README.md

metadata

title: Chemical Reaction Predictor
emoji: 🧪
colorFrom: blue
colorTo: green
sdk: streamlit
app_file: app.py
pinned: false

🧪 Chemical Reaction Predictor

This application predicts the products of chemical reactions using a state-of-the-art T5-based model.

How to Use the App

1. Input Molecules: You have two options:
   • Use the ✍️ Chemical Drawing Tool to draw the reactant and reagent molecules.
   • Switch to the ⌨️ SMILES Text Input tab and paste the SMILES strings directly.
2. Load Examples (Optional): Use the dropdown in the sidebar to load pre-defined example reactions to see how the app works.
3. Set Parameters: In the sidebar, you can select the number of predictions you want to generate.
4. Predict: Click the "Predict Product" button to see the results.

About the Model

This application uses the sagawa/ReactionT5v2-forward-USPTO_MIT model, which has been fine-tuned for forward reaction prediction.

For more details about the model, please visit its page on the Hugging Face Hub.