DOI: 10.3390/ijms241511966 ISSN: 1422-0067

A Benchmark Study of Graph Models for Molecular Acute Toxicity Prediction

Rajas Ketkar, Yue Liu, Hengji Wang, Hao Tian
  • Inorganic Chemistry
  • Organic Chemistry
  • Physical and Theoretical Chemistry
  • Computer Science Applications
  • Spectroscopy
  • Molecular Biology
  • General Medicine
  • Catalysis

With the wide usage of organic compounds, the assessment of their acute toxicity has drawn great attention to reduce animal testing and human labor. The development of graph models provides new opportunities for acute toxicity prediction. In this study, five graph models (message-passing neural network, graph convolution network, graph attention network, path-augmented graph transformer network, and Attentive FP) were applied on four toxicity tasks (fish, Daphnia magna, Tetrahymena pyriformis, and Vibrio fischeri). With the lowest prediction error, Attentive FP was reported to have the best performance in all four tasks. Moreover, the attention weights of the Attentive FP model helped to construct atomic heatmaps and provide good explainability.

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