paper
arXiv cs.LG
October 28th, 2026 at 4:00 AM

Matcha: Multi-Stage Riemannian Flow Matching for Accurate and Physically Valid Molecular Docking

arXiv:2510.14586v4 Announce Type: replace Abstract: Predicting a protein--ligand binding pose is central to structure-based drug design, yet current docking methods still struggle to combine speed, accuracy and physical plausibility. We introduce Matcha, which refines a ligand pose by three flow-matching stages in translation, rotation and torsion space, then minimizes, filters and ranks candidates with GNINA. Across the benchmarks considered, Matcha attains the strongest physical plausibility and runs about $28\times$ faster than modern large-scale co-folding models. Code and benchmarking artifacts are available at https://github.com/LigandPro/Matcha and archived at https://doi.org/10.5281/zenodo.23568093. Model checkpoints are archived at https://doi.org/10.5281/zenodo.23569055.

#ai
#open_source

Get stories like this every Monday

The week's most important AI news in one email. Free, unsubscribe anytime.

Score: 2.82

Engagement proxy: 0

Canonical link: https://arxiv.org/abs/2510.14586