Using Slisemap to Interpret Physical Data

These are the auxiliary files for the "Using Slisemap to Interpret Physical Data" paper.

The files are structured as follows:

• The (preprocessed) data files are in the data and GeckoQ directories.
• Some pretrained Slisemap models are in models.
• The source code for the performance measures are in experiments.

Citation

Seppäläinen L, Björklund A, Besel V, Puolamäki K (2024)
Using slisemap to interpret physical data.
PLoS ONE 19(1): e0297714. DOI: 10.1371/journal.pone.0297714

Datasets

Volatile organic compounds: GeckoQ

The directory GeckoQ/ contains four files:

• Dataframe.csv contains the GeckoQ dataset, including all explainable features.
• y_norm.jl contains the normalized log10 targets.
• ExpF_norm_.jl contains the normalized explainable features.
• indices.txt contains the indices of the used molecules in the GeckoQ dataset.

The not pre-processed target and explainable features can be extracted from the GeckoQ dataset with the help of indices.txt. The targets are in the column "pSat_mbar" and the explainable features are the columns ['NumOfAtoms', 'NumOfC', 'C=C (non-aromatic)', 'hydroxyl (alkyl)', 'aldehyde', 'ketone', 'carboxylic acid', 'ester', 'ether (alicyclic)', 'nitrate', 'nitro', 'carbonylperoxynitrate', 'peroxide', 'hydroperoxide', 'carbonylperoxyacid']

Elementary particle jets

The data directory contains a jets.feather file with the data and a jets_rf.feather file with the predictions from a random forest that has been trained using jets.py. The data has been extracted from *.root files using https://github.com/edahelsinki/slise/blob/explanation_experiments/experiments/data/RootParser.cpp.

Small organic molecules: QM9

The data directory contains a qm9_interpretable.feather file with the interpretable features, a qm9_labels.feather file with the targets and SMILE strings, and a qm9_nn.feather file predictions from a neural network. The interpretable features, the SMILES strings, and the neural network has been created with the qm9.py script.

Models

The models directory contains three pre-trained Slisemap models (*.sm) that were used for the main Slisemap plots in the paper. The train.py script will recreate (retrain) these models, if they are removed.

Experiments

Running the experiments is done in three steps:

1. Training a cohort of Slisemap models at various subsampling levels
2. Generating results from the Slisemap models
3. Generating the final plot

Tasks 1 and 2 are designed to be run on a Slurm-based environment and may require slight modifications to be run in other configurations.

Training subsampled models

To train a cohort of models, either run

python3 SI/experiments/train_models_for_experiments.py [array id] [dataset name]

or, when in a Slurm environment,

sbatch SI/experiments/jobs/train_models_for_experiments.job

The arguments in the python command are

• array id: an index starting from 1, denoting the cohort array index
• dataset name: either qm9, jets or gecko

The trained models are saved to SI/experiments/models/dataset name/current date by default.

Generating results

After training a cohort of models, we need to generate the various stability measures described further in the associated article. To generate results, either run

python3 SI/experiments/get_results.py [array id] [model directory] [results directory] [measure name] [comparison style]

or, when in a Slurm environment,

sbatch SI/experiments/jobs/get_results.job

with the appropriate modifications. The arguments in the python command are:

• array id: similar as above
• model directory: a directory containing a cohort of models (such as one generated in the previous step)
• results directory: output directory for the results
• measure name: used to pick the measure in question. one of permutation_loss, local_model_distance or neighbourhood_distance
• comparison style: used to pick how different types of models are compared. Possible values are:
  • versus: compare normally trained model against one another in a round-robin fashion
  • permutation: compare each model against a permuted counterpart with the same index in the filename.
  • half: compare each model against one with 50% shared points with the same index in the filename.
  • half_perm: compare each model against one with permuted labels and 50% shared points

Plotting results

Finally, to generate the plot, run

python3 SI/experiments/sm_stability_plot.py

after having modified in the appropriate results directories in the same script. The generated plot can be found at SI/experiments/figures/slisemap_stability.pdf.

Producing a DR comparison table

To recreate Table 1 in the paper, we use to following procedure. First, we must have trained SLISEMAP models for each of the three datasets (such as the ones in the models folder). Then:

1. We train the alternative DR models. To do this, we either run

python3 SI/experiments/train_alternative_DR.py [array id] [dataset name]

or, when in a Slurm environment,

sbatch SI/experiments/jobs/train_alternative_DR.job

2. After training the alternative models, we calculate the DR comparison metrics outlined in the paper. To do this, we either run

python3 SI/experiments/slisemap_DR_comparison.py [array id] [model directory containing the pretrained DR models]

or, when in a Slurm environment,

sbatch SI/experiments/jobs/DR_comparison.job

3. Finally, we collect the results to a Latex table. To do this, edit the result directories to SI/experiments/produce_DR_comparison_table.py and run it with the command

python3 SI/experiments/produce_DR_comparison_table.py