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Files changed (37) hide show
  1. .gitattributes +40 -0
  2. README.md +3 -3
  3. models/nonfouling-xgboost_smiles.json → embeddings/binding/dataset_info.json +2 -2
  4. models/fixed_hemo.json → embeddings/binding/state.json +2 -2
  5. models/fixed_permeability.json → embeddings/hemolysis/dataset_info.json +2 -2
  6. models/fixed_binding.pt → embeddings/hemolysis/shuffled_hemo.csv +2 -2
  7. embeddings/hemolysis/state.json +3 -0
  8. embeddings/nonfouling/combined_nonfouling.csv +3 -0
  9. embeddings/permeability/dataset_info.json +3 -0
  10. embeddings/permeability/nc-CPP-processed.csv +3 -0
  11. embeddings/permeability/state.json +3 -0
  12. embeddings/solubility/dataset_info.json +3 -0
  13. embeddings/solubility/shuffled_sol.csv +3 -0
  14. embeddings/solubility/state.json +3 -0
  15. metrics/binding/best_model_val_correlation.png +3 -0
  16. metrics/binding/binding_affinity_model_clean.ipynb +3 -0
  17. metrics/binding/binding_train_correlation.png +3 -0
  18. metrics/binding/binding_utils.py +3 -0
  19. metrics/hemolysis/optimization_metrics.txt +3 -0
  20. metrics/hemolysis/train_classification_plot.png +3 -0
  21. metrics/hemolysis/train_predictions_binary.csv +3 -0
  22. metrics/hemolysis/val_classification_plot.png +3 -0
  23. metrics/hemolysis/val_predictions_binary.csv +3 -0
  24. metrics/permeability/optimization_metrics.txt +3 -0
  25. metrics/permeability/train_correlation.png +3 -0
  26. metrics/permeability/train_predictions.csv +3 -0
  27. metrics/permeability/val_correlation.png +3 -0
  28. metrics/permeability/val_predictions.csv +3 -0
  29. metrics/solubility/optimization_metrics.txt +3 -0
  30. metrics/solubility/train_classification_plot.png +3 -0
  31. metrics/solubility/train_predictions_binary.csv +3 -0
  32. metrics/solubility/val_classification_plot.png +3 -0
  33. metrics/solubility/val_predictions_binary.csv +3 -0
  34. models/binding-affinity_smiles.pt +0 -3
  35. models/hemolysis-xgboost_smiles.json +2 -2
  36. models/permeability-xgboost_smiles.json +2 -2
  37. models/solubility-xgboost_smiles.json +2 -2
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  models/binding-affinity_smiles.pt filter=lfs diff=lfs merge=lfs -text
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  models/binding-affinity_smiles.pt filter=lfs diff=lfs merge=lfs -text
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