Aug 2026· Zenodo (CERN European Organization for Nuclear Research)
Abstract
This record contains the code-associated data and figures for "Tensor-based Approximation of Molecular Kinetics: Generator Learning, Reaction Coordinates and Incremental Updating". It provides the precomputed data, results, and figures behind four case studies: a 3D Lemon-Slice toy system, and molecular dynamics trajectories of the fast-folding proteins Chignolin (CLN025) and NTL9. Each case study demonstrates a tensor-train (TT) based approach to gEDMD (generator Extended Dynamic Mode Decomposition) for estimating the generator of molecular dynamics, including comparisons against a dense reference method, PCCA+ soft-state assignment, an incremental TT-SVD update scheme, and truncation/bandwidth sensitivity studies. The corresponding code is available at: https://github.com/fnueske/tensor_gedmd
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