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| Feature subset | MAE/kcal mol−1 | ||
|---|---|---|---|
| Train | Test | Literature | |
| UFF MA | 0.98 | 1.02 | 1.68 |
| AM1 MA | 0.99 | 1.04 | 1.44 |
| AM1 TS | 0.94 | 0.99 | 1.17 |
| AM1 All | 0.91 | 0.96 | 1.03 |
| PM6 MA | 0.98 | 1.05 | 1.43 |
| PM6 TS | 0.99 | 1.04 | 1.42 |
| PM6 All | 0.98 | 1.06 | 1.28 |
| DFT MA | 0.95 | 1.01 | 1.65 |
