Nature Communications (Jun 2021)

Algebraic graph-assisted bidirectional transformers for molecular property prediction

  • Dong Chen,
  • Kaifu Gao,
  • Duc Duy Nguyen,
  • Xin Chen,
  • Yi Jiang,
  • Guo-Wei Wei,
  • Feng Pan

DOI
https://doi.org/10.1038/s41467-021-23720-w
Journal volume & issue
Vol. 12, no. 1
pp. 1 – 9

Abstract

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Despite considerable efforts, quantitative prediction of various molecular properties remains a challenge. Here, the authors propose an algebraic graph-assisted bidirectional transformer, which can incorporate massive unlabeled molecular data into molecular representations via a self-supervised learning strategy and assisted with 3D stereochemical information from graphs.