Table 1 Table of typical (molecular) graph features used in literature54,269.
From: Graph neural networks for materials science and chemistry
Graph-level | Attributes | Description |
|---|---|---|
nodes | atom-type | type of atoms (one-hot) |
chirality | R or S (one-hot or null) | |
degree | number of covalent bonds (one-hot) | |
radical | number of radical electrons (integer) | |
hybridization | sp, sp2, sp3… (one-hot) | |
aromaticity | part of an aromatic system (binary) | |
charge | formal charge (integer) | |
edges | bond-type | single, double, … (one-hot) |
conjugation | is conjugated (binary) | |
ring | bond is part of a ring (binary) | |
stereo | None, Any, Z, E (one-hot) | |
graph | weight | average atomic weight (float) |
bonds | average bonds per atom (float) |
