Machine learning activation energies of chemical reactions

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Application of machine learning (ML) to the prediction of reaction activation barriers is a new and exciting field for these algorithms. The works covered here are specifically those in which ML is trained to predict the activation energies of homogeneous chemical reactions, where the activation energy is given by the energy difference between the reactants and transition state of a reaction. Particular attention is paid to works that have applied ML to directly predict reaction activation energies, the limitations that may be found in these studies, and where comparisons of different types of chemical features for ML models have been made. Also explored are models that have been able to obtain high predictive accuracies, but with reduced datasets, using the Gaussian process regression ML model. In these studies, the chemical reactions for which activation barriers are modeled include those involving small organic molecules, aromatic rings, and organometallic catalysts. Also provided are brief explanations of some of the most popular types of ML models used in chemistry, as a beginner's guide for those unfamiliar.
Original languageEnglish
Article numbere1593
JournalWIREs Computational Molecular Science
Issue number4
Early online date30 Dec 2021
Publication statusPublished - 7 Jul 2022


  • activation barriers
  • chemical reactions
  • data
  • machine learning
  • reactivity prediction

ASJC Scopus subject areas

  • Biochemistry
  • Computer Science Applications
  • Physical and Theoretical Chemistry
  • Computational Mathematics
  • Materials Chemistry


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