Table 1 Overview of the pre-training datasets
From: Prediction of chemical reaction yields with large-scale multi-view pre-training
Dataset | # Reactions | # Training | # Validation | # Test | Task type |
|---|---|---|---|---|---|
USPTO-2 | 1055411 | 949869 | 52771 | 52771 | Self-supervised |
USPTO-CJHIF | 646631 | 581967 | 32332 | 32332 | Supervised |