mlcg-tk
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Contents:

  • Data pipeline user guide
    • About the Training Data Generation Pipeline
    • 0) Create a directory to output all the intermediate files
    • 1) Loading and processing all-atom simulation data
    • 2) Computing statistics and fitting priors
    • 3) Producing delta forces
    • 4) Package training data
    • 5) Generate simulation input
  • API documentation
    • Core API
      • input_generator package
        • prior_fit package
          • dihedral module
          • fit_potentials module
          • harmonic module
          • histogram module
          • polynomial module
          • repulsion module
          • restricted_bending module
          • utils module
        • embedding_maps module
        • prior_gen module
        • prior_nls module
        • raw_data_loader module
        • raw_dataset module
        • utils module
      • prior_tools package
        • utils module
    • Scripts
      • gen_input_data.py
      • fit_priors.py
      • merge_statistics.py
      • produce_delta_forces.py
      • package_training_data.py
      • add_decoys.py
      • gen_sim_input.py
  1. mlcg-tk /
  2. Data pipeline user guide

Data pipeline user guide¶

  • About the Training Data Generation Pipeline
  • 0) Create a directory to output all the intermediate files
  • 1) Loading and processing all-atom simulation data
  • 2) Computing statistics and fitting priors
  • 3) Producing delta forces
  • 4) Package training data
  • 5) Generate simulation input
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About the Training Data Generation Pipeline

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