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Machine Learning of coarse-grained Molecular Dynamics Force Fields., , , and . CoRR, (2018)Tensor-based EDMD for the Koopman analysis of high-dimensional systems., , , and . CoRR, (2019)Fast recovery of free energy landscapes via diffusion-map-directed molecular dynamics, and . Physical Chemistry Chemical Physics, 16 (36): 19181--19191 (2014)Force-matching Coarse-Graining without Forces., , , , and . CoRR, (2022)Two for One: Diffusion Models and Force Fields for Coarse-Grained Molecular Dynamics., , , , , , , , and . CoRR, (2023)Multiscale Approach to the Determination of the Photoactive Yellow Protein Signaling State Ensemble., , , , and . PLoS Comput. Biol., (2014)ExTASY: Scalable and flexible coupling of MD simulations and advanced sampling techniques., , , , , , , and . eScience, page 361-370. IEEE Computer Society, (2016)Low-dimensional, free-energy landscapes of protein-folding reactions by nonlinear dimensionality reduction., , , , and . Proc. Natl. Acad. Sci. USA, 103 (26): 9885-9890 (2006)Multiscale characterization of macromolecular dynamics: application to photoacitve yellow protein., , , and . XSEDE, page 4:1-4:4. ACM, (2013)Rapid assessment of T-cell receptor specificity of the immune repertoire., , , , , , , and . Nat. Comput. Sci., 1 (5): 362-373 (2021)