Generate ML Training Data for Bond Dissociation Energy Prediction Model (10:33)ΒΆ

This example outlines a workflow that generates new training data for the model described in the tutorial Machine Learning to Predict Bond Dissociation Energies w/ALFABET (5:54). For more details see the following reference:

St. John, P.C.; Guan, Y.; Kim, Y.; Kim, S.; Paton, R.S. (2020): Prediction of organic homolytic bond dissociation enthalpies at near chemical accuracy with sub-second computational cost. Nature Communications. https://doi.org/10.1038/s41467-020-16201-z

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