| split,split_filename,config_i,model_class,n_parameters,filename,features,labels,cache,extra_featurizers,use_2d,use_fp,dropout,ensemble_size,learning_rate,n_hidden,n_units,val_filename,epochs,batch_size,RMSE,Pearson r,Spearman rho | |
| train,/nemo/lab/johnsone/home/users/johnsoe/data/datasets/thomas-2018-spark-wt/Yersinia-enterocolitica/scaffold-split-train.csv.gz,184,ChempropModelBox,740367,/nemo/lab/johnsone/home/users/johnsoe/data/datasets/thomas-2018-spark-wt/Yersinia-enterocolitica/scaffold-split-train.csv.gz,['smiles'],['pmic'],/nemo/lab/johnsone/home/users/johnsoe/projects/abx-discovery-strategy/models/spark-dv-2503/Yersinia-enterocolitica/184/cache,,False,True,0.2,3,0.0001,5,8,/nemo/lab/johnsone/home/users/johnsoe/data/datasets/thomas-2018-spark-wt/Yersinia-enterocolitica/scaffold-split-validation.csv.gz,10000,16,0.24681584537029266,0.9610046864345855,0.9570068923333792 | |
| validation,/nemo/lab/johnsone/home/users/johnsoe/data/datasets/thomas-2018-spark-wt/Yersinia-enterocolitica/scaffold-split-validation.csv.gz,184,ChempropModelBox,740367,/nemo/lab/johnsone/home/users/johnsoe/data/datasets/thomas-2018-spark-wt/Yersinia-enterocolitica/scaffold-split-train.csv.gz,['smiles'],['pmic'],/nemo/lab/johnsone/home/users/johnsoe/projects/abx-discovery-strategy/models/spark-dv-2503/Yersinia-enterocolitica/184/cache,,False,True,0.2,3,0.0001,5,8,/nemo/lab/johnsone/home/users/johnsoe/data/datasets/thomas-2018-spark-wt/Yersinia-enterocolitica/scaffold-split-validation.csv.gz,10000,16,0.618925929069519,0.6104635893879058,0.6049210503171903 | |
| test,/nemo/lab/johnsone/home/users/johnsoe/data/datasets/thomas-2018-spark-wt/Yersinia-enterocolitica/scaffold-split-test.csv.gz,184,ChempropModelBox,740367,/nemo/lab/johnsone/home/users/johnsoe/data/datasets/thomas-2018-spark-wt/Yersinia-enterocolitica/scaffold-split-train.csv.gz,['smiles'],['pmic'],/nemo/lab/johnsone/home/users/johnsoe/projects/abx-discovery-strategy/models/spark-dv-2503/Yersinia-enterocolitica/184/cache,,False,True,0.2,3,0.0001,5,8,/nemo/lab/johnsone/home/users/johnsoe/data/datasets/thomas-2018-spark-wt/Yersinia-enterocolitica/scaffold-split-validation.csv.gz,10000,16,0.607518196105957,0.6665680561527187,0.6959985257844904 | |