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Refactor #4

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frgoe003 wants to merge 22 commits into
mainfrom
refactor
Open

Refactor #4
frgoe003 wants to merge 22 commits into
mainfrom
refactor

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@frgoe003

@frgoe003 frgoe003 commented Apr 17, 2026

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Large refactor of cgbench module

  • Datasets: New MixedDataset class, lazy loading and caching, topology support via gromacs .tpr files
  • Added Boltzmann inversion (spline) and 1dfunc (harmonic, periodic) prior functionality
  • MACE: Now using mace-jax implementation with cuequivariance support via chemtrain (>version 8e05f5a)
  • Added Spline Model
  • Scripts: Unified simulation and training script

TODO:

  • Update notebooks
  • Add tests
  • Use pytest

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