Deep Learning of Activation Energies

14 February 2020, Version 1
This content is a preprint and has not undergone peer review at the time of posting.

Abstract

Quantitative prediction of reaction properties, such as activation energy, have been limited due to a lack of available training data. Such predictions would be useful for computer-assisted reaction mechanism generation and organic synthesis planning. We develop a template-free deep learning model to predict activation energy given reactant and product graphs and train the model on a new, diverse data set of gas-phase quantum chemistry reactions. We demonstrate that our model achieves accurate predictions and agrees with an intuitive understanding of chemical reactivity. With the continued generation of quantitative chemical reaction data and development of methods that leverage such data, we expect many more methods for reactivity prediction to become available in the near future.

Keywords

Activation energy prediction
Chemical reactions
Graph convolution

Supplementary materials

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