Table 2 Atom features used in the 2023 model
Feature | Description [unit] (type) |
|---|---|
Atomic number | One hot encoded [all atoms in dataset] (array[bool]) |
Atomic radius | Slater data from Mendeleev library [pm] (int) |
Neutrons | Number of neutrons [–] (int) |
Electronegativity | Pauling scale [–] (float) |
Electron affinity | Value from Mendeleev library [eV] (float) |