Table 1 Selected results from the AGoRaS network that illustrates the SMILES notation and equivalent chemical equation representation.

From: Autonomous design of new chemical reactions using a variational autoencoder

SMILES equation

Chemical equation

ΔG (eV)

[O]=[C]=[O] + 2[H][H] → [H][C]([H])=[O] + [H][O][H]

CO2 + 2H2 → CH2O + H2O

0.204

1[H][C] + 2H][O][H] → 4[H][H] + 1[O]= [C]=[O]

CH4 + 2H2O → 4H2 + CO2

0.047

[H][O][C]([H])([H])[C](=[O])[O][C]([H])([H])[H] → [H][O][C]([H])([H])[C]([H])([H])[H] + [O]=[C]=[O]

C3H6O3 → C2H6O + CO2

−0.486

  1. The rightmost column is the associated predicted Gibbs energy from the semi-empirical calculation.
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