Improving Multi-Task GNNs for Molecular Property Prediction via Missing Label Imputation
文献类型:期刊论文
作者 | Fenyu Hu![]() ![]() |
刊名 | Machine Intelligence Research
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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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