|
gptkbp:instanceOf
|
gptkb: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
|
|
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
|
|
https://www.w3.org/2000/01/rdf-schema#label
|
MoleculeNet
|