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Lots of learning tasks require dealing with graph data which contains rich relation information among elements. Modeling physics systems, learning molecular fingerprints, predicting protein interface, and classifying diseases demand a model…

Machine Learning · Computer Science 2021-10-07 Jie Zhou , Ganqu Cui , Shengding Hu , Zhengyan Zhang , Cheng Yang , Zhiyuan Liu , Lifeng Wang , Changcheng Li , Maosong Sun

Explainable artificial intelligence (XAI) is an important area in the AI community, and interpretability is crucial for building robust and trustworthy AI models. While previous work has explored model-level and instance-level explainable…

Machine Learning · Computer Science 2025-12-05 Xudong Wang , Ziheng Sun , Chris Ding , Jicong Fan

Graph neural networks (GNNs) have achieved superior performance in various applications, but training dedicated GNNs can be costly for large-scale graphs. Some recent work started to study the pre-training of GNNs. However, none of them…

Machine Learning · Computer Science 2021-10-27 Qi Zhu , Carl Yang , Yidan Xu , Haonan Wang , Chao Zhang , Jiawei Han

Graph learning is a prevalent domain that endeavors to learn the intricate relationships among nodes and the topological structure of graphs. Over the years, graph learning has transcended from graph theory to graph data mining. With the…

Artificial Intelligence · Computer Science 2024-09-24 Shaopeng Wei , Jun Wang , Yu Zhao , Xingyan Chen , Qing Li , Fuzhen Zhuang , Ji Liu , Fuji Ren , Gang Kou

Graphs are complex objects that do not lend themselves easily to typical learning tasks. Recently, a range of approaches based on graph kernels or graph neural networks have been developed for graph classification and for representation…

Machine Learning · Computer Science 2022-05-19 Chen Cai , Yusu Wang

Structural knowledge graph foundation models aim to generalize reasoning to completely new graphs with unseen entities and relations. A key limitation of existing approaches like Ultra is their reliance on a single relational transformation…

Artificial Intelligence · Computer Science 2025-12-30 Ling Xin , Mojtaba Nayyeri , Zahra Makki Nayeri , Steffen Staab

In many ways, graphs are the main modality of data we receive from nature. This is due to the fact that most of the patterns we see, both in natural and artificial systems, are elegantly representable using the language of graph structures.…

Machine Learning · Computer Science 2023-09-06 Petar Veličković

Many applications of machine learning require a model to make accurate pre-dictions on test examples that are distributionally different from training ones, while task-specific labels are scarce during training. An effective approach to…

Machine Learning · Computer Science 2020-02-20 Weihua Hu , Bowen Liu , Joseph Gomes , Marinka Zitnik , Percy Liang , Vijay Pande , Jure Leskovec

Graph neural networks are powerful architectures for structured datasets. However, current methods struggle to represent long-range dependencies. Scaling the depth or width of GNNs is insufficient to broaden receptive fields as larger GNNs…

Machine Learning · Computer Science 2022-01-24 Zhanghao Wu , Paras Jain , Matthew A. Wright , Azalia Mirhoseini , Joseph E. Gonzalez , Ion Stoica

Label propagation is a powerful and flexible semi-supervised learning technique on graphs. Neural networks, on the other hand, have proven track records in many supervised learning tasks. In this work, we propose a training framework with a…

Machine Learning · Computer Science 2017-03-16 Thang D. Bui , Sujith Ravi , Vivek Ramavajjala

The crux of graph classification lies in the effective representation learning for the entire graph. Typical graph neural networks focus on modeling the local dependencies when aggregating features of neighboring nodes, and obtain the…

Machine Learning · Computer Science 2024-01-02 Wenjie Pei , Weina Xu , Zongze Wu , Weichao Li , Jinfan Wang , Guangming Lu , Xiangrong Wang

Despite the remarkable success achieved by graph convolutional networks for functional brain activity analysis, the heterogeneity of functional patterns and the scarcity of imaging data still pose challenges in many tasks. Transferring…

Machine Learning · Computer Science 2022-12-19 Wenhui Cui , Haleh Akrami , Anand A. Joshi , Richard M. Leahy

Recently, research on Text-Attributed Graphs (TAGs) has gained significant attention due to the prevalence of free-text node features in real-world applications and the advancements in Large Language Models (LLMs) that bolster TAG…

Machine Learning · Computer Science 2025-02-25 Yun Zhu , Haizhou Shi , Xiaotang Wang , Yongchao Liu , Yaoke Wang , Boci Peng , Chuntao Hong , Siliang Tang

Generative pretraining (the "GPT" in ChatGPT) enables language models to learn from vast amounts of internet text without human supervision. This approach has driven breakthroughs across AI by allowing deep neural networks to learn from…

Neurons and Cognition · Quantitative Biology 2025-09-23 Thomas Serre , Ellie Pavlick

Graph-structured data appears frequently in domains including chemistry, natural language semantics, social networks, and knowledge bases. In this work, we study feature learning techniques for graph-structured inputs. Our starting point is…

Machine Learning · Computer Science 2017-09-26 Yujia Li , Daniel Tarlow , Marc Brockschmidt , Richard Zemel

Transformer-based pre-trained models have gained much advance in recent years, becoming one of the most important backbones in natural language processing. Recent work shows that the attention mechanism inside Transformer may not be…

Computation and Language · Computer Science 2022-10-27 Yile Wang , Linyi Yang , Zhiyang Teng , Ming Zhou , Yue Zhang

The inference of gene regulatory networks (GRNs) is a foundational stride towards deciphering the fundamentals of complex biological systems. Inferring a possible regulatory link between two genes can be formulated as a link prediction…

Machine Learning · Computer Science 2025-04-25 Binon Teji , Swarup Roy

Graph foundation models (GFMs) have recently attracted interest due to the promise of graph neural network (GNN) architectures that generalize zero-shot across graphs of arbitrary scales, feature dimensions, and domains. While existing work…

Machine Learning · Computer Science 2026-03-25 Benjamin Gutteridge , Michael Bronstein , Xiaowen Dong

The principal benefit of unsupervised representation learning is that a pre-trained model can be fine-tuned where data or labels are scarce. Existing approaches for graph representation learning are domain specific, maintaining consistent…

Machine Learning · Computer Science 2024-12-03 Alex O. Davies , Riku W. Green , Nirav S. Ajmeri , Telmo M. Silva Filho

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