FlowER - Mechanistic datasets and model checkpoint

This repository contains the train, validation, and test datasets used for training the FlowER model, along with the model checkpoint files. These checkpoint files allow full reproducibility of all data used in the FlowER paper.There are three checkpoints forFlowER model trained on dataset, which allows full reproducibility of all main Figures in the FlowER paperFlowER-large model trained on dataset, which allows a reproducibility of Figure 2a in the FlowER paperFlowER-large model trained on revistied dataset, which we have corrected minor errors in the mechanistic templates including intramolecular proton transfer reactionsThere are two datasets,flower_dataset: the mechanstic dataset for full reproducibility of all main data used in the FlowER paper.flower_new_dataset: revistied mechanstic dataset which we have corrected minor errors in the mechanistic templatesIn both datasets, the train, validation, and test datasets are recorded at the elementary step level. Each line in the text files follows the format:reactants>>products|NumberReactants 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.The FlowER model can be found at: https://github.com/FongMunHong/FlowER