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Table 1 Descriptions of node and edge features

From: A self-attention based message passing neural network for predicting molecular lipophilicity and aqueous solubility

 Atom typeAll currently known chemical elements118
 DegreeNumber of heavy atom neighbors6
 Formal chargeCharge assigned to an atom (− 2, − 1, 0, 1, 2)5
 Chirality labelR, S, unspecified and unrecognized type of chirality4
 Hybridizationsp, sp2, sp3, sp3d, or sp3d25
 AromaticityAromatic atom or not1
 Bond typeSingle, double, triple, or aromatic4
 RingWhether the bond is in a ring1
 Bond stereoNature of the bond’s stereochemistry (none, any, Z, E, cis, or trans)6