/DPOSE

Contains supplementary code and data for the "Uncertainty quantification by direct propagation of shallow ensembles" - paper

Primary LanguageJupyter NotebookMIT LicenseMIT

DOI

DPOSE

Contains supplementary code and data for the
"Uncertainty quantification by direct propagation of shallow ensembles"

The repository is organized as follows:

  • ./UCI_experiments/ contains the regression experiments on UCI datasets
  • ./Atomistic_experiments/ contains the regression experiments on atomistic data
  • ./Data/ contains additional DFT calculations that were generated for this work
  • ./Plots_and_analysis/ contains the figures and analysis notebooks for this work

UCI_experiments

This part of the repository is structures as follows:

  • data: contains the data used in the experiments, for setup see the README.md in the directory
    and run the load.pyscript to download the UCI data
  • models: contains the source code for the models and training routines
  • experiments: contains the individual experiments using different architectures on the UCI datasets

Data

This part of the repository is structures as follows:

  • Surfaces_DFT: contains the DFT calculations of liquid water surfaces
  • CP2K_inputs: contains the input files for the CP2K calculations
  • H2O_size_extensive_data: contains the data for the experiments on MD snapshots of liquid water of increasing size

Atomistic_experiments

This part of the repository is structures as follows:

  • data: contains the data used in the experiments, run the load.py scripts in each subdirectory, to:
    • download the data, from various source (ie MaterialsCloud or github)
    • obtain train test splits
    • preprocess the data (only needed for liquid water data)
  • materials_model_predictions: contains the predictions of the different models
  • trajectories_H2O.zip: Unzip this file to obtain the trajectory data for the liquid water experiments

Plots_and_analysis

This part of the repository is structures as follows:

  • figure 2-8: Each subdirectory contains the notebooks to generate the respective figures from the paper
  • si_plot 1-3: Each subdirectory contains the notebooks to generate the respective supplementary figures from the paper
  • table_materials: Contains the notebook to generate table II from the paper
  • heat_capacity: Contains the notebook to generate the heat capacity data from the paper

Convergence_toy

This part of the repository is structures as follows: Contains experiments of the convergence of MVE and shallow ensembles on a challenging toy problem