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.

The 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. 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