Datasetpublic

IDEA-AI4S/SMol_FS_Filtered_875K_SMILES-MMChat

Forward Reaction Prediction Dataset (derived from SMolInstruct) molecule representation format: 1D SMILES will further encode into 2D graph features We filtered out overlapping samples from original train-split (test-set: MolInstruct-Forward Reaction Prediction) For Detail, refer to PRESTO: Progressive Pretraining Enhances Synthetic Chemistry Outcomes: https://arxiv.org/pdf/2406.13193

sourceHugging Faceupdated 2y agoView on Hugging Face

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Dataset Card

Forward Reaction Prediction Dataset (derived from SMolInstruct)

—molecule representation format: 1D SMILES
—will further encode into 2D graph features
—We filtered out overlapping samples from original train-split (test-set: MolInstruct-Forward Reaction Prediction)

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