Tensorizing Pairwise Structural Analysis: GPU-Accelerated RMSD and FCC Clustering in HADDOCK3 Without Structural Regression.
Redeemer Okekale Salami, Samuel Mawuli Kumordzi, Derek Nsoh Amuna, Rosina Carr, Collins Misita Morang’a, Peter K. Quashie
The paper accelerates structural analysis in HADDOCK3 by reformulating RMSD and FCC clustering as GPU-based linear algebra operations, achieving significant speedups without compromising accuracy.
bioRxiv · Oct 12, 2026 · PreprintBioinformatics