Rename PS_data/Processed_PS_Retrieval_Library/cleaned_normalized_unique_existing_smiles.txt to PS_data/Processed_PS_Retrieval_Library/smiles_Existing_PS.txt

Delete PS_data/Processed_PS_Retrieval_Library/smiles_Existing_PS.txt

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Rename Multi-stage training data/Stage III- EXP/EB_TF/merged_val_source_with_sample_ids.txt to Multi-stage training data/Stage III- EXP/EB_TF/EB_TF_val_labels.txt

Rename Multi-stage training data/Stage III- EXP/EB_TF/merged_val_augmented.txt to Multi-stage training data/Stage III- EXP/EB_TF/EB_TF_val_smiles.txt

Rename Multi-stage training data/Stage III- EXP/EB_TF/merged_val.pt to Multi-stage training data/Stage III- EXP/EB_TF/EB_TF_val_ir.pt

Rename Multi-stage training data/Stage III- EXP/EB_TF/merged_train_source_with_sample_ids.txt to Multi-stage training data/Stage III- EXP/EB_TF/EB_TF_train_labels.txt

Rename Multi-stage training data/Stage III- EXP/EB_TF/merged_train_augmented.txt to Multi-stage training data/Stage III- EXP/EB_TF/EB_TF_train_smiles.txt

Rename Multi-stage training data/Stage III- EXP/EB_TF/merged_train.pt to Multi-stage training data/Stage III- EXP/EB_TF/EB_TF_train_ir.pt

Rename Model_weights/CSU-IR/QM9S_trained_SOTA_Comparison_IR_only/overall_best_top1_smiles.pth to Model_weights/CSU-IR/QM9S_trained_SOTA_Comparison_IR_only/best_smiles_model.pth

Rename Model_weights/CSU-IR/QM9S_trained_SOTA_Comparison_IR_only/overall_best_top1_ir.pth to Model_weights/CSU-IR/QM9S_trained_SOTA_Comparison_IR_only/best_ir_model.pth

Delete Model_weights/CSU-IR/QM9S_trained_SOTA_Comparison

Rename Model_weights/CSU-IR/QM9S_trained_SOTA_Comparison/overall_best_top1_smiles.pth to Model_weights/CSU-IR/QM9S_trained_SOTA_Comparison_IR_only/overall_best_top1_smiles.pth

Rename Model_weights/CSU-IR/QM9S_trained_SOTA_Comparison/overall_best_top1_ir.pth to Model_weights/CSU-IR/QM9S_trained_SOTA_Comparison_IR_only/overall_best_top1_ir.pth

Update README.md

Delete QM9S_used_for_optimization_and_comparison

Rename QM9S_used_for_optimization_and_comparison/QM9S_DFT_test_smiles.txt to QM9S_used_for_SoTA_comparison_and_Training_Framework_Optimization/QM9S_DFT_test_smiles.txt

Rename QM9S_used_for_optimization_and_comparison/QM9S_DFT_val_smiles.txt to QM9S_used_for_SoTA_comparison_and_Training_Framework_Optimization/QM9S_DFT_val_smiles.txt

Rename QM9S_used_for_optimization_and_comparison/QM9S_DFT_train_smiles.txt to QM9S_used_for_SoTA_comparison_and_Training_Framework_Optimization/QM9S_DFT_train_smiles.txt

Rename QM9S_used_for_optimization_and_comparison/QM9S_DFT_val_raman.pt to QM9S_used_for_SoTA_comparison_and_Training_Framework_Optimization/QM9S_DFT_val_raman.pt

Rename QM9S_used_for_optimization_and_comparison/QM9S_DFT_val_ir.pt to QM9S_used_for_SoTA_comparison_and_Training_Framework_Optimization/QM9S_DFT_val_ir.pt

Rename QM9S_used_for_optimization_and_comparison/QM9S_DFT_train_ir.pt to QM9S_used_for_SoTA_comparison_and_Training_Framework_Optimization/QM9S_DFT_train_ir.pt

Rename QM9S_used_for_optimization_and_comparison/QM9S_DFT_train_raman.pt to QM9S_used_for_SoTA_comparison_and_Training_Framework_Optimization/QM9S_DFT_train_raman.pt

Rename QM9S_used_for_optimization_and_comparison/QM9S_DFT_test_raman.pt to QM9S_used_for_SoTA_comparison_and_Training_Framework_Optimization/QM9S_DFT_test_raman.pt

