| 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/Staphylococcus-aureus/scaffold-split-train.csv.gz,41,ChempropModelBox,745167,/nemo/lab/johnsone/home/users/johnsoe/data/datasets/thomas-2018-spark-wt/Staphylococcus-aureus/scaffold-split-train.csv.gz,['smiles'],['pmic'],/nemo/lab/johnsone/home/users/johnsoe/projects/abx-discovery-strategy/models/spark-dv-2503/Staphylococcus-aureus/41/cache,,True,True,0.0,3,1e-05,5,8,/nemo/lab/johnsone/home/users/johnsoe/data/datasets/thomas-2018-spark-wt/Staphylococcus-aureus/scaffold-split-validation.csv.gz,10000,16,0.238382488489151,0.9141987685996613,0.8198319253295027 | |
| validation,/nemo/lab/johnsone/home/users/johnsoe/data/datasets/thomas-2018-spark-wt/Staphylococcus-aureus/scaffold-split-validation.csv.gz,41,ChempropModelBox,745167,/nemo/lab/johnsone/home/users/johnsoe/data/datasets/thomas-2018-spark-wt/Staphylococcus-aureus/scaffold-split-train.csv.gz,['smiles'],['pmic'],/nemo/lab/johnsone/home/users/johnsoe/projects/abx-discovery-strategy/models/spark-dv-2503/Staphylococcus-aureus/41/cache,,True,True,0.0,3,1e-05,5,8,/nemo/lab/johnsone/home/users/johnsoe/data/datasets/thomas-2018-spark-wt/Staphylococcus-aureus/scaffold-split-validation.csv.gz,10000,16,0.3496144711971283,0.9432814998253994,0.8553478966171193 | |
| test,/nemo/lab/johnsone/home/users/johnsoe/data/datasets/thomas-2018-spark-wt/Staphylococcus-aureus/scaffold-split-test.csv.gz,41,ChempropModelBox,745167,/nemo/lab/johnsone/home/users/johnsoe/data/datasets/thomas-2018-spark-wt/Staphylococcus-aureus/scaffold-split-train.csv.gz,['smiles'],['pmic'],/nemo/lab/johnsone/home/users/johnsoe/projects/abx-discovery-strategy/models/spark-dv-2503/Staphylococcus-aureus/41/cache,,True,True,0.0,3,1e-05,5,8,/nemo/lab/johnsone/home/users/johnsoe/data/datasets/thomas-2018-spark-wt/Staphylococcus-aureus/scaffold-split-validation.csv.gz,10000,16,0.7793745398521423,0.7588797018977873,0.8158068476381244 | |