IDEA-AI4S/

MolInst_FS_125K_Scaffold_SMILES-MMChat

Forward Reaction Prediction Dataset (derived from MolInstruct)

molecule representation format: 1D SMILES will further encode into 2D graph features

We use scaffold splitting to reconstruct the train-split. We use SMolInstruct FS train split as the sample pool.

For Detail, refer to PRESTO: Progressive Pretraining Enhances Synthetic Chemistry Outcomes: https://arxiv.org/pdf/2406.13193