this repository contains required code to perform analysis and generate figures

Name		Name	Last commit message	Last commit date
Latest commit History 8 Commits
FIGURES		FIGURES
model_files		model_files
mymodule		mymodule
smiles_files		smiles_files
README.md		README.md
_0_choose_best_models.ipynb		_0_choose_best_models.ipynb
_1.1_prepare_smiles.ipynb		_1.1_prepare_smiles.ipynb
_1.2_make_RDKit_fps.ipynb		_1.2_make_RDKit_fps.ipynb
_1.3_make_E3FP_noStereo_fps.ipynb		_1.3_make_E3FP_noStereo_fps.ipynb
_2_VAE_make_fps.ipynb		_2_VAE_make_fps.ipynb
_2_VAE_train.ipynb		_2_VAE_train.ipynb
_3_Transformer_make_fps.ipynb		_3_Transformer_make_fps.ipynb
_3_Transformer_train.ipynb		_3_Transformer_train.ipynb
_4_GAE_make_fps.ipynb		_4_GAE_make_fps.ipynb
_4_GAE_train.ipynb		_4_GAE_train.ipynb
_5_make_infomax_fps.ipynb		_5_make_infomax_fps.ipynb
_6_run_prediction_synergy_sensitivity.ipynb		_6_run_prediction_synergy_sensitivity.ipynb
_7_make_MinimumCommonSubs_splits.ipynb		_7_make_MinimumCommonSubs_splits.ipynb
_7_make_heatmap_CKA.ipynb		_7_make_heatmap_CKA.ipynb
_7_make_model_comparison_figure_get_CI.ipynb		_7_make_model_comparison_figure_get_CI.ipynb
_8_clustering.ipynb		_8_clustering.ipynb
_8_get_MESH_classification.ipynb		_8_get_MESH_classification.ipynb

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