PubChem
Benchmarks
Task NameDataset NameSOTA ResultTrendResults
PubChem324k (test)
66Accuracy
18
PubChem324k (test)
66.6Accuracy
18
PubChem (test)
0.98Average Similarity
10
PubChem 100K molecules (test)
0.99Pearson Correlation
9
PubChem 100K molecules (test)
0.99Pearson Correlation
9
PubChem 100K molecules (test)
0.99Pearson Correlation
9
PubChem 100K molecules (test)
0.99Pearson R
9
PubChem 100K molecules (test)
0.98PCC
9
PubChem 100K molecules (test)
0.996Pearson Correlation
9
PubChem 5k (test)
0.996MW Pearson Correlation
9
Pubchem-15
63.3Micro-F1
9
Pubchem-20+
72Micro F1
9
PubChem324k (test)
38.7BLEU-2
9
PubChem AID 485290
49.8logAUC [0.001, 0.1]
8
PubChem AID 2689
0.415logAUC [0.001, 0.1]
8
PubChem AID 488997
0.384logAUC
8
PubChem AID 463087
39.9logAUC (0.001, 0.1)
8
PubChem AID 2258
38logAUC [0.001, 0.1]
8
PubChem AID 435034
0.281logAUC [0.001, 0.1]
8
PubChem AID 1798
28.2logAUC
8
PubChem AID 435008
25.5logAUC
8
PubChem
1.63MAE (mHa)
8
PubChem 100K molecules (test)
0.94Pearson Correlation
7
PubChem size extrapolation
0.63Energy (E)
6
PubChem324k (test)
75BLEU-2
5