Machine learning predictions of bond dissociation energies (BDEs)
This tool predicts BDEs for single, noncyclic bonds in neutral organic molecules consisting of C, H, O, and N atoms. Mean absolute errors are typically less than 1 kcal/mol for most compounds. To use, enter a SMILES string above (or use the drawing tool) and press submit. Reference DFT-calculated BDEs used as training can be displayed for any predicted bond using the neighbors link.
For more info, see our publications:
St. John, P. C., Guan, Y., Kim, Y., Kim, S., and Paton, R. S. Prediction of organic homolytic bond dissociation enthalpies at near chemical accuracy with sub-second computational cost. Nat Commun 11, 2328 (2020). https://doi.org/10.1038/s41467-020-16201-z
St. John, P. C., Guan, Y., Kim, Y., Etz, B. D., Kim S., and Paton, R. S. Quantum chemical calculations for over 200,000 organic radical species and 40,000 associated closed-shell molecules. Sci Data 7, 244 (2020). https://doi.org/10.1038/s41597-020-00588-x
Sowndarya, S. S. V., Kim, K., Kim, S., St. John, P. C., and Paton, R. S Expansion of Bond Dissociation Prediction with Machine Learning to Medicinally and Environmentally Relevant Chemical Space. Digit. Discov. 2, 1900 (2023) https://doi.org/10.1039/D3DD00169E