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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

AttributeDescriptionDimension
Node
 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
Edge
 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