Table 1 Root-mean-square errors (RMSEs) in kcal/mol for total molecular energies and vertical ionization potentials (IP) and electron affinities (EA).
From: Teaching a neural network to attach and detach electrons from molecules
Model | Test data set | Cation | Neutral | Anion | IP | EA |
|---|---|---|---|---|---|---|
ANI | Ions-12 | 8.4 | 5.1 | 5.0 | 9.4 | 6.9 |
Ions-16 | 10.8 | 4.4 | 4.9 | 11.0 | 5.9 | |
Ions-16 (ens5) | 10.0 | 4.0 | 4.6 | 10.2 | 5.3 | |
AIMNet | Ions-12 | 4.1 | 3.7 | 3.0 | 4.7 | 4.4 |
Ions-16 | 6.3 | 3.2 | 3.4 | 6.5 | 4.0 | |
Ions-16 (ens5) | 5.3 | 2.6 | 2.8 | 5.3 | 3.1 | |
ChEMBL-20 (ens5) | 12.8 | 5.3 | 6.0 | 9.2 | 2.9 | |
AIMNet-MT | Ions-12 | 3.5 | 3.4 | 2.8 | 4.1 | 3.9 |
Ions-16 | 5.4 | 3.0 | 3.2 | 5.5 | 3.5 | |
Ions-16 (ens5) | 4.9 | 2.5 | 2.7 | 5.0 | 3.0 | |
ChEMBL-20 (ens5) | 13.0 | 4.3 | 5.4 | 10.3 | 3.0 | |
AIMNet-NSE | Ions-12 | 3.6 | 3.4 | 2.9 | 4.1 | 3.9 |
Ions-16 | 3.9 | 3.1 | 3.1 | 4.1 | 3.6 | |
Ions-16 (ens5) | 3.4 | 2.5 | 2.6 | 3.5 | 3.0 | |
ChEMBL-20 (ens5) | 4.0 | 3.4 | 3.8 | 2.7 | 2.4 |
