ZINC
Benchmarks
TaskDatasetSOTA resultTrendResults
ZINC (test)
0.017MAE
226
ZINC 12K (test)
0.058MAE
173
ZINC
0.017MAE
144
ZINC250K
942.2Uniqueness
68
ZINC-12K
0.052MAE
57
ZINC 250k 2012
942.2Validity Score
56
ZINC Subset (test)
0.061MAE
56
ZINC
0.077MSE
49
ZINC 250k
1.16FCD
45
ZINC full (test)
0.014MAE
45
ZINC 10K (test)
0.151MAE
34
ZINC250K (test)
0.8441st Order Metric
33
ZINC250k
100Validity
32
ZINC250k (test)
100Validity
32
ZINC Subset
0.074MAE
31
ZINC-250k (logP-TPSA)
2,589.04Hypervolume
30
ZINC-250k
25.26logP
30
ZINC 12k graphs v1 (test)
0.07MAE
27
ZINC250K
6.42Improvement
27
ZINC250K
0.922QED
25
ZINC small 12K
0.082MAE
20
ZINC Curated 22 (test)
1Validity (%)
17
ZINC-Full
0.011MAE
16
ZINC 500K parameters scale (test)
0.066MAE
16
ZINC-FULL (250k graphs) v1 (test)
0.022MAE
16