Breaking timescales with generative sampling of conformational transitions
Gen-COMPAS is introduced, a generative committor-guided path-sampling framework that reconstructs rare biomolecular transition pathways and reveals the underlying thermodynamics and kinetics without using predefined collective variables or brute-force sampling, at an acceptable computational cost.
Chen-Yu Tang, M. P. Pandey, Cheng Giuseppe Chen et al.
· Nature · 3 citations