# SMILESynergy
## 环境
- PyTorch > 1.1
- RDkit
- Scikit-learn
## 数据
- O'neil
- `./data/O'neil`
- NCI-ALMANAC
- `./data/NCI-ALMANAC`
## 模型
- `./models/`
## 预训练
1. `./experments/build_corpus.py`
2. `./experments/build_vocab.py`
3. `./experments/pretrain_trfm.py`
## 下游任务
- `./experments/testing_all.ipynb`
## 结果处理
- `./experments/result_prc.ipynb`
## 可视化分析
- `./graph/graph.ipynb`
人工智能项目资料-基于 Transformer 预训练模型的抗癌药物协同作用预测.zip
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2024-02-08
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人工智能项目资料-基于 Transformer 预训练模型的抗癌药物协同作用预测.zip （480个子文件） 
drugpairs_cell_avg_class_iso5.7z 76.68MB drugpairs_cell_avg_class.7z 14.19MB
labels_smiles_seq_class_tissue.csv 6.96MB labels_smiles_seq.csv 6.8MB labels.csv 1.5MB test_data-mixed_A2058.csv 293KB test_data-mixed_COLO320DM.csv 293KB test_data-mixed_PA1.csv 292KB test_data-mixed_NCIH1650.csv 291KB test_data-mixed_A427.csv 290KB test_data-mixed_EFM192B.csv 290KB test_data-mixed_NCIH23.csv 290KB test_data-mixed_ES2.csv 289KB test_data-mixed_CAOV3.csv 289KB test_data-mixed_A375.csv 289KB test_data-mixed_HCT116.csv 288KB test_data-mixed_A2058.csv 288KB test_data-mixed_LOVO.csv 288KB test_data-mixed_NCIH2122.csv 288KB test_data-mixed_HT29.csv 288KB test_data-mixed_ES2.csv 287KB test_data-mixed_PA1.csv 287KB test_data-mixed_NCIH23.csv 286KB test_data-mixed_UWB1289.csv 285KB test_data-mixed_KPL1.csv 285KB test_data-mixed_HCT116.csv 285KB test_data-mixed_SW620.csv 284KB test_data-mixed_SKOV3.csv 284KB test_data-mixed_RKO.csv 283KB test_data-mixed_T47D.csv 283KB test_data-mixed_SKMEL30.csv 282KB test_data-mixed_A2780.csv 282KB test_data-mixed_MDAMB436.csv 282KB test_data-mixed_VCAP.csv 282KB test_data-mixed_NCIH520.csv 282KB test_data-mixed_MSTO.csv 281KB test_data-mixed_UACC62.csv 281KB test_data-mixed_ZR751.csv 281KB test_data-mixed_RPMI7951.csv 281KB test_data-mixed_KPL1.csv 281KB test_data-mixed_OVCAR3.csv 281KB test_data-mixed_OV90.csv 281KB test_data-mixed_SKMEL30.csv 281KB test_data-mixed_NCIH460.csv 281KB test_data-mixed_MSTO.csv 281KB test_data-mixed_OCUBM.csv 280KB test_data-mixed_T47D.csv 280KB test_data-mixed_SW837.csv 280KB test_data-mixed_UWB1289BRCA1.csv 280KB test_data-mixed_LNCAP.csv 280KB test_data-mixed_UWB1289.csv 280KB test_data-mixed_RPMI7951.csv 279KB test_data-mixed_DLD1.csv 279KB test_data-mixed_SKMES1.csv 279KB test_data-mixed_HT144.csv 279KB test_data-mixed_HT144.csv 278KB test_data-mixed_DLD1.csv 278KB test_data-mixed_SKOV3.csv 277KB test_data-mixed_MDAMB436.csv 277KB test_data-mixed_NCIH520.csv 276KB test_data_NCIH23.csv 258KB test_data_CAOV3.csv 258KB test_data_NCIH2122.csv 258KB test_data_ES2.csv 258KB test_data_HT29.csv 258KB test_data_EFM192B.csv 258KB test_data_NCIH1650.csv 258KB test_data_PA1.csv 258KB test_data_A427.csv 258KB test_data_A375.csv 258KB test_data_HCT116.csv 257KB test_data_A2058.csv 257KB test_data_LOVO.csv 257KB test_data_SW620.csv 257KB test_data_COLO320DM.csv 257KB test_data_LNCAP.csv 254KB test_data_T47D.csv 254KB test_data_UWB1289.csv 254KB test_data_ZR751.csv 254KB test_data_RPMI7951.csv 254KB test_data_MSTO.csv 254KB test_data_SKMES1.csv 254KB test_data_UACC62.csv 254KB test_data_OVCAR3.csv 254KB test_data_A2780.csv 254KB test_data_NCIH520.csv 254KB test_data_OV90.csv 254KB test_data_SW837.csv 254KB test_data_HT144.csv 254KB test_data_VCAP.csv 254KB test_data_RKO.csv 254KB test_data_UWB1289BRCA1.csv 254KB test_data_SKOV3.csv 254KB test_data_SKMEL30.csv 254KB test_data_OCUBM.csv 254KB test_data_KPL1.csv 254KB test_data_MDAMB436.csv 254KB test_data_DLD1.csv 254KB test_data_NCIH460.csv 254KB drug_abba_synergy&class_canonical_NCIH23.csv 150KB共 480 条
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