文章基本信息

标题：Effect of missing data on multitask prediction methods
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作者：Antonio de la Vega de León ; Beining Chen ; Valerie J. Gillet 等
期刊名称：Journal of Cheminformatics
印刷版ISSN：1758-2946
电子版ISSN：1758-2946
出版年度：2018
卷号：10
期号：1
页码：26
DOI：10.1186/s13321-018-0281-z
语种：English
出版社：BioMed Central
摘要：There has been a growing interest in multitask prediction in chemoinformatics, helped by the increasing use of deep neural networks in this field. This technique is applied to multitarget data sets, where compounds have been tested against different targets, with the aim of developing models to predict a profile of biological activities for a given compound. However, multitarget data sets tend to be sparse; i.e., not all compound-target combinations have experimental values. There has been little research on the effect of missing data on the performance of multitask methods. We have used two complete data sets to simulate sparseness by removing data from the training set. Different models to remove the data were compared. These sparse sets were used to train two different multitask methods, deep neural networks and Macau, which is a Bayesian probabilistic matrix factorization technique. Results from both methods were remarkably similar and showed that the performance decrease because of missing data is at first small before accelerating after large amounts of data are removed. This work provides a first approximation to assess how much data is required to produce good performance in multitask prediction exercises.
关键词：Multitask prediction ; Sparse data sets ; Missing data ; Deep neural networks ; Macau