Elucidating the Space of Enzymatic Reaction: A Unified Benchmark and Pretrained Model
Existing reaction models primarily learn molecular transformations, whereas enzy- matic reactions depend jointly on molecular structure and catalytic function. We formulate this problem as learning an enzymatic reaction space linking reactants, products, and Enzyme Commission (EC) annotations. To characterize this space, we introduce VenusRX-Bench, a unified benchmark for forward reaction prediction, single-step retrosynthesis, and EC-number prediction. VenusRX-Bench integrates reactions from multiple biochemical databases with standardized curation, leakage- controlled splits, and consistent evaluation. Benchmarking representative chemical and enzymatic models reveals a clear chemical-to...
| Authors | Yutong Hu, Tianming Huang, Yanbo Zhao et al. |
|---|---|
| Primary category | q-bio.QM |
| Published | 8 October 2026 |
| Last updated at source | 8 October 2026 |
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