2 results found Sort:

MolecularAI
QSARtuna MolecularAI
16
106
apache-2.0
5
QSARtuna: QSAR model building with the optuna framework
qsar optuna chemprop compchem qsar-models explainability peptide-modelling uncertainty-estimation computational-chemistry hyperparameter-optimization
Created 2022-01-21
82 commits to master branch, last one 2 months ago
shenwanxiang
ChemBench shenwanxiang
18
61
other
3
MoleculeNet benchmark dataset & MolMapNet dataset
random chemprop benchmark robustness moleculenet data-splitting
Created 2020-01-08
85 commits to master branch, last one 2 years ago