DeepMech: A Machine Learning Framework for Chemical Reaction Mechanism Prediction

Dataset and pretrained models for the paper DeepMech: A Machine Learning Framework for Chemical Reaction Mechanism Prediction. The repository contains atom-mapped elementary reaction steps in SMILES format, along with pretrained machine learning models for chemical reaction mechanism prediction. The dataset is organized into training, validation, and test splits by providing train.txt, val.txt, and test.txt files containing one atom-mapped reaction step per line. 🔗 GitHub Repository: https://github.com/alhqlearn/DeepMech.git