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 MiniMol Blazej Banaszewski GitHub, Paper N/A 0.456 ± 0.008
2 Chemprop-RDKit Kyle Swanson GitHub, Paper N/A 0.467 ± 0.006
3 Chemprop Kyle Swanson GitHub, Paper N/A 0.470 ± 0.009
4 BaseBoosting KyQVZ6b2 David Huang GitHub, Paper N/A 0.479 ± 0.007
5 ADMETrix Rohit Singh Yadav GitHub, Paper N/A 0.512 ± 0.010
6 CMPNN Devansh Amin GitHub, Paper N/A 0.515 ± 0.008
7 MapLight + GNN Jim Notwell GitHub, Paper N/A 0.525 ± 0.003
8 ContextPred Kexin Huang GitHub, Paper 2,067,053 0.535 ± 0.012
9 StackingRegressor (DeepMol) DeepMol team GitHub, Paper N/A 0.538 ± 0.001
10 MapLight Jim Notwell GitHub, Paper N/A 0.539 ± 0.002
11 GCN Kexin Huang GitHub, Paper 191,810 0.541 ± 0.011
12 AttrMasking Kexin Huang GitHub, Paper 2,067,053 0.547 ± 0.024
13 NeuralFP Kexin Huang GitHub, Paper 480,193 0.563 ± 0.023
14 AttentiveFP Kexin Huang GitHub, Paper 300,806 0.572 ± 0.007
15 RDKit2D + MLP (DeepPurpose) Kexin Huang GitHub, Paper 633,409 0.574 ± 0.017
16 Basic ML Nilavo Boral GitHub, Paper N/A 0.617 ± 0.003
17 Euclia ML model Euclia GitHub, Paper 50 0.621 ± 0.005
18 CFA Nan Jiang GitHub, Paper N/A 0.626 ± 0.013
19 DeepMol (AutoML) DeepMol team GitHub, Paper N/A 0.656 ± 0.012
20 Morgan + MLP (DeepPurpose) Kexin Huang GitHub, Paper 1,477,185 0.701 ± 0.009
21 CNN (DeepPurpose) Kexin Huang GitHub, Paper 226,625 0.743 ± 0.020

: The lower the better.