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initial update

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Files changed (50) hide show
  1. training_data_cleaned/permeability_caco2/caco2_smiles_with_embeddings/val/data-00000-of-00001.arrow → training_classifiers/binding_affinity/chemberta_smiles_pooled/mapie_calibration.joblib +2 -2
  2. training_data_cleaned/half_life/halflife_wt_with_embeddings/train/data-00000-of-00001.arrow → training_classifiers/binding_affinity/chemberta_smiles_unpooled/mapie_calibration.joblib +2 -2
  3. training_data_cleaned/binding_affinity/pair_wt_smiles_pooled/val/data-00000-of-00001.arrow → training_classifiers/binding_affinity/peptideclm_smiles_pooled/mapie_calibration.joblib +2 -2
  4. training_data_cleaned/binding_affinity/pair_wt_wt_pooled/val/data-00000-of-00001.arrow → training_classifiers/binding_affinity/peptideclm_smiles_unpooled/mapie_calibration.joblib +2 -2
  5. training_classifiers/binding_affinity/wt_wt_pooled/mapie_calibration.joblib +3 -0
  6. training_classifiers/binding_affinity/wt_wt_unpooled/mapie_calibration.joblib +3 -0
  7. training_classifiers/half_life/transformer_smiles/mapie_calibration.joblib +3 -0
  8. training_classifiers/half_life/transformer_wt_log/mapie_calibration.joblib +3 -0
  9. training_classifiers/half_life/transformer_wt_raw/mapie_calibration.joblib +3 -0
  10. training_classifiers/half_life/xgb_smiles/best_model.json +0 -0
  11. training_classifiers/half_life/xgb_smiles/mapie_calibration.joblib +3 -0
  12. training_classifiers/half_life/xgb_wt_log/mapie_calibration.joblib +3 -0
  13. training_classifiers/half_life/xgb_wt_raw/mapie_calibration.joblib +3 -0
  14. training_classifiers/hemolysis/cnn_chemberta/mapie_calibration.joblib +2 -2
  15. training_classifiers/hemolysis/cnn_smiles/mapie_calibration.joblib +2 -2
  16. training_classifiers/hemolysis/cnn_wt/mapie_calibration.joblib +2 -2
  17. training_classifiers/hemolysis/enet_gpu_chemberta/best_model_cuml_enet.joblib +3 -0
  18. training_classifiers/hemolysis/enet_gpu_chemberta/mapie_calibration.joblib +2 -2
  19. training_classifiers/hemolysis/enet_gpu_smiles/mapie_calibration.joblib +2 -2
  20. training_classifiers/hemolysis/enet_gpu_wt/mapie_calibration.joblib +2 -2
  21. training_classifiers/hemolysis/mlp_chemberta/mapie_calibration.joblib +2 -2
  22. training_classifiers/hemolysis/mlp_smiles/mapie_calibration.joblib +2 -2
  23. training_classifiers/hemolysis/mlp_wt/mapie_calibration.joblib +2 -2
  24. training_data_cleaned/half_life/halflife_smiles_with_embeddings/train/data-00000-of-00001.arrow → training_classifiers/hemolysis/svm_gpu_chemberta/best_model_cuml_svc.joblib +2 -2
  25. training_classifiers/hemolysis/svm_gpu_chemberta/mapie_calibration.joblib +2 -2
  26. training_classifiers/hemolysis/svm_gpu_smiles/mapie_calibration.joblib +2 -2
  27. training_classifiers/hemolysis/svm_gpu_wt/mapie_calibration.joblib +2 -2
  28. training_classifiers/hemolysis/transformer_chemberta/mapie_calibration.joblib +2 -2
  29. training_classifiers/hemolysis/transformer_smiles/mapie_calibration.joblib +2 -2
  30. training_classifiers/hemolysis/transformer_wt/mapie_calibration.joblib +2 -2
  31. training_classifiers/hemolysis/xgb_chemberta/best_model.json +0 -0
  32. training_classifiers/hemolysis/xgb_chemberta/mapie_calibration.joblib +2 -2
  33. training_classifiers/hemolysis/xgb_smiles/mapie_calibration.joblib +2 -2
  34. training_classifiers/hemolysis/xgb_wt/mapie_calibration.joblib +2 -2
  35. training_classifiers/long_aggregated.csv +3 -0
  36. training_classifiers/nf/cnn_chemberta/mapie_calibration.joblib +2 -2
  37. training_classifiers/nf/cnn_smiles/mapie_calibration.joblib +2 -2
  38. training_classifiers/nf/cnn_wt/mapie_calibration.joblib +2 -2
  39. training_classifiers/nf/enet_gpu_chemberta/best_model_cuml_enet.joblib +3 -0
  40. training_classifiers/nf/enet_gpu_chemberta/mapie_calibration.joblib +2 -2
  41. training_classifiers/nf/enet_gpu_smiles/mapie_calibration.joblib +2 -2
  42. training_classifiers/nf/enet_gpu_wt/mapie_calibration.joblib +2 -2
  43. training_classifiers/nf/mlp_chemberta/mapie_calibration.joblib +2 -2
  44. training_classifiers/nf/mlp_smiles/mapie_calibration.joblib +2 -2
  45. training_classifiers/nf/mlp_wt/mapie_calibration.joblib +2 -2
  46. training_classifiers/nf/svm_gpu_chemberta/best_model_cuml_svc.joblib +3 -0
  47. training_classifiers/nf/svm_gpu_chemberta/mapie_calibration.joblib +2 -2
  48. training_classifiers/nf/svm_gpu_smiles/mapie_calibration.joblib +2 -2
  49. training_classifiers/nf/svm_gpu_wt/mapie_calibration.joblib +2 -2
  50. training_classifiers/nf/transformer_chemberta/mapie_calibration.joblib +2 -2
training_data_cleaned/permeability_caco2/caco2_smiles_with_embeddings/val/data-00000-of-00001.arrow → training_classifiers/binding_affinity/chemberta_smiles_pooled/mapie_calibration.joblib RENAMED
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training_data_cleaned/half_life/halflife_wt_with_embeddings/train/data-00000-of-00001.arrow → training_classifiers/binding_affinity/chemberta_smiles_unpooled/mapie_calibration.joblib RENAMED
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