ATG R Addition MultipleBond #585
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+138,650
−9,155
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This PR simply refits the rate tree for
R_Addition_MultipleBond
. I had to change the logic node forYJ
to1 *3 R u[1,2,3,4] px
(source) before running ATG.The zip file below contains the notebook for running ATG. Since there are nearly 3000 training reactions for this family, the notebook takes ~3 hours to run on supercloud. However, 85% of these training reactions are from group additivity on CBS-QB3 calculations. On the bright side, the decision tree can basically reproduce the results from GAV since the uncertainty estimation from the newly trained rate tree is probably the lowest I've seen: median error of k_estimated / k_true was only 1.6 and the mean error was only 2 as shown at the bottom of the notebook. For reference, the median error of retroene was 2.5, ketoenol was 2.6, diels alder was 6.1. Although it's nice that the decision tree fits the GAV results well, these training reactions did not come from TST calculations so it's unclear how accurate the training data is. I think this topic is ultimately outside the scope of this PR but I wanted to document it for future discussion.
tree_fitting_notebook_supercloud.ipynb.zip