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

3a95b56 verified about 1 month ago

EB_CHONF_E2S
Rename E2S_Comparison_data/val_intersection_smiles.txt to EB_CHONF_E2S/val_intersection_smiles.txt about 1 month ago
Example_data_for_Web_service
Delete Example_data_for_Web_service/6-Methyl-6-hepten-4-yn-2-ol.jdx about 1 month ago
Model_weights
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 about 1 month ago
Multi-stage training data
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 about 1 month ago
PS_data
Rename PS_data/Processed_PS_Retrieval_Library/cleaned_normalized_unique_existing_smiles.txt to PS_data/Processed_PS_Retrieval_Library/smiles_Existing_PS.txt about 1 month ago
QM9S_used_for_SoTA_comparison_and_Training_Framework_Optimization
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 about 1 month ago
QMe14S_zero-shot_data
Rename QMe14S_zero-shot_data/QMe14S_smiles_CHONF_filtered_QM9S_train.pt to QMe14S_zero-shot_data/QMe14S_ir_CHONF_filtered_QM9S_train.pt about 1 month ago
SDBS_CHONF
Rename SDBS_CHONF/val_sdbs_description_augmented.txt to SDBS_CHONF/val_sdbs_smiles.txt about 1 month ago
.gitattributes

2.62 kB
Upload processed data for Stage I - MD about 1 month ago
README.md

249 Bytes
Update README.md about 1 month ago