TDC.Caco2_Wang Leaderboard

Dataset Summary

Dataset Unit Size Task Metric Dataset Split
TDC.Caco2_Wang cm/s 906 Regression MAE Scaffold

Leaderboard

Rank Model Contact Link #Params MAE
1 BaseBoosting Andrew Li GitHub, Paper 365,713 0.285 ± 0.005
2 XGBoost Hao Tian GitHub, Paper 29 0.288 ± 0.011
3 XGBoost Andrew Li GitHub, Paper 12 0.289 ± 0.011
4 RDKit2D + MLP (DeepPurpose) Kexin Huang GitHub, Paper 633,409 0.393 ± 0.024
5 AttentiveFP Kexin Huang GitHub, Paper 300,806 0.401 ± 0.032
6 CNN (DeepPurpose) Kexin Huang GitHub, Paper 226,625 0.446 ± 0.036
7 ContextPred Kexin Huang GitHub, Paper 2,067,053 0.502 ± 0.036
8 NeuralFP Kexin Huang GitHub, Paper 480,193 0.530 ± 0.102
9 AttrMasking Kexin Huang GitHub, Paper 2,067,053 0.546 ± 0.052
10 GCN Kexin Huang GitHub, Paper 191,810 0.599 ± 0.104
11 Morgan + MLP (DeepPurpose) Kexin Huang GitHub, Paper 1,477,185 0.908 ± 0.060

: The lower the better.