NR-AR on Tox21 (5-fold cross-validation)
2.03Representation Construction Time (s)Morgan FPs
Evaluation results
| Method | Links | |
|---|---|---|
| Morgan FPsHardware=CPU2018.06 | 2.03 | |
| Graph, EmbHardware=GPU2018.06 | 10.81 | |
| WLHardware=CPU2018.06 | 70.35 | |
| GCNNHardware=GPU2018.06 | 130.15 | |
| WeaveHardware=GPU2018.06 | 142.59 | |
| Vertex, EmbHardware=GPU2018.06 | 525.24 | |
| GINHardware=GPU2018.06 | 608.57 |