FlowER - Mechanistic datasets and model checkpoint (May 29 2026)

Abstract

This archive only contains the flower_new_dataset and it's checkpoint: revised mechanistic dataset which we have corrected minor errors in the mechanistic templates.Train, validation, and test datasets are recorded at the elementary step level. Each line in the text files follows the format: reactants>>products|Number Reactants and products are represented with atom-mapped SMILES.The Number represents the overall reaction index. That is, elementary steps with the same Number originate from the same overall reaction.Our FlowER model can be found at: https://github.com/FongMunHong/FlowER