GPR for Rate Constants

This page is a source to download python and jupyter notebook software to do GP training and prediction on a database of corrections to the Eckart transmission coefficient for any reaction.  Click on the link below to download the folder with the software, README, sample input output, etc. he README file in the downloaded folder should be read first for instructions and details.



  1. Apurba Nandi, Joel M. Bowman, Paul L. Houston, A Machine Learning Approach for Rate Constants II: Clustering, Training, and Predictions for the O(3P)+HCl -> OH+Cl Reaction, J Phys. Chem. A 2020, Publication Date:June 16, 2020,
  2. Paul L. Houston, Apurba Nandi, Joel M. Bowman, A Machine Learning Approach for Prediction of Rate Constant, J. Phys. Chem. Lett. 2019, 10, 17, 5250-5258

Here are updated figures from Ref. 2 using new training reported in ref. 1