SCF iteration reduction on QH9 (OOD-S)
36Relative Iteration Reduction (1 - RIC)QHNet (Zhang et al. [2024])
Evaluation results
| Method | Links | |
|---|---|---|
| QHNet (Zhang et al. [2024])Theory=B3LYP/SVP, Note=QH9 dataset, with subsampled test set, Self-consistency tuning=true2026.04 | 36 | |
| QHNet (Yu et al. [2024])Theory=B3LYP/SVP, Note=OOD: train and validation on < 22, test on up to 29 atoms2026.04 | 28 |