TABLE I.
Mean absolute errors for different datasets used for training and testing of the QDπ model.a Boldface denotes a vector.
| ANI-1x | S66 | TB | AA | NA | PA | COMP5 | HB | T15 | SQM | |||
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| E | F | ΔE | ΔE | ΔE | ΔE | ΔE | E | F | ΔE | ΔE | ΔE | |
| QDπ | 0.83 | 1.16 | 0.13 | 0.82 | 0.09 | 0.17 | 0.39 | 1.48 | 1.14 | 0.44 | 0.70 | 2.53 |
| AIQM1 | ⋯ | 3.10 | 0.57 | 2.07 | 7.30 | 4.71 | 5.06 | ⋯ | 2.59 | 0.71 | 1.37 | 2.75 |
| ANI-1x | 1.48 | 4.48 | 1.41 | 1.73 | 86.95 | 52.68 | 43.02 | 1.96 | 3.72 | 1.25 | 1.63 | 16.85 |
| ANI-2x | 1.07 | 2.11 | 0.37 | 1.76 | 70.52 | 52.48 | 23.80 | 1.67 | 1.86 | 1.40 | 1.00 | 13.64 |
| GFN2-xTB | ⋯ | 5.81 | 0.74 | 5.68 | 5.77 | 8.45 | 7.35 | ⋯ | 4.33 | 0.85 | 2.84 | 4.12 |
| GFN1-xTB | ⋯ | 4.69 | 0.77 | 5.23 | 5.00 | 11.73 | 4.43 | ⋯ | 3.68 | 0.87 | 5.32 | 4.10 |
| DFTB3 | ⋯ | 7.58 | 1.14 | 5.45 | 8.63 | 10.85 | 12.54 | ⋯ | 5.46 | 1.17 | 3.65 | 4.59 |
| DFTB/ChIMES | ⋯ | 4.82 | 1.72 | 5.04 | 9.47 | 9.70 | 12.87 | ⋯ | 4.14 | 1.36 | 3.00 | 6.70 |
| ODM2 | ⋯ | 12.80 | 1.24 | 3.37 | 9.13 | 5.26 | 6.04 | ⋯ | 9.97 | 1.29 | 3.64 | 3.99 |
| PM6 | ⋯ | 12.96 | 1.19 | 4.90 | 11.23 | 11.03 | 17.84 | ⋯ | 9.33 | 1.24 | 5.60 | 5.30 |
| PM6-D3H4X | ⋯ | 13.60 | 0.63 | 5.44 | 9.67 | 11.72 | 7.78 | ⋯ | 10.27 | 0.84 | 6.16 | 6.61 |
| PM7 | ⋯ | 11.98 | 0.84 | 4.34 | 7.24 | 10.72 | 10.11 | ⋯ | 8.54 | 1.00 | 3.74 | 5.93 |
| AM1 | ⋯ | 14.95 | 2.17 | 5.01 | 4.43 | 7.32 | 13.51 | ⋯ | 12.13 | 2.57 | 3.99 | 4.13 |
| MNDO/d | ⋯ | 15.14 | 6.67 | 9.69 | 11.71 | 11.29 | 13.07 | ⋯ | 11.52 | 9.36 | 7.78 | 5.18 |
a
Mean absolute errors in the energy (E, kcal/mol), forces (F, kcal/mol/Å), and ΔE for ANI-1x,74,127 S66x8 (S66),74,131,132 TautoBase (TB),134,135 amino acid and nucleic acid proton affinities (AA and NA),136 PA26 (PA),137 COMP5,74,128–130 HB375x10 (HB),133 Taut15 (T15),137 and RegioSQM20 (SQM)138 databases. The datasets on the right were not part of the QDπ training.