R-GroundBench: A Diagnostic Benchmark for R-Group Groundingin Markush Molecular Editing
Recent advances in AI for scientific discovery enable molecular understandingand design, yet reasoning over incomplete chemical representations remainsunclear.Markush structures, which encode molecular families through variable R-groupplaceholders (\textit{R\textsubscript{1}}, \textit{R\textsubscript{2}}, \textit{X}, etc.), are ubiquitous in pharmaceutical patents and requiregrounding across molecular, textual, and chemical information.However, existing molecule-language benchmarks focus on fully specifiedmolecules, leaving R-group grounding largely unevaluated.We introduce R-GroundBench:, a diagnostic benchmark built from real patent Markushstructures, featuring a Multiple-Choice (VQA) t...
| Authors | Xin Wang, Zichuan Ying, Xinna Lin et al. |
|---|---|
| Primary category | cs.AI |
| Published | 30 September 2026 |
| Last updated at source | 30 September 2026 |
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