Table 1 Summary of benchmark results, best state-of-the-art method vs. fastprop and Chemprop
From: Generalizable, fast, and accurate DeepQSPR with fastprop
Benchmark | Samples | Metric | SOTA | fastprop | Chemprop | p |
|---|---|---|---|---|---|---|
QM9 | 133,885 | MAE | 0.0047\(^a\) | 0.0060 | 0.0081\(^a\) | ~ |
Pgp | 1,275 | AUROC | 0.94\(^b\) | 0.90 | 0.89\(^b\) | ~ |
ARA | 842 | Accuracy | 91\(^c\) | 88 | 82* | 0.083 |
Flash | 632 | RMSE | 13.2\(^d\) | 13.0 | 21.2* | 0.021 |
YSI | 442 | MAE | 22.3\(^e\) | 25.0 | 28.9* | 0.29 |
PAH | 55 | R2 | 0.96\(^f\) | 0.97 | 0.59* | 0.0012 |