├── LICENSE.txt ├── MMPolymer ├── __init__.py ├── data │ ├── __init__.py │ ├── add_2d_conformer_dataset.py │ ├── atom_type_dataset.py │ ├── conformer_sample_dataset.py │ ├── coord_pad_dataset.py │ ├── cropping_dataset.py │ ├── data_utils.py │ ├── distance_dataset.py │ ├── from_str_dataset.py │ ├── key_dataset.py │ ├── lmdb_dataset.py │ ├── mask_points_dataset.py │ ├── normalize_dataset.py │ ├── prepend_and_append_2d_dataset.py │ ├── remove_hydrogen_dataset.py │ └── tta_dataset.py ├── infer.py ├── losses │ ├── MMPolymer_finetune.py │ └── __init__.py ├── models │ ├── MMPolymer.py │ ├── PolymerSmilesTokenization.py │ ├── __init__.py │ ├── config │ │ └── config.json │ └── transformer_encoder_with_pair.py └── tasks │ ├── MMPolymer_finetune.py │ └── __init__.py ├── README.md ├── Slide └── MMPolymer_CIKM2024.pdf ├── dataset ├── data │ ├── EPS.csv │ ├── Eat.csv │ ├── Eea.csv │ ├── Egb.csv │ ├── Egc.csv │ ├── Ei.csv │ ├── Nc.csv │ ├── PI1M.csv │ └── Xc.csv ├── finetune_data_process.py └── pretrain_data_process.py ├── dict.txt ├── env.yml ├── figures └── Overview.png ├── get_prediction_results.py ├── inference.sh └── train.sh /LICENSE.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/FanmengWang/MMPolymer/HEAD/LICENSE.txt -------------------------------------------------------------------------------- /MMPolymer/__init__.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/FanmengWang/MMPolymer/HEAD/MMPolymer/__init__.py -------------------------------------------------------------------------------- /MMPolymer/data/__init__.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/FanmengWang/MMPolymer/HEAD/MMPolymer/data/__init__.py -------------------------------------------------------------------------------- /MMPolymer/data/add_2d_conformer_dataset.py: 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