About Robert Paton
Research in the Paton group is focused on the development and application of computational tools to accelerate chemical discovery. Quantum chemistry, open source software and statistical modeling tools are used to explore organic reactivity and selectivity aided by extensive collaborations with experimentalists.
Intro Content
Nature Communications
Prediction of organic homolytic bond dissociation enthalpies at near chemical accuracy with sub-second computational cost
A graph convolutional neural network can be trained to reproduce quantum mechanical energetics within a kcal/mol for a fraction of the cost.
