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 BaseBoosting KyQVZ6b2 David Huang Github, Paper N/A 0.522 ± 0.009
2 MACCS keys + autoML Alexander Scarlat Github, Paper N/A 0.588 ± 0.005
3 Chemprop Kyle Swanson Github, Paper N/A 0.606 ± 0.024
4 DeepMol (AutoML) DeepMol Team Github, Paper N/A 0.614 ± 0.004
5 MapLight Jim Notwell Github, Paper N/A 0.621 ± 0.003
6 QuGIN Shuai Shi Github, Paper 1,797,506 0.622 ± 0.015
7 Chemprop-RDKit Kyle Swanson Github, Paper N/A 0.625 ± 0.022
8 CFA Nan Jiang Github, Paper N/A 0.63 ± 0.012
9 CMPNN Devansh Amin Github, Paper 3.0M 0.631 ± 0.021
10 MapLight + GNN Jim Notwell Github, Paper N/A 0.633 ± 0.003
11 Basic ML Nilavo Boral Github, Paper N/A 0.636 ± 0.001
12 Euclia ML model Euclia Github, Paper 50 0.646 ± 0.011