| 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/Streptococcus-pneumoniae/scaffold-split-train.csv.gz,191,ChempropModelBox,3431007,/nemo/lab/johnsone/home/users/johnsoe/data/datasets/thomas-2018-spark-wt/Streptococcus-pneumoniae/scaffold-split-train.csv.gz,['smiles'],['pmic'],/nemo/lab/johnsone/home/users/johnsoe/projects/abx-discovery-strategy/models/spark-dv-2503/Streptococcus-pneumoniae/191/cache,,True,True,0.2,3,0.0001,5,256,/nemo/lab/johnsone/home/users/johnsoe/data/datasets/thomas-2018-spark-wt/Streptococcus-pneumoniae/scaffold-split-validation.csv.gz,10000,16,0.06840968132019043,0.9940835972030041,0.9851843661437779 | |
| validation,/nemo/lab/johnsone/home/users/johnsoe/data/datasets/thomas-2018-spark-wt/Streptococcus-pneumoniae/scaffold-split-validation.csv.gz,191,ChempropModelBox,3431007,/nemo/lab/johnsone/home/users/johnsoe/data/datasets/thomas-2018-spark-wt/Streptococcus-pneumoniae/scaffold-split-train.csv.gz,['smiles'],['pmic'],/nemo/lab/johnsone/home/users/johnsoe/projects/abx-discovery-strategy/models/spark-dv-2503/Streptococcus-pneumoniae/191/cache,,True,True,0.2,3,0.0001,5,256,/nemo/lab/johnsone/home/users/johnsoe/data/datasets/thomas-2018-spark-wt/Streptococcus-pneumoniae/scaffold-split-validation.csv.gz,10000,16,1.2293813228607178,0.9466036791965707,0.8179032806479304 | |
| test,/nemo/lab/johnsone/home/users/johnsoe/data/datasets/thomas-2018-spark-wt/Streptococcus-pneumoniae/scaffold-split-test.csv.gz,191,ChempropModelBox,3431007,/nemo/lab/johnsone/home/users/johnsoe/data/datasets/thomas-2018-spark-wt/Streptococcus-pneumoniae/scaffold-split-train.csv.gz,['smiles'],['pmic'],/nemo/lab/johnsone/home/users/johnsoe/projects/abx-discovery-strategy/models/spark-dv-2503/Streptococcus-pneumoniae/191/cache,,True,True,0.2,3,0.0001,5,256,/nemo/lab/johnsone/home/users/johnsoe/data/datasets/thomas-2018-spark-wt/Streptococcus-pneumoniae/scaffold-split-validation.csv.gz,10000,16,0.8309100866317749,0.5688338775794037,0.3 | |