Research Article
Hyper-Mol: Molecular Representation Learning via Fingerprint-Based Hypergraph
Table 1
Detailed descriptions of the experimented datasets.
| | Datasets | # Molecules | # Tasks | Description |
| | HIV | 41127 | 1 | For the prediction of the ability of the tested compounds to inhibit HIV replication | | BBBP | 2039 | 1 | For the modeling and prediction of the barrier permeability | | BACE | 1513 | 1 | For the prediction of binding results for a set of inhibitors of human beta-secretase 1 | | Tox21 | 7831 | 12 | For measuring the toxicity of the tested compounds | | SIDER | 1427 | 27 | For the prediction of grouped drug side-effects | | ClinTox | 1478 | 2 | For the prediction of clinical trial toxicity (or absence of toxicity) and FDA approval status |
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