Progress towards machine learning reaction rate constants
Quantum and classical reaction rate constant calculations come at the cost of exploring
potential energy surfaces. Due to the “curse of dimensionality”, their evaluation quickly …
potential energy surfaces. Due to the “curse of dimensionality”, their evaluation quickly …
Machine learning the quantum flux–flux correlation function for catalytic surface reactions
A dataset of fully quantum flux–flux correlation functions and reaction rate constants was
constructed for organic heterogeneous catalytic surface reactions. Gaussian process …
constructed for organic heterogeneous catalytic surface reactions. Gaussian process …
Addition to “Machine Learning Quantum Reaction Rate Constants”
The data set generated to train and test the DNN in the manuscript has been published
online. 1 The data consist of computed quantum reaction rate constants multiplied by the …
online. 1 The data consist of computed quantum reaction rate constants multiplied by the …