Role-Aware Morgan Fingerprints for Reaction Yield Prediction
Predicting reaction yield from molecular structure and reaction context can cut experimental trial-and-error and speed up condition screening in synthetic chemistry. Recent methods for this task use learned representations such as graph neural networks or Transformer encoders over reaction SMILES (Simplified Molecular...
Chinmay Mirji, P. Shekhar, Foram Madiyar et al.
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