Generation Tasks›Reaction Prediction

Reaction Prediction

Predict chemical reaction outcomes and products

Task Overview

Reaction prediction involves predicting the products of chemical reactions given reactants and reaction conditions. This task helps chemists understand reaction mechanisms and plan synthetic routes more effectively.

Impact

Accurate reaction prediction can significantly reduce the time and resources spent on experimental trial-and-error in synthetic chemistry. It enables computational planning of synthetic routes and helps identify potential side products.

Generalization

Models need to generalize across diverse reaction types, reagents, and conditions, including reactions not explicitly seen during training.

Product

Small-molecule.

Pipeline Stage

Synthesis planning and manufacturing.

Usage Example

You can access generation tasks using the PyTDC library:

from tdc_ml.generation import ReactionPrediction

# Load the task
task = ReactionPrediction()

# Generate or predict
result = task.generate()
print(result)

Key Features

  • ✓State-of-the-art generative models and baselines
  • ✓Standardized evaluation metrics and benchmarks
  • ✓Oracle functions for property evaluation
  • ✓Integration with popular deep learning frameworks

Resources