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Add ORD forward reaction prediction demo app
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A newer version of the Gradio SDK is available: 6.2.0

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metadata
title: ORD Forward Reaction Prediction
emoji: 🧪
colorFrom: blue
colorTo: green
sdk: gradio
sdk_version: 5.49.1
app_file: app.py
pinned: false
license: apache-2.0
models:
  - smitathkr1/ord-forward-t5
datasets:
  - smitathkr1/ord-reactions

ORD Forward Reaction Prediction - T5 Model

This is a demo space for testing the smitathkr1/ord-forward-t5 model, which predicts chemical reaction products from reactants.

Model Details

  • Model: T5-based forward reaction prediction model
  • Training Data: 2.3M reactions from the Open Reaction Database (ORD)
  • Training Status: 5 epochs completed
  • Dataset: smitathkr1/ord-reactions

Usage

Enter reactants in SMILES format (e.g., CC(C)N1CCN(C)CC1.Brc1ccccc1) and the model will predict the product.

Input Format

  • Reactants should be in SMILES notation
  • Multiple reactants can be separated by '.'
  • Example: amine.aryl_halide → product

Parameters

  • Max Length: Maximum length of the generated product SMILES
  • Num Beams: Number of beams for beam search (higher = more thorough search)
  • Temperature: Sampling temperature (higher = more diverse outputs)

Examples

The model was trained on various reaction types from the ORD database, including:

  • Buchwald-Hartwig amination reactions
  • Cross-coupling reactions
  • And many other organic reactions

Citation

If you use this model, please cite:

License

Apache 2.0