TDC.LD50_Zhu Leaderboard

Dataset Summary

Dataset Unit Size Task Metric Dataset Split
TDC.LD50_Zhu log(1/(mol/kg)) 7,385 Regression MAE Scaffold

Leaderboard

Rank Model Contact Link #Params MAE
1 MACCS keys + autoML Alexander Scarlat GitHub, Paper N/A 0.588 ± 0.005
2 XGBoost Hao Tian GitHub, Paper 29 0.601 ± 0.004
3 QuGIN Shuai Shi GitHub, Paper 1,797,506 0.622 ± 0.015
4 Morgan + MLP (DeepPurpose) Kexin Huang GitHub, Paper 1,477,185 0.649 ± 0.019
5 GCN Kexin Huang GitHub, Paper 191,810 0.649 ± 0.026
6 NeuralFP Kexin Huang GitHub, Paper 480,193 0.667 ± 0.020
7 ContextPred Kexin Huang GitHub, Paper 2,067,053 0.669 ± 0.030
8 CNN (DeepPurpose) Kexin Huang GitHub, Paper 226,625 0.675 ± 0.011
9 RDKit2D + MLP (DeepPurpose) Kexin Huang GitHub, Paper 633,409 0.678 ± 0.003
10 AttentiveFP Kexin Huang GitHub, Paper 300,806 0.678 ± 0.012
11 AttrMasking Kexin Huang GitHub, Paper 2,067,053 0.685 ± 0.025

: The higher the better.