• Corpus ID: 231639222

Elucidating atmospheric brown carbon -- Supplanting chemical intuition with exhaustive enumeration and machine learning

@inproceedings{Tapavicza2021ElucidatingAB,
  title={Elucidating atmospheric brown carbon -- Supplanting chemical intuition with exhaustive enumeration and machine learning},
  author={Enrico Tapavicza and Guido Falk von Rudorff and David O. De Haan and M. Contin and Christian George and Matthieu Riva and O. Anatole von Lilienfeld},
  year={2021}
}
To unravel the structures of constitutional C 12 H 12 O 7 isomers, identified as light-absorbing photooxidation products of syringol in atmospheric chamber experiments, we apply a combined graph-based molecule generator and machine learning workflow. To accomplish this in a bias-free manner, molecular graphs of the entire chemical subspace of C 12 H 12 O 7 were generated, under only the assumption that the isomers contain two C 6 -rings; this led to 260 million molecular graphs, of which 120… 

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