Table 2 Performance evaluation on regression datasets from MoleculeNet
 | ESOL | Lipo | Freesolv | |||
---|---|---|---|---|---|---|
 | RMSE | PCC | RMSE | PCC | RMSE | PCC |
FP-GNN | 0.658 ± 0.006 | 0.946 ± 0.006 | 0.610 ± 0.028 | 0.861 ± 0.012 | 1.106 ± 0.195 | 0.951 ± 0.023 |
DeeperGCN | 0.615 ± 0.044 | 0.954 ± 0.008 | 0.645 ± 0.048 | 0.842 ± 0.026 | 1.261 ± 0.022 | 0.938 ± 0.007 |
DMPNN | 0.575 ± 0.073 | 0.957 ± 0.015 | 0.553 ± 0.033 | 0.842 ± 0.026 | 1.211 ± 0.120 | 0.945 ± 0.007 |
HiGNN | 0.570 ± 0.061 | 0.959 ± 0.013 | 0.563 ± 0.041 | 0.882 ± 0.018 | 1.068 ± 0.092 | 0.956 ± 0.007 |
TransFoxMol | 0.930 ± 0.261 | 0.917 ± 0.047 | 0.652 ± 0.033 | 0.855 ± 0.011 | 1.225 ± 0.155 | 0.945 ± 0.007 |
BiLSTM | 0.743 ± 0.038 | 0.931 ± 0.012 | 0.779 ± 0.031 | 0.765 ± 0.026 | 1.398 ± 0.070 | 0.923 ± 0.015 |
AutoML | 0.843 ± 0.062 | 0.910 ± 0.023 | 0.792 ± 0.043 | 0.748 ± 0.031 | 1.235 ± 0.220 | 0.941 ± 0.024 |
MolGraph- xLSTM (Ours) | 0.527 ± 0.046 | 0.965 ± 0.010 | 0.550 ± 0.026 | 0.888 ± 0.011 | 1.024 ± 0.076 | 0.960 ± 0.006 |