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ZINC

Benchmarks

Task NameDataset NameSOTA ResultTrend
Graph RegressionZINC (test)
MAE0.017
204
Graph RegressionZINC 12K (test)
MAE0.058
164
Graph regressionZINC
MAE0.017
96
Molecular GenerationZINC250K
Uniqueness942.2
68
Molecule GenerationZINC 250k 2012
Validity Score942.2
56
Graph RegressionZINC Subset (test)
MAE0.0613
56
Graph RegressionZINC
MSE0.077
49
Graph-level regressionZINC full (test)
MAE0.014
45
Graph RegressionZINC-12K
MAE0.052
34
Molecular property regressionZINC 10K (test)
MAE0.151
34
Property OptimizationZINC250K (test)
1st Order Metric0.844
33
Graph RegressionZINC Subset
MAE0.074
31
Multi-objective OptimizationZINC-250k (logP-TPSA)
Hypervolume2,589.04
30
Molecular property optimizationZINC-250k
logP25.26
30
Graph RegressionZINC 12k graphs v1 (test)
MAE0.07
27
Constrained Property OptimizationZINC250K
Improvement6.42
27
Molecular GenerationZINC250K
QED0.922
25
De Novo Molecular GenerationZINC Curated 22 (test)
Validity (%)1
17
Graph RegressionZINC-Full
MAE0.011
16
Graph RegressionZINC 500K parameters scale (test)
MAE0.066
16
Graph RegressionZINC-FULL (250k graphs) v1 (test)
MAE0.022
16
RegressionZINC 12K (test)
MAE0.1302
15
Graph Property PredictionZINC v1 (test)
MAE0.07
15
Molecular generationZINC
Validity99.2
14
Graph RegressionZINC 250K (test)
MAE0.016
13
Showing 25 of 66 rows