QM7
Benchmarks
TaskDatasetSOTA resultTrendResults
QM7 (10-fold cross validation)
3.07MAE
27
QM7 Low resolution
15.8MAE
24
QM7 High resolution
9.9MAE
24
QM7 Low to High resolution
0.2Embedding Difference (||F - F'||)
12
QM7 High to Low resolution
0.2Embedding Difference
12
QM7 scaffold
64.8RMSE
9
QM7 (test)
0.12MAE (mHa)
8
QM7
74.4MAE
7
QM7 (val)
0.1Energy (E)
6
QM7-X full (unknown molecules / unknown conformations)
13.151Energy MAE
6
QM7 (5-fold cross-validation)
0.98Construction Time (s)
6
QM7b (test)
0.726MAE
5
QM7 (train)
8C3H8O Score
4
QM7
17.12MAE
4
QM7
1Top-1 Count
3
QM7 GROVER split (test)
69.6MAE
2