CASCADE-master.zip （66个子文件） 
CASCADE-master 
SUPPORT.md 779B
graph_network.png 111KB environment.yml 220B cascadebanner.png 19KB data CHESHIRE 
CHESHIRE_probe.sdf.gz 5KB CHESHIRE_probe.csv.gz 1KB README.md 71B readable_data Exp5K_DFT.sdf.gz 2.69MB DFT8K_DFT.sdf.gz 4.85MB Exp5K_FF.sdf.gz 2.73MB DFT8K_FF.sdf.gz 4.91MB NMR8K.sdf.gz 2.17MB Exp5K Exp5K.csv.gz 363KB FF.sdf.gz 2.38MB DFT.sdf.gz 2.34MB README.md 154B NMR8K README.md 318B NMR8K.sdf.gz 2.17MB Fig7_nprod nprod_500.csv.gz 168KB nprod_500.sdf.gz 39.55MB README.md 545B DFT8K DFT8K.csv.gz 2.89MB FF.sdf.gz 3.74MB DFT.sdf.gz 3.71MB README.md 497B LICENSE 1KB code NMR8K_to_DFT8K file_parsers.py 15KB calculators.py 5KB optimize_DB.py 8KB DB.py 5KB nmrshift.db 20.56MB genDFTConf.py 12KB genTrainSet.py 4KB README.me 449B predicting_model C ExpNN-dft best_model.hdf5 11.81MB processed_original.p 4KB preprocess_pubchem.py 3KB graph_network.py 7KB ExpNN-ff best_model.hdf5 21.07MB processed_original.p 4KB preprocess_pubchem.py 3KB graph_network.py 7KB DFTNN best_model.hdf5 31.41MB processed_original.p 4KB preprocess_pubchem.py 3KB graph_network.py 7KB nfp models models.py 430B losses.py 763B __init__.py 44B preprocessing scaling.py 2KB test.py 26KB features.py 3KB __init__.py 99B sequence.py 4KB preprocessor.py 26KB __init__.py 424B layers utils.py 3KB __init__.py 67B wrappers.py 1KB layers.py 15KB H DFTNN best_model.hdf5 31.41MB preprocess_pubchem.py 3KB graph_network.py 7KB README.me 294B performance.png 33KB README.md 6KB资源评论
