2 papers
cs.AI2026
R-GroundBench: A Diagnostic Benchmark for R-Group Groundingin Markush Molecular Editing
Xin Wang, Zichuan Ying, Xinna Lin +8
Recent advances in AI for scientific discovery enable molecular understandingand design, yet reasoning over incomplete chemical representations remainsunclear.Markush structures, w…
cs.LG2026
Language-Informed Flow Matching for Trend-Guided Structure-Based 3D Molecular Generation
Tianyu Gao, Zhikai Su, Jiashu Li +5
Structure-based drug design (SBDD) requires ligands that satisfy both 3D target affinity and 1D chemical validity. Existing controllable generation methods often rely on task-speci…