AI-Assisted Exploration of Superionic Glass-Type Li+ Conductors with Aromatic Structures

Kan Hatakeyama-Sato, Toshiki Tezuka, Momoka Umeki, Kenichi Oyaizu*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

39 Citations (Scopus)


It has long remained challenging to predict the properties of complex chemical systems, such as polymer-based materials and their composites. We have constructed the largest database of lithium-conducting solid polymer electrolytes (104 entries) and employed a transfer-learned graph neural network to accurately predict their conductivity (mean absolute error of less than 1 on a logarithmic scale). The bias-free prediction by the network helped us to find superionic conductors composed of charge-transfer complexes of aromatic polymers (ionic conductivity of around 10-3 S/cm at room temperature). The glassy design was contrary to the traditional concept of rubbery polymer electrolytes, but it was found to be appropriate to achieve fast, decoupled motion of ionic species from polymer chains and to enhance thermal and mechanical stability. The unbiased suggestions generated by machine learning models can help researches to discover unexpected chemical phenomena, which could also induce a paradigm shift of energy-related functional materials.

Original languageEnglish
Pages (from-to)3301-3305
Number of pages5
JournalJournal of the American Chemical Society
Issue number7
Publication statusPublished - 2020 Feb 19

ASJC Scopus subject areas

  • Catalysis
  • Chemistry(all)
  • Biochemistry
  • Colloid and Surface Chemistry


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