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An Analog Macroscopic Technique for Studying Molecular Hydrodynamic Processes in Dense Gases and Liquids
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Thermodynamic Interpolation: A Generative Approach to Molecular Thermodynamics and Kinetics.

Selma Moqvist1, Weilong Chen1, Mathias Schreiner1

  • 1Department of Computer Science and Engineering, Chalmers University of Technology and University of Gothenburg, SE-41296 Gothenburg, Sweden.

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Thermodynamic interpolation (TI) enables controllable sampling for Boltzmann generators. This method allows for flexible temperature adjustments and accurate free energy estimations, advancing molecular simulations.

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Area of Science:

  • Computational chemistry
  • Statistical mechanics
  • Machine learning for scientific discovery

Background:

  • Boltzmann generators use normalizing flows for equilibrium sampling.
  • Controlling thermodynamic states, especially temperature, is crucial for simulations.
  • Existing methods lack flexibility in temperature control and extrapolation.

Purpose of the Study:

  • Introduce thermodynamic interpolation (TI) for temperature-controllable sampling.
  • Develop ambient-space TI methods for direct configurational space manipulation.
  • Enable flexible temperature specification and extrapolation capabilities.

Main Methods:

  • Implemented TI with ambient-space mapping between thermodynamic states.
  • Utilized a latent, normally distributed reference state for interpolation.
  • Combined TI sampling with free energy perturbation methods and gEDMD for kinetic rates.

Main Results:

  • Demonstrated TI's effectiveness on systems with metastability and temperature dependencies.
  • Achieved generalizability within training temperature ranges and potential for extrapolation.
  • Successfully estimated free energy differences and approximated kinetic rates.

Conclusions:

  • TI offers a powerful, flexible approach for temperature-controlled sampling in molecular simulations.
  • The ambient-space TI method enhances generalizability and predictive power.
  • TI facilitates accurate free energy calculations and kinetic rate estimations.