A graph encoder that aligns reactant and product atoms, plus a reaction-center-aware decoder, improves prediction of reaction conditions, yield, and selectivity across several benchmarks.
Reagent prediction with a molecular transformer improves reaction data quality
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Learning Chemical Reaction Representation with Reactant-Product Alignment
A graph encoder that aligns reactant and product atoms, plus a reaction-center-aware decoder, improves prediction of reaction conditions, yield, and selectivity across several benchmarks.