Forward Reaction Prediction: A helper for organic synthesis
(1) Draw your reactants and click Get SMILES from Drawing.
(2) Add the catalyst, base or acid in the second box — the buttons
put it there for you. Supplying it improves the prediction, and
keeping it out of the reactant box: the model was
trained with the two kinds of species in separate fields.
(3) Click Predict Products. Output is drawn by RDKit.js from the
model's raw SMILES.
checking server…
Model: trained on reaction data from patents,
textbooks and research publications.
Built on ReactionT5v2 (Sagawa & Kojima,
J. Cheminform.2025,
,
MIT-licensed), fine-tuned on Pistachio data
(NextMove). This web interface built independently.
Beam width:10
Show top-k:4
Beam width shapes products 2 and below. The first product is
always decoded greedily, which is measurably more accurate
than taking the top beam.
Reactants— species that end up in the product
Catalyst / base / acid / solvent— optional, not in the product
Add catalyst / base— appends to the catalyst box
Test reactions:
Predicted products
Enjoying the tool?
This reaction predictor is free to use. If you're finding it helpful,
please share your name and email — it helps me understand who's using it
and justify keeping the service running. You can keep using it either way.