CompleteRXN: Toward Completing Open Chemical Reaction Databases
Chemical reaction datasets such as USPTO suffer from substantial incompleteness, frequently missing byproducts, co-reactants, and stoichiometric coefficients. This limits their applicability and reliability in downstream applications. Here, we introduce CompleteRXN, a large-scale supervised benchmark for reaction completion under realistic missing-data conditions. We construct a dataset of aligned incomplete and atom-balanced reactions by mapping USPTO records to curated mechanistic reactions. We evaluate representative baselines, including a novel encoder-decoder reaction completion model with constrained decoding, the Constrained Reaction Balancer (CRB), and a recent algorithmic method,...
| Authors | Gabriel Vogel, Minouk Noordsij, Evgeny Pidko et al. |
|---|---|
| Primary category | cs.LG |
| Published | 30 April 2026 |
| Last updated at source | 28 May 2026 |
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