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README.md
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### gnn_cnn_data.zip
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### split_60.zip
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### split_90.zip
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### pretrain_weights.zip
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Complete dataset file in pickle format
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## 2. Dataset Format
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### final_dic.pkl
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### gnn_cnn_data.zip
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The dataset used to train gnn and cnn-3d model.
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### split_60.zip
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The dataset used to train Uni-Mol or ProFSA model for the SIU 0.6 version. It contains train.lmdb, valid.lmdb and test.lmdb.
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### split_90.zip
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The dataset used to train Uni-Mol or ProFSA model for the SIU 0.9 version. It contains train.lmdb, valid.lmdb and test.lmdb.
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### pretrain_weights.zip
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Pretrained weights for Uni-Mol and ProFSA.
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profsa.pt: weights for pretrained ProFSA model
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mol_pre_no_h_220816.pt: weights for pretrained Uni-Mol molecular Encoder
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pocket_pre_220816.pt: weights for pretrained Uni-Mol pocketr Encoder
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### final_dic.pkl
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Complete dataset file in pickle format
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## 2. Dataset Format
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### final_dic.pkl
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