中国科学院机构知识库网格
Chinese Academy of Sciences Institutional Repositories Grid
Improving Multi-Task GNNs for Molecular Property Prediction via Missing Label Imputation

文献类型:期刊论文

作者Fenyu Hu; Dingshuo Chen; Qiang Liu; Shu Wu
刊名Machine Intelligence Research
出版日期2023-02
页码1-31
英文摘要

The prediction of molecular properties is a fundamental task in the field of drug discovery. Recently, Graph Neural Networks (GNNs) have been gaining prominence in this area. Since a molecule tends to have multiple correlated properties, there is a great need to develop the multi-task learning ability of GNNs. However, limited by expensive and time-consuming human annotations, collecting complete labels for each task is difficult. As a result, most existing benchmarks involve a lot of missing labels in training data, and the performance of GNNs is impaired for lacking enough supervision information. To overcome this obstacle, we propose to improve multi-task molecular property prediction via missing label imputation. Specifically, a bipartite graph is firstly introduced to model the molecule-task co-occurrence relationships. Then, the imputation of missing labels is transformed into predicting missing edges on this bipartite graph. To predict the missing edges, a graph neural network is devised, which can learn the complex molecule-task co-occurrence relationships. After that, we select reliable pseudo-labels according to the uncertainty of the prediction results. Boosting with enough and reliable supervision information, our approach achieves the state-of-the-art performance on a variety of real-world datasets.

语种英语
源URL[http://ir.ia.ac.cn/handle/173211/57488]  
专题自动化研究所_智能感知与计算研究中心
通讯作者Shu Wu
作者单位中国科学院自动化研究所
推荐引用方式
GB/T 7714
Fenyu Hu,Dingshuo Chen,Qiang Liu,et al. Improving Multi-Task GNNs for Molecular Property Prediction via Missing Label Imputation[J]. Machine Intelligence Research,2023:1-31.
APA Fenyu Hu,Dingshuo Chen,Qiang Liu,&Shu Wu.(2023).Improving Multi-Task GNNs for Molecular Property Prediction via Missing Label Imputation.Machine Intelligence Research,1-31.
MLA Fenyu Hu,et al."Improving Multi-Task GNNs for Molecular Property Prediction via Missing Label Imputation".Machine Intelligence Research (2023):1-31.

入库方式: OAI收割

来源:自动化研究所

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