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/Klebsiella-pneumoniae/scaffold-split-train.csv.gz,123,ChempropModelBox,805503,/nemo/lab/johnsone/home/users/johnsoe/data/datasets/thomas-2018-spark-wt/Klebsiella-pneumoniae/scaffold-split-train.csv.gz,['smiles'],['pmic'],/nemo/lab/johnsone/home/users/johnsoe/projects/abx-discovery-strategy/models/spark-dv-2503/Klebsiella-pneumoniae/123/cache,,True,True,0.2,3,1e-05,1,16,/nemo/lab/johnsone/home/users/johnsoe/data/datasets/thomas-2018-spark-wt/Klebsiella-pneumoniae/scaffold-split-validation.csv.gz,10000,16,0.3616390526294708,0.8996679781957766,0.8527349660329834
validation,/nemo/lab/johnsone/home/users/johnsoe/data/datasets/thomas-2018-spark-wt/Klebsiella-pneumoniae/scaffold-split-validation.csv.gz,123,ChempropModelBox,805503,/nemo/lab/johnsone/home/users/johnsoe/data/datasets/thomas-2018-spark-wt/Klebsiella-pneumoniae/scaffold-split-train.csv.gz,['smiles'],['pmic'],/nemo/lab/johnsone/home/users/johnsoe/projects/abx-discovery-strategy/models/spark-dv-2503/Klebsiella-pneumoniae/123/cache,,True,True,0.2,3,1e-05,1,16,/nemo/lab/johnsone/home/users/johnsoe/data/datasets/thomas-2018-spark-wt/Klebsiella-pneumoniae/scaffold-split-validation.csv.gz,10000,16,0.6667208671569824,0.7914871274663255,0.6063974837310576
test,/nemo/lab/johnsone/home/users/johnsoe/data/datasets/thomas-2018-spark-wt/Klebsiella-pneumoniae/scaffold-split-test.csv.gz,123,ChempropModelBox,805503,/nemo/lab/johnsone/home/users/johnsoe/data/datasets/thomas-2018-spark-wt/Klebsiella-pneumoniae/scaffold-split-train.csv.gz,['smiles'],['pmic'],/nemo/lab/johnsone/home/users/johnsoe/projects/abx-discovery-strategy/models/spark-dv-2503/Klebsiella-pneumoniae/123/cache,,True,True,0.2,3,1e-05,1,16,/nemo/lab/johnsone/home/users/johnsoe/data/datasets/thomas-2018-spark-wt/Klebsiella-pneumoniae/scaffold-split-validation.csv.gz,10000,16,0.7005582451820374,0.3984970954968539,0.48216191455244684