Model Card for ReactionT5v2 retrosynthesis This is a ReactionT5 pre trained to predict the reactants of reactions. You can use the demo here. Model Sources Repository: https://github.com/sagawatatsuya/ReactionT5v2 Paper: https://jcheminf.biomedcentral.com/articles/10.1186/s13321 025 01075 4 Demo: https://huggingface.co/spaces/sagawa/ReactionT5 Uses You can use this model for retrosynthesis prediction or fine tune this model with your dataset. How to Get Started with the Model Use the code below to get started with the model. Training Details Training Procedure We used the Open Reaction Database (ORD) dataset for model training. In addition, we used USPTO 50k dataset's test split to prevent data leakage. The command used for training is the following. For more information about data preprocessing and training, please refer to the paper and GitHub repository. Results Model Training set Test set Top 1 [% acc.] Top 2 [% acc.] Top 3 [% acc.] Top 5 [% acc.] Sequence to sequence USPTO 50k USPTO 50k 37.4 52.4 57.0 Molecular Transformer USPTO 50k USPTO 50k 43.5 60.5 SCROP USPTO 50k USPTO 50k 43.7 60.0 65.2 T5Chem USPTO 50k USPTO 50k 46.5 64.4 70.5 CompoundT5 USPTO 50k USPTO 50k 44,2 55.2 61…
We use cookies for essential functionality and analytics. You can accept or reject analytics cookies.Cookie policy