TutorialsΒΆ

There are tutorials to reproduce all the results shown in our publication. Please refer to https://github.com/hjkgrp/dfa_recommender/tree/main/dfa_recommender/tutorials-submitted and play around!

  1. predict_small452_set.ipynb: For the results we obtained on VSS-452 set (the original traning and test-aside test cases)

  2. visualize_model_focus.ipynb: Vitural adversarial attack for vitualizing the model focus

  3. generalize_CSD78_set.ipynb`: Out-of-distribution test cases for complexes from Cambridge Structural Database (CSD-76)