Statements (44)
| Predicate | Object |
|---|---|
| gptkbp:instanceOf |
benchmark dataset
|
| gptkbp:associatedWith |
gptkb:DeepChem
|
| gptkbp:citation |
10.1039/C7SC02664A
MoleculeNet: A Benchmark for Molecular Machine Learning |
| gptkbp:developedBy |
gptkb:Vijay_Pande
Anubhav S. Pappu Bharath Ramsundar Caleb Geniesse Evan N. Feinberg Joseph Gomes Karl Leswing Zhenqin Wu |
| gptkbp:field |
gptkb:machine_learning
chemoinformatics |
| https://www.w3.org/2000/01/rdf-schema#label |
MoleculeNet
|
| gptkbp:openSource |
true
|
| gptkbp:provides |
benchmark tasks for molecular property prediction
standardized datasets for molecular machine learning |
| gptkbp:publicationYear |
2018
|
| gptkbp:publishedIn |
gptkb:Chemical_Science
|
| gptkbp:trainer |
gptkb:MUV
gptkb:Sider gptkb:QM9 gptkb:ChEMBL gptkb:HIV gptkb:ESOL gptkb:QM7 gptkb:QM8 gptkb:PubChem_BioAssay gptkb:Tox21 gptkb:ToxCast gptkb:SIDER gptkb:BindingDB PDBbind BACE PCBA BBBP ClinTox FreeSolv Lipophilicity |
| gptkbp:usedFor |
evaluation of molecular machine learning models
|
| gptkbp:website |
http://moleculenet.ai
|
| gptkbp:bfsParent |
gptkb:MUV_dataset
|
| gptkbp:bfsLayer |
7
|