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Reaction Predictor
Real-Time Reaction Prediction
Predict reaction outcomes with 94% accuracy using our advanced machine learning models. Get instant feedback on reaction feasibility, optimal conditions, and expected yields.
Try the Predictor
Example Reactions:
94% Accuracy Rate
Validated against experimental data from over 50,000 reactions. Continuously improved through active learning.
Multi-Task Prediction
Predict products, yields, and optimal conditions simultaneously. Includes uncertainty quantification for reliable decision-making.
Model Architecture & Research
Our reaction prediction models are based on transformer architectures fine-tuned on large-scale reaction datasets. The system incorporates attention mechanisms to model long-range dependencies in molecular transformations.
Key References
- •Schwaller, P., et al. (2019). "Molecular transformer: a model for uncertainty-calibrated chemical reaction prediction." ACS Central Science, 5(9), 1572-1583.DOI
- •Ahn, S., et al. (2020). "Unified deep learning model for multi-task reaction predictions with explanation." Journal of Chemical Information and Modeling, 60(6), 2872-2883.DOI
- •Strubell, E., et al. (2019). "Energy and policy considerations for deep learning in NLP."Proceedings of ACL. Highlights computational efficiency considerations in transformer models.arXiv