Quantum Chemistry Regression

1 papers with code • 1 benchmarks • 0 datasets

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Greatest papers with code

BonDNet: a graph neural network for the prediction of bond dissociation energies for charged molecules

mjwen/bondnet 8 Dec 2020

Because of the use of this difference representation and the introduction of global features, including molecular charge, it is the first machine learning model capable of predicting both homolytic and heterolytic BDEs for molecules of any charge.

Quantum Chemistry Regression