| 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-pestis/scaffold-split-train.csv.gz,79,ChempropModelBox,2641503,/nemo/lab/johnsone/home/users/johnsoe/data/datasets/thomas-2018-spark-wt/Yersinia-pestis/scaffold-split-train.csv.gz,['smiles'],['pmic'],/nemo/lab/johnsone/home/users/johnsoe/projects/abx-discovery-strategy/models/spark-dv-2503/Yersinia-pestis/79/cache,,True,True,0.0,3,0.0001,1,256,/nemo/lab/johnsone/home/users/johnsoe/data/datasets/thomas-2018-spark-wt/Yersinia-pestis/scaffold-split-validation.csv.gz,10000,16,0.001503719948232174,0.9997487398096949,0.9995015503182805 | |
| validation,/nemo/lab/johnsone/home/users/johnsoe/data/datasets/thomas-2018-spark-wt/Yersinia-pestis/scaffold-split-validation.csv.gz,79,ChempropModelBox,2641503,/nemo/lab/johnsone/home/users/johnsoe/data/datasets/thomas-2018-spark-wt/Yersinia-pestis/scaffold-split-train.csv.gz,['smiles'],['pmic'],/nemo/lab/johnsone/home/users/johnsoe/projects/abx-discovery-strategy/models/spark-dv-2503/Yersinia-pestis/79/cache,,True,True,0.0,3,0.0001,1,256,/nemo/lab/johnsone/home/users/johnsoe/data/datasets/thomas-2018-spark-wt/Yersinia-pestis/scaffold-split-validation.csv.gz,10000,16,0.019412975758314133,0.7851248408551393,0.934205549109032 | |
| test,/nemo/lab/johnsone/home/users/johnsoe/data/datasets/thomas-2018-spark-wt/Yersinia-pestis/scaffold-split-test.csv.gz,79,ChempropModelBox,2641503,/nemo/lab/johnsone/home/users/johnsoe/data/datasets/thomas-2018-spark-wt/Yersinia-pestis/scaffold-split-train.csv.gz,['smiles'],['pmic'],/nemo/lab/johnsone/home/users/johnsoe/projects/abx-discovery-strategy/models/spark-dv-2503/Yersinia-pestis/79/cache,,True,True,0.0,3,0.0001,1,256,/nemo/lab/johnsone/home/users/johnsoe/data/datasets/thomas-2018-spark-wt/Yersinia-pestis/scaffold-split-validation.csv.gz,10000,16,0.016430044546723366,0.7895561902856947,0.9670287095583492 | |