Rename QM9S_used_for_optimization_and_comparison/QM9S_DFT_test_ir.pt to QM9S_used_for_SoTA_comparison_and_Training_Framework_Optimization/QM9S_DFT_test_ir.pt

Rename SoTA comparison data/QM9S_used_for_optimization_and_comparison/QM9S_DFT_test_smiles.txt to QM9S_used_for_optimization_and_comparison/QM9S_DFT_test_smiles.txt

Rename SoTA comparison data/QM9S_used_for_optimization_and_comparison/QM9S_DFT_test_raman.pt to QM9S_used_for_optimization_and_comparison/QM9S_DFT_test_raman.pt

Rename SoTA comparison data/QM9S_used_for_optimization_and_comparison/QM9S_DFT_test_ir.pt to QM9S_used_for_optimization_and_comparison/QM9S_DFT_test_ir.pt

Rename QM9S_used_for_optimization_and_comparison/QM9S_DFT_test_smiles.txt to SoTA comparison data/QM9S_used_for_optimization_and_comparison/QM9S_DFT_test_smiles.txt

Rename QM9S_used_for_optimization_and_comparison/QM9S_DFT_test_raman.pt to SoTA comparison data/QM9S_used_for_optimization_and_comparison/QM9S_DFT_test_raman.pt

Rename QM9S_used_for_optimization_and_comparison/QM9S_DFT_test_ir.pt to SoTA comparison data/QM9S_used_for_optimization_and_comparison/QM9S_DFT_test_ir.pt

Delete Example_data_for_Web_service/6-Methyl-6-hepten-4-yn-2-ol.jdx

Delete Example_data_for_Web_service/2-Butene.csv

Rename Example_data_for_Web_service/4-Bromo-3-methylphenyl%20isothiocyanate.jdx to Example_data_for_Web_service/4-Bromo-3-methylphenyl isothiocyanate.jdx

Rename Example_data_for_Web_service/4-%28Methylthio%29phenol.CSV to Example_data_for_Web_service/4-(Methylthio)phenol.CSV

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Rename QMe14S_zero-shot_data/QMe14S_smiles_CHONF_filtered_QM9S_train.pt to QMe14S_zero-shot_data/QMe14S_ir_CHONF_filtered_QM9S_train.pt

Rename QMe14S_zero-shot_data/all_spectra_chonf_filtered.pt to QMe14S_zero-shot_data/QMe14S_smiles_CHONF_filtered_QM9S_train.pt

Rename QMe14S_zero-shot_data/all_smiles_chonf_filtered.txt to QMe14S_zero-shot_data/QMe14S_smiles_CHONF_filtered_QM9S_train.txt

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Create QM9S_trained_SOTA_Comparison/.gitkeep

Rename Model_weights/CSU-IR/PS_Finetune/overall_best_model_smiles.pth to Model_weights/CSU-IR/PS_Finetune/best_smiles_model.pth

Rename Model_weights/CSU-IR/PS_Finetune/overall_best_model_ir.pth to Model_weights/CSU-IR/PS_Finetune/best_ir_model.pth

Rename Model_weights/CSU-IR/Stage-III/EB_TF/overall_best_top1_smiles.pth to Model_weights/CSU-IR/Stage-III/EB_TF/best_smiles_model.pth

Rename Model_weights/CSU-IR/Stage-III/EB_TF/overall_best_top1_ir.pth to Model_weights/CSU-IR/Stage-III/EB_TF/best_ir_model.pth

Rename Model_weights/CSU-IR/Stage-III/EB/overall_best_top1_smiles.pth to Model_weights/CSU-IR/Stage-III/EB/best_smiles_model.pth

Rename Model_weights/CSU-IR/Stage-III/EB/overall_best_top1_ir.pth to Model_weights/CSU-IR/Stage-III/EB/best_ir_model.pth

Rename Model_weights/CSU-IR/Stage-II/Group_2_MD_to_DFT_to_EXP_Pretrain_Stage_2_best_smiles.pth to Model_weights/CSU-IR/Stage-II/best_smiles_model.pth

Rename Model_weights/CSU-IR/Stage-II/Group_2_MD_to_DFT_to_EXP_Pretrain_Stage_2_best_ir.pth to Model_weights/CSU-IR/Stage-II/best_ir_model.pth

Rename Model_weights/CSU-IR/Stage-I/Group_1_MD_to_EXP_Pretrain_Stage_1_best_smiles.pth to Model_weights/CSU-IR/Stage-I/best_smiles_model.pth