CompleteRXN is a new supervised benchmark for reaction completion created by aligning incomplete USPTO records with curated mechanistic reactions, where the Constrained Reaction Balancer model reaches 99.20% equivalence accuracy on random splits but drops on out-of-distribution cases.
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CompleteRXN: Toward Completing Open Chemical Reaction Databases
CompleteRXN is a new supervised benchmark for reaction completion created by aligning incomplete USPTO records with curated mechanistic reactions, where the Constrained Reaction Balancer model reaches 99.20% equivalence accuracy on random splits but drops on out-of-distribution cases.