title: *** Mechanism-aware Enzyme Reaction Exploration: Toward inverse design of enzyme-catalyzed reactions ***
abstract: *** This study addresses the underexplored problem of mechanism-aware enzyme reaction exploration from one-sided molecular inputs, where candidate reactions must be generated together with plausible elementary mechanism sequences. The proposed formulation represents enzyme chemistry as reusable M-CSA-derived elementary templates and controls the otherwise explosive search space through classification-scoped template catalogs and participant-aware template actions. As an initial formulation and recoverability study, EC two-level oracle-scope validation on 364 strict-state eligible M-CSA entries recovered 300 annotated final states, demonstrating that many known enzyme reactions can be reconstructed under controlled scopes while revealing search tractability and template generalization as central challenges for open-ended exploration. ***
language of the presentation: *** English or Japanese (choose one) ***
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