Table 6 Results of regression accuracy
Study | Method | Train | Test | HOMO Acc |
|---|---|---|---|---|
Mentioned in [8] | Elastic Net | PC9 | PC9 | 0.47 |
Ridge Regr. | PC9 | PC9 | 0.31 | |
SchNet | PC9 | PC9 | 0.06 | |
SchNet | QM9 | PC9 | 0.07 | |
SchNet | QM9 | PC9 | 0.33 | |
SchNet | PC9 | QM9 | 0.05 | |
SchNet | PC9 | QM9 | 0.12 | |
SchNet | PC9 | QM9 | 0.12 | |
SchNet | QM9 | PC9 | 0.3 | |
SchNet | QM9 | QM9 | 0.04 | |
This study | Ridge Regr. | QM9 | QM9 | 0.18 |
Elastic Net | QM9 | QM9 | 0.34 | |
JT-ENC + FFNN | QM9 | QM9 | 0.09 | |
JT-ENC + FFNN | MIX | QM9 | 0.09 |