TDC.Lipophilicity_AstraZeneca Leaderboard

Dataset Summary

Dataset Unit Size Task Metric Dataset Split
TDC.Lipophilicity_AstraZeneca log-ratio 4,200 Regression MAE Scaffold

Leaderboard

Rank Model Contact Link #Params MAE
1 Chemprop-RDKit Kyle Swanson GitHub, Paper N/A 0.467 ± 0.006
2 Chemprop Kyle Swanson GitHub, Paper N/A 0.470 ± 0.009
3 BaseBoosting KyQVZ6b2 David Huang GitHub, Paper N/A 0.479 ± 0.007
4 MapLight + GNN Jim Notwell GitHub, Paper N/A 0.525 ± 0.003
5 ContextPred Kexin Huang GitHub, Paper 2,067,053 0.535 ± 0.012
6 MapLight Jim Notwell GitHub, Paper N/A 0.539 ± 0.002
7 GCN Kexin Huang GitHub, Paper 191,810 0.541 ± 0.011
8 AttrMasking Kexin Huang GitHub, Paper 2,067,053 0.547 ± 0.024
9 NeuralFP Kexin Huang GitHub, Paper 480,193 0.563 ± 0.023
10 AttentiveFP Kexin Huang GitHub, Paper 300,806 0.572 ± 0.007
11 RDKit2D + MLP (DeepPurpose) Kexin Huang GitHub, Paper 633,409 0.574 ± 0.017
12 Basic ML Nilavo Boral GitHub, Paper N/A 0.617 ± 0.003
13 Euclia ML model Euclia GitHub, Paper 50 0.621 ± 0.005
14 Morgan + MLP (DeepPurpose) Kexin Huang GitHub, Paper 1,477,185 0.701 ± 0.009
15 CNN (DeepPurpose) Kexin Huang GitHub, Paper 226,625 0.743 ± 0.020

: The lower the better.