Loading README.md +9 −9 Original line number Diff line number Diff line Loading @@ -327,20 +327,20 @@ Scaffold splitting |chembl |MT-NN regression |Index |0.443 |0.427 | | |MT-NN regression |Random |0.464 |0.434 | | |MT-NN regression |Scaffold |0.484 |0.361 | |qm7 |MT-NN regression |Index |0.994 |0.969 | | |MT-NN regression |Random |0.995 |0.992 | | |MT-NN regression |Stratified |0.992 |0.992 | |qm7 |NN regression |Index |0.994 |0.969 | | |NN regression |Random |0.995 |0.992 | | |NN regression |Stratified |0.992 |0.992 | |qm7b |MT-NN regression |Index |0.883 |0.785 | | |MT-NN regression |Random |0.864 |0.838 | | |MT-NN regression |Stratified |0.871 |0.847 | |kaggle |MT-NN regression |User-defined|0.748 |0.452 | |Dataset |Model |Splitting |Train score/MAE(kcal/mol)|Valid score/MAE(kcal/mol)| |----------------|--------------------|------------|-------------------------|-------------------------| |qm7 |MT-NN regression |Index |22.1 |23.2 | | |MT-NN regression |Random |16.2 |17.7 | | |MT-NN regression |Stratified |20.5 |20.8 | | |MT-NN regression |User-defined|9.0 |9.5 | |----------------|-----------------|------------|-------------------------|-------------------------| |qm7 |NN regression |Index |22.1 |23.2 | | |NN regression |Random |16.2 |17.7 | | |NN regression |Stratified |20.5 |20.8 | | |NN regression |User-defined|9.0 |9.5 | * General features Loading Loading
README.md +9 −9 Original line number Diff line number Diff line Loading @@ -327,20 +327,20 @@ Scaffold splitting |chembl |MT-NN regression |Index |0.443 |0.427 | | |MT-NN regression |Random |0.464 |0.434 | | |MT-NN regression |Scaffold |0.484 |0.361 | |qm7 |MT-NN regression |Index |0.994 |0.969 | | |MT-NN regression |Random |0.995 |0.992 | | |MT-NN regression |Stratified |0.992 |0.992 | |qm7 |NN regression |Index |0.994 |0.969 | | |NN regression |Random |0.995 |0.992 | | |NN regression |Stratified |0.992 |0.992 | |qm7b |MT-NN regression |Index |0.883 |0.785 | | |MT-NN regression |Random |0.864 |0.838 | | |MT-NN regression |Stratified |0.871 |0.847 | |kaggle |MT-NN regression |User-defined|0.748 |0.452 | |Dataset |Model |Splitting |Train score/MAE(kcal/mol)|Valid score/MAE(kcal/mol)| |----------------|--------------------|------------|-------------------------|-------------------------| |qm7 |MT-NN regression |Index |22.1 |23.2 | | |MT-NN regression |Random |16.2 |17.7 | | |MT-NN regression |Stratified |20.5 |20.8 | | |MT-NN regression |User-defined|9.0 |9.5 | |----------------|-----------------|------------|-------------------------|-------------------------| |qm7 |NN regression |Index |22.1 |23.2 | | |NN regression |Random |16.2 |17.7 | | |NN regression |Stratified |20.5 |20.8 | | |NN regression |User-defined|9.0 |9.5 | * General features Loading
