arXivDaily arXiv每日学术速递 周一至周五更新
arXiv 2005.05537cs.LGcs.SI
收藏

GoGNN:预测结构化实体交互的图的图神经网络

GoGNN: Graph of Graphs Neural Network for Predicting Structured Entity Interactions

University of Technology Sydney(悉尼科技大学);University of Science and Technology of China(中国科学技术大学);University of New South Wales(新南威尔士大学)

Hanchen Wang, Defu Lian, Ying Zhang, Lu Qin, Xuemin Lin

摘要:

实体相互作用预测在许多重要的应用中是必不可少的,例如化学、生物学、材料科学和医学科学。当每个实体由复杂的结构表示时,即结构化实体,问题变得相当具有挑战性,因为涉及两种类型的图:用于结构化实体的局部图和用于捕获结构化实体之间的交互的全局图。我们观察到,现有的结构化实体交互预测的工作不能正确地利用图模型的唯一图。在本文中,我们提出了一个图的图神经网络,即GoGNN,它提取的结构化实体图和实体交互图中的特征在一个层次的方式。我们还提出了双重注意力机制,使模型保持在两个层次的图的邻居的重要性。在真实世界数据集上的大量实验表明,GoGNN在两个代表性的结构化实体相互作用预测任务上的表现优于最先进的方法:化学-化学相互作用预测和药物-药物相互作用预测。我们的代码可以在Github上找到。

英文摘要:

Entity interaction prediction is essential in many important applications such as chemistry, biology, material science, and medical science. The problem becomes quite challenging when each entity is represented by a complex structure, namely structured entity, because two types of graphs are involved: local graphs for structured entities and a global graph to capture the interactions between structured entities. We observe that existing works on structured entity interaction prediction cannot properly exploit the unique graph of graphs model. In this paper, we propose a Graph of Graphs Neural Network, namely GoGNN, which extracts the features in both structured entity graphs and the entity interaction graph in a hierarchical way. We also propose the dual-attention mechanism that enables the model to preserve the neighbor importance in both levels of graphs. Extensive experiments on real-world datasets show that GoGNN outperforms the state-of-the-art methods on two representative structured entity interaction prediction tasks: chemical-chemical interaction prediction and drug-drug interaction prediction. Our code is available at Github.

机构、总结、中文摘要均由AI分析而来,可能存在错误,请以论文正文为准。

↑