Transfer learning for predicting human skin sensitizers

Chun Wei Tung, Yi Hui Lin, Shan Shan Wang

Research output: Contribution to journalArticlepeer-review

18 Citations (Scopus)


Computational prioritization of chemicals for potential skin sensitization risks plays essential roles in the risk assessment of environmental chemicals and drug development. Given the huge number of chemicals for testing, computational methods enable the fast identification of high-risk chemicals for experimental validation and design of safer alternatives. However, the development of robust prediction model requires a large dataset of tested chemicals that is usually not available for most toxicological endpoints, especially for human data. A small training dataset makes the development of effective models difficult with insufficient coverage and accuracy. In this study, an ensemble tree-based multitask learning method was developed incorporating three relevant tasks in the well-defined adverse outcome pathway (AOP) of skin sensitization to transfer shared knowledge to the major task of human sensitizers. The results show both largely improved coverage and accuracy compared with three state-of-the-art methods. A user-friendly prediction server was available at As AOPs for various toxicity endpoints are being actively developed, the proposed method can be applied to develop prediction models for other endpoints.

Original languageEnglish
Pages (from-to)931-940
Number of pages10
JournalArchives of Toxicology
Issue number4
Publication statusPublished - Apr 1 2019


  • Adverse outcome pathway
  • Allergic contact dermatitis
  • Alternative method
  • ExtraTrees
  • Multitask learning
  • Skin sensitization

ASJC Scopus subject areas

  • Toxicology
  • Health, Toxicology and Mutagenesis


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