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Regularized-Machine-Learning-on-Molecular-Graph-Model-Explains-Systematic-Error-in-DFT-Enthalpies

Files

  1. machine_learning_module.py: Python file for model fitting.
  2. config_lasso_lda / pbe: LASSO configurations used in the LDA and PBE models respectively.
  3. coefficients_model_lasso_lda/pbe_final.json: Coefficients of the LDA and PBE models respectively.
  4. ensemble_runs_lda/mae_maes_coeffs_lasso.json: Details of bootstrap runs on the LDA and PBE models including MAEs and coefficients.
  5. molecule_names_composition_exp_enthalpy.txt: A list of all the moelcules used, their empirical formula and experimental (NIST) enthalpy.