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In the field of chemistry, the objective is to create novel molecules with desired properties, facilitating accurate property predictions for applications such as material design and drug screening. However, existing graph deep learning…

Machine Learning · Computer Science 2024-08-28 Sakhinana Sagar Srinivas , Venkataramana Runkana

Graph representation learning, involving both node features and graph structures, is crucial for real-world applications but often encounters pervasive noise. State-of-the-art methods typically address noise by focusing separately on node…

Machine Learning · Computer Science 2024-10-17 Guangxin Su , Yifan Zhu , Wenjie Zhang , Hanchen Wang , Ying Zhang

Large language models (LLMs) have demonstrated impressive capabilities in natural language understanding and generation, including multi-step reasoning such as mathematical proving. However, existing approaches often lack an explicit and…

Computation and Language · Computer Science 2026-05-19 Yutong Li , Yitian Zhou , Xudong Wang , GuoChen , Caiyan Qin

Graphs are ubiquitous in nature and can therefore serve as models for many practical but also theoretical problems. For this purpose, they can be defined as many different types which suitably reflect the individual contexts of the…

Machine Learning · Computer Science 2023-04-27 Josephine M. Thomas , Alice Moallemy-Oureh , Silvia Beddar-Wiesing , Clara Holzhüter

Graph learning has become essential in various domains, including recommendation systems and social network analysis. Graph Neural Networks (GNNs) have emerged as promising techniques for encoding structural information and improving…

Machine Learning · Computer Science 2024-10-10 Lianghao Xia , Ben Kao , Chao Huang

Handling graph data is one of the most difficult tasks. Traditional techniques, such as those based on geometry and matrix factorization, rely on assumptions about the data relations that become inadequate when handling large and complex…

Machine Learning · Computer Science 2024-04-15 Zhenyu Qian , Yiming Qian , Yuting Song , Fei Gao , Hai Jin , Chen Yu , Xia Xie

Graph neural networks (GNNs) have emerged as a powerful model to capture critical graph patterns. Instead of treating them as black boxes in an end-to-end fashion, attempts are arising to explain the model behavior. Existing works mainly…

Machine Learning · Computer Science 2024-02-22 Yi Nian , Yurui Chang , Wei Jin , Lu Lin

Graph fraud detection has garnered significant attention as Graph Neural Networks (GNNs) have proven effective in modeling complex relationships within multimodal data. However, existing graph fraud detection methods typically use…

Machine Learning · Computer Science 2025-10-03 Tairan Huang , Yili Wang , Qiutong Li , Changlong He , Jianliang Gao

Graph neural networks (GNNs) are popular to use for classifying structured data in the context of machine learning. But surprisingly, they are rarely applied to regression problems. In this work, we adopt GNN for a classic but challenging…

Machine Learning · Computer Science 2021-02-16 Wenzhong Yan , Di Jin , Zhidi Lin , Feng Yin

As large-scale graphs become more widespread, more and more computational challenges with extracting, processing, and interpreting large graph data are being exposed. It is therefore natural to search for ways to summarize these expansive…

Machine Learning · Computer Science 2024-01-05 Nasrin Shabani , Jia Wu , Amin Beheshti , Quan Z. Sheng , Jin Foo , Venus Haghighi , Ambreen Hanif , Maryam Shahabikargar

Graph Neural Networks (GNNs) are powerful tools for processing relational data but often struggle to generalize to unseen graphs, giving rise to the development of Graph Foundational Models (GFMs). However, current GFMs are challenged by…

Machine Learning · Computer Science 2026-05-25 Weishuo Ma , Yanbo Wang , Xiyuan Wang , Lei Zou , Muhan Zhang

Exploring the complex structure of the human brain is crucial for understanding its functionality and diagnosing brain disorders. Thanks to advancements in neuroimaging technology, a novel approach has emerged that involves modeling the…

Machine Learning · Computer Science 2024-06-06 Xuexiong Luo , Jia Wu , Jian Yang , Shan Xue , Amin Beheshti , Quan Z. Sheng , David McAlpine , Paul Sowman , Alexis Giral , Philip S. Yu

Large Language Models (LLMs) have demonstrated remarkable capabilities in natural language understanding and generation. However, they often struggle with complex reasoning tasks and are prone to hallucination. Recent research has shown…

Computation and Language · Computer Science 2024-12-17 Xue Wu , Kostas Tsioutsiouliklis

Graph problems are fundamentally challenging for large language models (LLMs). While LLMs excel at processing unstructured text, graph tasks require reasoning over explicit structure, permutation invariance, and computationally complex…

Machine Learning · Computer Science 2026-04-23 Angelo Zangari , Peyman Baghershahi , Sourav Medya

Graph learning plays a vital role in mining and analyzing complex relationships within graph data and has been widely applied to real-world scenarios such as social, citation, and e-commerce networks. Foundation models in computer vision…

Machine Learning · Computer Science 2025-11-19 Haihong Zhao , Zhixun Li , Chenyi Zi , Aochuan Chen , Fugee Tsung , Jia Li , Jeffrey Xu Yu

Large language models (LLMs) have demonstrated immense potential across various tasks. However, research for exploring and improving the capabilities of LLMs in interpreting graph structures remains limited. To address this gap, we conduct…

Computation and Language · Computer Science 2025-02-17 Jie He , Yijun Yang , Wanqiu Long , Deyi Xiong , Victor Gutierrez-Basulto , Jeff Z. Pan

Large Language Models (LLMs) have demonstrated strong reasoning abilities, making them suitable for complex tasks such as graph computation. Traditional reasoning steps paradigm for graph problems is hindered by unverifiable steps, limited…

Computation and Language · Computer Science 2024-10-28 Qifan Zhang , Xiaobin Hong , Jianheng Tang , Nuo Chen , Yuhan Li , Wenzhong Li , Jing Tang , Jia Li

Knowledge Graphs (KGs) represent human-crafted factual knowledge in the form of triplets (head, relation, tail), which collectively form a graph. Question Answering over KGs (KGQA) is the task of answering natural questions grounding the…

Computation and Language · Computer Science 2024-05-31 Costas Mavromatis , George Karypis

The significant increase in world population and urbanisation has brought several important challenges, in particular regarding the sustainability, maintenance and planning of urban mobility. At the same time, the exponential increase of…

Machine Learning · Computer Science 2021-04-28 João Rico , José Barateiro , Arlindo Oliveira

Probing large language models (LLMs) has yielded valuable insights into their internal mechanisms by linking neural activations to interpretable semantics. However, the complex mechanisms that link neuron's functional co-activation with the…

Computation and Language · Computer Science 2026-01-30 Yu Zheng , Yuan Yuan , Yue Zhuo , Yong Li , Gabriel Kreiman , Tomaso Poggio , Paolo Santi