Table 5 Classification results on the validation and test sets of target categories, averaged on all tasks within each category
From: MolData, a molecular benchmark for disease and target based machine learning
Target Benchmark | Validation set | Test set | ||||||
|---|---|---|---|---|---|---|---|---|
Accuracy (%) | Recall (%) | Precision (%) | ROC AUC | Accuracy (%) | Recall (%) | Precision (%) | ROC AUC | |
All Tasks w/Targets | 73.89 | 69.7 | 4.81 | 0.789 | 73.54 | 68.6 | 4.86 | 0.7786 |
Membrane receptor | 79.67 | 56.29 | 2.45 | 0.7479 | 79.77 | 53.54 | 2.44 | 0.7251 |
Enzyme (other) | 85.32 | 60.81 | 2.86 | 0.8123 | 85.05 | 60.2 | 2.98 | 0.8019 |
Nuclear receptor | 84.45 | 47.15 | 16.98 | 0.7516 | 84.95 | 45.96 | 18.23 | 0.7511 |
Hydrolase | 84.35 | 65.1 | 3.35 | 0.8165 | 84.09 | 59.5 | 3.43 | 0.7879 |
Protease | 85.88 | 51.43 | 3.9 | 0.7874 | 85.21 | 52.53 | 3.89 | 0.7792 |
Transcription factor | 86.72 | 49.45 | 12.59 | 0.7947 | 85.35 | 51.9 | 13.37 | 0.7858 |
Kinase | 77.56 | 51.29 | 2.34 | 0.7142 | 77.53 | 49.77 | 2.33 | 0.6955 |
Epigenetic regulator | 86.22 | 58.25 | 6.12 | 0.8097 | 85.55 | 55.25 | 6.23 | 0.8077 |
Ion channel | 96.82 | 22.63 | 6.81 | 0.7496 | 96.68 | 21.13 | 6.16 | 0.7393 |
Transferase | 93.32 | 45.94 | 8.43 | 0.837 | 92.86 | 42.59 | 7.75 | 0.8234 |
Oxidoreductase | 93.25 | 25.42 | 19.1 | 0.7977 | 92.77 | 26.4 | 11.27 | 0.7994 |
Transporter | 94.93 | 19.21 | 3.67 | 0.7008 | 94.86 | 16.88 | 3.97 | 0.663 |
NTPase | 93.68 | 10.45 | 41.43 | 0.7479 | 93.33 | 9.59 | 26.78 | 0.7639 |
Phosphatase | 98.53 | 21.86 | 15.27 | 0.7993 | 98.45 | 19.13 | 14.48 | 0.815 |