Figure 4
W–L neural network for predicting bond changes between every pair of atoms in 2,3-pentandione. (i) Molecular SMILES converted to attributed graph. (ii) Atom descriptors generated by incorporating information from neighboring atoms. (iii) Updated new atom features after iterations, calculation of atom local and global features vector and final prediction of reactivity for each pair of atoms. (iv) Calculated scores for each likelihood bond change by W–L neural network. (v) Potential products enumerated after removal of those failing chemical valence rules. (vi): W–L difference network model for ranking pyrolysis reactions enumerated based on the most probable bond changes. (vii) Predicted pyrolysis reactions ranked from 1 to 25 and their associated products (P).
