ke Sun , Shuo Yu , Abdul Aziz , Liangtian Wan , Shirui Pan , Huan Liu

Serious Games (SGs) are nowadays shifting focus to include procedural content generation (PCG) in the development process as a means of offering personalized and enhanced player experience. However, the development of a framework to assess…

Graphs are a powerful data structure for representing relational data and are widely used to describe complex real-world systems. Probabilistic Graphical Models (PGMs) and Graph Neural Networks (GNNs) can both leverage graph-structured…

Machine Learning · Statistics 2025-08-26 Michela Lapenna , Caterina De Bacco

Many real-world scenarios involve a team of agents that have to coordinate their policies to achieve a shared goal. Previous studies mainly focus on decentralized control to maximize a common reward and barely consider the coordination…

Multiagent Systems · Computer Science 2022-01-19 Jingqing Ruan , Yali Du , Xuantang Xiong , Dengpeng Xing , Xiyun Li , Linghui Meng , Haifeng Zhang , Jun Wang , Bo Xu

Graphs are ubiquitous in real-world applications, ranging from social networks to biological systems, and have inspired the development of Graph Neural Networks (GNNs) for learning expressive representations. While most research has…

Link prediction on graphs is a fundamental problem. Subgraph representation learning approaches (SGRLs), by transforming link prediction to graph classification on the subgraphs around the links, have achieved state-of-the-art performance…

Machine Learning · Computer Science 2024-10-21 Paul Louis , Shweta Ann Jacob , Amirali Salehi-Abari

Over the last few years, we have witnessed the availability of an increasing data generated from non-Euclidean domains, which are usually represented as graphs with complex relationships, and Graph Neural Networks (GNN) have gained a high…

Machine Learning · Computer Science 2023-08-15 Andrea Apicella , Francesco Isgrò , Andrea Pollastro , Roberto Prevete

Graph neural networks, a powerful deep learning tool to model graph-structured data, have demonstrated remarkable performance on numerous graph learning tasks. To address the data noise and data scarcity issues in deep graph learning, the…

Machine Learning · Computer Science 2022-11-22 Kaize Ding , Zhe Xu , Hanghang Tong , Huan Liu

An expeditious development of graph learning in recent years has found innumerable applications in several diversified fields. Of the main associated challenges are the volume and complexity of graph data. The graph learning models suffer…

Machine Learning · Computer Science 2022-10-21 Ciyuan Peng , Feng Xia , Vidya Saikrishna , Huan Liu

Graph-based retrieval-augmented generation (GraphRAG) has recently emerged as a powerful paradigm for knowledge-intensive question answering, especially for tasks that require structured evidence organization and multi-hop reasoning.…

Information Retrieval · Computer Science 2026-04-21 Dongzhe Fan , Chuanhao Ji , Zimu Wang , Tong Chen , Qiaoyu Tan

We propose a new, training-free method, Graph Reasoning via Retrieval Augmented Framework (GRRAF), that harnesses retrieval-augmented generation (RAG) alongside the code-generation capabilities of large language models (LLMs) to address a…

Artificial Intelligence · Computer Science 2025-09-17 Hanqing Li , Kiran Sheena Jyothi , Henry Liang , Sharika Mahadevan , Diego Klabjan

In this paper, we study the problem of unsupervised graph representation learning by harnessing the control properties of dynamical networks defined on graphs. Our approach introduces a novel framework for contrastive learning, a widely…

Machine Learning · Computer Science 2024-04-19 Obaid Ullah Ahmad , Anwar Said , Mudassir Shabbir , Waseem Abbas , Xenofon Koutsoukos