TDC.Half_Life_Obach Leaderboard

Dataset Summary

Dataset Unit Size Task Metric Dataset Split
TDC.Half_Life_Obach hr 667 Regression Spearman Scaffold

Leaderboard

Rank Model Contact Link #Params Spearman
1 CFA Nan Jiang GitHub, Paper N/A 0.576 ± 0.025
2 MapLight Jim Notwell GitHub, Paper N/A 0.562 ± 0.008
3 MapLight + GNN Jim Notwell GitHub, Paper N/A 0.557 ± 0.034
4 Euclia ML model Euclia GitHub, Paper 50 0.547 ± 0.032
5 Voting Regressor (KNN, SVM) Euclia GitHub, Paper 5 0.544 ± 0.034
6 MiniMol Blazej Banaszewski GitHub, Paper N/A 0.495 ± 0.042
7 DeepMol (AutoML) DeepMol team GitHub, Paper N/A 0.485 ± 0.039
8 Basic ML Nilavo Boral GitHub, Paper N/A 0.438 ± 0.011
9 SimGCN Suman Kalyan Bera GitHub, Paper 1,103,000 0.392 ± 0.065
10 ADMETrix Rohit Singh Yadav GitHub, Paper N/A 0.372 ± 0.026
11 Morgan + MLP (DeepPurpose) Kexin Huang GitHub, Paper 1,477,185 0.329 ± 0.083
12 Chemprop Kyle Swanson GitHub, Paper N/A 0.265 ± 0.032
13 Chemprop-RDKit Kyle Swanson GitHub, Paper N/A 0.239 ± 0.019
14 GCN Kexin Huang GitHub, Paper 191,810 0.239 ± 0.100
15 RDKit2D + MLP (DeepPurpose) Kexin Huang GitHub, Paper 633,409 0.184 ± 0.111
16 NeuralFP Kexin Huang GitHub, Paper 480,193 0.177 ± 0.165
17 AttrMasking Kexin Huang GitHub, Paper 2,067,053 0.151 ± 0.068
18 ContextPred Kexin Huang GitHub, Paper 2,067,053 0.129 ± 0.114
19 AttentiveFP Kexin Huang GitHub, Paper 300,806 0.085 ± 0.068
20 CNN (DeepPurpose) Kexin Huang GitHub, Paper 226,625 0.038 ± 0.138

: The higher the better.