MoleculeNet
Benchmarks
TaskDatasetSOTA resultTrendResults
MoleculeNet Controlled Noise
78.45ROC-AUC (Control Avg)
17
MoleculeNet
70.07Tox21 Accuracy
17
MoleculeNet BACE DeepChem (test)
0.896ROC-AUC
17
MoleculeNet Tox21 DeepChem (test)
81.8ROC AUC
17
MoleculeNet ClinTox (test)
99.4ROC-AUC
16
MoleculeNet BACE (test)
89ROC-AUC
16
MoleculeNet HIV (test)
-0.046DQS
16
MoleculeNet Clearance
42.841RMSE
16
MoleculeNet Freesolv
1.42RMSE
16
MoleculeNet Regression
0.01QM8 MAE
16
MoleculeNet ESOL
0.687RMSE
15
MoleculeNet Classification Subsets
75.9BBBP Accuracy
14
MoleculeNet Regression Subsets
0.774ESOL Error
14
MoleculeNet
1.223ESOL
14
MoleculeNet BBBP, BACE, ClinTox, SIDER, Tox21
95.6BBBP
13
MoleculeNet 1:1:8 scaffold split (test)
70.07Tox21 Accuracy
13
MoleculeNet HIV
0.781ROC-AUC
13
MoleculeNet ESOL (test)
0.788RMSE
12
MoleculeNet Linear Probe
73.8BBBP Accuracy
11
MoleculeNet MUV-466 (0.18% prevalence) (random)
0.849DQS
11
MoleculeNet random scaffold
95.3BBBP
11
MoleculeNet Delaney ESOL
0.798RMSE
10
MoleculeNet HIV
96Accuracy
9
MoleculeNet ClinTox
82Accuracy
9
MoleculeNet BBBP
90Accuracy
9