Thermodynamic Interpolation learns temperature-conditioned flows between Boltzmann ensembles, allowing sampling, free energy differences, and gEDMD kinetic rates at held-out temperatures.
The Journal of Physical Chemistry B 2004, 108, 6571–6581
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Thermodynamic Interpolation: A generative approach to molecular thermodynamics and kinetics
Thermodynamic Interpolation learns temperature-conditioned flows between Boltzmann ensembles, allowing sampling, free energy differences, and gEDMD kinetic rates at held-out temperatures.