Loading README.md +6 −1 Original line number Diff line number Diff line Loading @@ -353,6 +353,10 @@ Scaffold splitting |qm7b |MT-NN regression |Index |0.931 |0.803 | | |MT-NN regression |Random |0.923 |0.884 | | |MT-NN regression |Stratified |0.934 |0.884 | |qm9 |MT-NN regression |Index |0.733 |0.791 | | |MT-NN regression |Random |0.811 |0.823 | | |MT-NN regression |Stratified |0.843 |0.818 | |kaggle |MT-NN regression |User-defined|0.748 |0.452 | |Dataset |Model |Splitting |Train score/MAE(kcal/mol)|Valid score/MAE(kcal/mol)| Loading Loading @@ -385,7 +389,7 @@ Number of tasks and examples in the datasets |chembl(5thresh) |691 |23871 | |qm7 |1 |7165 | |qm7b |14 |7211 | |qm9 |15 |133885 | Time needed for benchmark test(~20h in total) Loading Loading @@ -442,6 +446,7 @@ Time needed for benchmark test(~20h in total) |chembl |MT-NN regression |200 |9000 | |qm7 |MT-NN regression |10 |400 | |qm7b |MT-NN regression |10 |600 | |qm9 |MT-NN regression |220 |10000 | |kaggle |MT-NN regression |2200 |3200 | Loading examples/qm9/__init__.py 0 → 100644 +0 −0 Empty file added. Loading
README.md +6 −1 Original line number Diff line number Diff line Loading @@ -353,6 +353,10 @@ Scaffold splitting |qm7b |MT-NN regression |Index |0.931 |0.803 | | |MT-NN regression |Random |0.923 |0.884 | | |MT-NN regression |Stratified |0.934 |0.884 | |qm9 |MT-NN regression |Index |0.733 |0.791 | | |MT-NN regression |Random |0.811 |0.823 | | |MT-NN regression |Stratified |0.843 |0.818 | |kaggle |MT-NN regression |User-defined|0.748 |0.452 | |Dataset |Model |Splitting |Train score/MAE(kcal/mol)|Valid score/MAE(kcal/mol)| Loading Loading @@ -385,7 +389,7 @@ Number of tasks and examples in the datasets |chembl(5thresh) |691 |23871 | |qm7 |1 |7165 | |qm7b |14 |7211 | |qm9 |15 |133885 | Time needed for benchmark test(~20h in total) Loading Loading @@ -442,6 +446,7 @@ Time needed for benchmark test(~20h in total) |chembl |MT-NN regression |200 |9000 | |qm7 |MT-NN regression |10 |400 | |qm7b |MT-NN regression |10 |600 | |qm9 |MT-NN regression |220 |10000 | |kaggle |MT-NN regression |2200 |3200 | Loading
