├── .DS_Store ├── .gitignore ├── README.md ├── TOC.PNG ├── data ├── .DS_Store ├── MSPM │ ├── ChemBL-LM_train.zip │ └── ChemBL-LM_val.csv └── QSAR │ ├── bbbp.csv │ ├── hiv.csv │ ├── lipo.csv │ └── splits │ ├── .DS_Store │ ├── ._.DS_Store │ ├── bbbp │ ├── random │ │ ├── split_indices0.pckl │ │ ├── split_indices1.pckl │ │ ├── split_indices10.pckl │ │ ├── split_indices11.pckl │ │ ├── split_indices12.pckl │ │ ├── split_indices2.pckl │ │ ├── split_indices3.pckl │ │ ├── split_indices4.pckl │ │ ├── split_indices5.pckl │ │ ├── split_indices6.pckl │ │ ├── split_indices7.pckl │ │ ├── split_indices8.pckl │ │ └── split_indices9.pckl │ └── scaffold │ │ ├── split_indices0.pckl │ │ ├── split_indices1.pckl │ │ ├── split_indices10.pckl │ │ ├── split_indices11.pckl │ │ ├── split_indices12.pckl │ │ ├── split_indices2.pckl │ │ ├── split_indices3.pckl │ │ ├── split_indices4.pckl │ │ ├── split_indices5.pckl │ │ ├── split_indices6.pckl │ │ ├── split_indices7.pckl │ │ ├── split_indices8.pckl │ │ └── split_indices9.pckl │ └── lipo │ ├── random │ ├── split_indices0.pckl │ ├── split_indices1.pckl │ ├── split_indices10.pckl │ ├── split_indices11.pckl │ ├── split_indices12.pckl │ ├── split_indices2.pckl │ ├── split_indices3.pckl │ ├── split_indices4.pckl │ ├── split_indices5.pckl │ ├── split_indices6.pckl │ ├── split_indices7.pckl │ ├── split_indices8.pckl │ └── split_indices9.pckl │ └── scaffold │ ├── split_indices0.pckl │ ├── split_indices1.pckl │ ├── split_indices10.pckl │ ├── split_indices11.pckl │ ├── split_indices12.pckl │ ├── split_indices2.pckl │ ├── split_indices3.pckl │ ├── split_indices4.pckl │ ├── split_indices5.pckl │ ├── split_indices6.pckl │ ├── split_indices7.pckl │ ├── split_indices8.pckl │ └── split_indices9.pckl ├── molpmofit.yml └── notebooks ├── .DS_Store ├── 01_MSPM_Pretraining.ipynb ├── 02_MSPM_TS_finetuning.ipynb ├── 03_QSAR_Classification.ipynb ├── 04_QSAR_Regression.ipynb ├── 05_Pretrained_Models.ipynb ├── 06_SPE_Pretrained_Model.ipynb ├── __pycache__ └── 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