Supplementary raw data files for "Bias free multiobjective active learning for materials design and discovery"

- ml_data.zip: contains the input data for the active learning loop. The order of the rows is equal in all files. 
  - b1-b21_random_virial_large_new.csv: contains dimer repulsion energies and virial coefficients
  - new_features_full_random.csv: contains the feature vectors for all polymers 
  - rg_results.csv: contains the radii of gyration for all polymers
  - X_full_random.csv: contains some features and the polymer SMILES

- Rg_runs.zip: contains LAMMPS input files for the calculation of the radius of gyration. The unzipped folder contains subfolders in which the input files for the all polymers are batched.

- dimer_runs.zip: contains LAMMPS and SSAGES input files for the calculation of the dimer repulsion energy. The unzipped folder contains subfolders in which the input files for the all polymers are batched.

- adsorption_runs.zip: contains LAMMPS and SSAGES input files for the calculation of free energy of adsorption. The unzipped folder contains subfolders in which the input files for the all polymers are batched.