IDEA-AI4S/

SMol_RS_Filtered_825K_SMILES-MMChat

Retrosynthesis Prediction Dataset (derived from SMolInstruct)

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

We filtered out overlapping samples from the original train-split (test-set: MolInstruct-Retrosynthesis Prediction) We only include single-step retrosynthesis prediction.

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