Add link to results on Zenodo

.gitignore

@@ -1,19 +1,14 @@
-/data/guacamol_v1*.smiles
+data/guacamol_v1*.smiles
 
-runs/
-/runs*/
+runs*/
+runs*.tar.gz
 test/test_runs/*/*.csv
 test/test_runs/*/metrics.json
 
 .vscode/
-# .idea/
-
 __pycache__
 
-/trash/
-
-/notebooks/briem_lessel_plots/BLSets*
-/settings.json
+notebooks/briem_lessel_plots/BLSets*
+settings.json
 
 **/*.egg-info
-runs*

README.md

@@ -3,7 +3,7 @@
 <a target="_blank" href="https://colab.research.google.com/github/ml-jku/diverse-hits/blob/main/example.ipynb">
   <img src="https://colab.research.google.com/assets/colab-badge.svg" alt="Open In Colab"/>
 </a>
-
+[![DOI](https://zenodo.org/badge/DOI/10.5281/zenodo.11004835.svg)](https://doi.org/10.5281/zenodo.11004835)
 
 ![graphic_abstract](https://github.com/ml-jku/diverse-hits/blob/main/notebooks/figures/graphic_abstract.png?raw=true)
 
@@ -134,6 +134,9 @@ python scripts/run_directory.py --base_dir runs/best_variance_time_nodf
 ## Visualize results
 All the plots and tables are created in jupyter notebooks in the `notebooks` folder.
 
+To reproduce figures/tables in the paper, first download the results from the [Zenodo repository](https://doi.org/10.5281/zenodo.11004835) and extract them to the `runs` folder.
+
+
 - `barplots.ipynb`: Main results as barplots + variants not in the paper.
 - `hyperparameter_table.ipynb`: Hyperparameter search spaces and selected parameters.
 - `tables_all_metrics.ipynb`: More metrics including diverse hits, novel diverse hits and internal diversity.