Site-specific graph neural network for predicting protonation energy of oxygenate molecules

no code implementations • 18 Sep 2019 • Romit Maulik, Rajeev Surendran Array, Prasanna Balaprakash

These oxygenated molecules have adequate carbon, hydrogen, and oxygen atoms that can be used for developing new value-added molecules (chemicals or transportation fuels).

Molecular Property Prediction Property Prediction