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PubChem

Benchmarks

Task NameDataset NameSOTA ResultTrend
Text-to-Molecule RetrievalPubChem324k (test)
Accuracy66
18
Molecule-to-Text RetrievalPubChem324k (test)
Accuracy66.6
18
Image-to-SMILES translationPubChem (test)
Average Similarity0.98
10
Rotatable Bonds (RB) PredictionPubChem 100K molecules (test)
Pearson Correlation0.99
9
Hydrogen Bond Acceptor (HBA) PredictionPubChem 100K molecules (test)
Pearson Correlation0.99
9
Hydrogen Bond Donor (HBD) PredictionPubChem 100K molecules (test)
Pearson Correlation0.99
9
Topological Polar Surface Area (TPSA) PredictionPubChem 100K molecules (test)
Pearson R0.99
9
LogP PredictionPubChem 100K molecules (test)
PCC0.98
9
Molecular Weight (MW) PredictionPubChem 100K molecules (test)
Pearson Correlation0.996
9
Physicochemical Descriptor PredictionPubChem 5k (test)
MW Pearson Correlation0.996
9
Column Type AnnotationPubchem-15
Micro-F163.3
9
Column Type AnnotationPubchem-20+
Micro F172
9
Molecule CaptioningPubChem324k (test)
BLEU-238.7
9
High-throughput screeningPubChem AID 485290
logAUC [0.001, 0.1]49.8
8
High-throughput screeningPubChem AID 2689
logAUC [0.001, 0.1]0.415
8
High-throughput screeningPubChem AID 488997
logAUC0.384
8
High-throughput screeningPubChem AID 463087
logAUC (0.001, 0.1)39.9
8
High-throughput screeningPubChem AID 2258
logAUC [0.001, 0.1]38
8
High-throughput screeningPubChem AID 435034
logAUC [0.001, 0.1]0.281
8
High-throughput screeningPubChem AID 1798
logAUC28.2
8
High-throughput screeningPubChem AID 435008
logAUC25.5
8
Energy predictionPubChem
MAE (mHa)1.63
8
Quantitative Estimate of Drug-likeness (QED) PredictionPubChem 100K molecules (test)
Pearson Correlation0.94
7
Energy and force predictionPubChem size extrapolation
Energy (E)0.63
6
IUPAC name predictionPubChem324k (test)
BLEU-275
5
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