QM7 on QM7 (5-fold cross-validation)
0.98Construction Time (s)Morgan FPs
Evaluation results
| Method | Links | |
|---|---|---|
| Morgan FPsHardware=CPU2018.06 | 0.98 | |
| Graph, EmbHardware=GPU2018.06 | 10.6 | |
| WLHardware=CPU2018.06 | 60.24 | |
| WeaveHardware=GPU2018.06 | 76.48 | |
| GCNNHardware=GPU2018.06 | 103.12 | |
| Vertex, EmbHardware=GPU2018.06 | 173.5 |