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chemprop

Here are 3 public repositories matching this topic...

MolecularAI / QSARtuna

QSARtuna: QSAR model building with the optuna framework

computational-chemistry compchem hyperparameter-optimization uncertainty-estimation qsar explainability optuna chemprop qsar-models peptide-modelling

Updated Oct 25, 2024
Jupyter Notebook

shenwanxiang / ChemBench

MoleculeNet benchmark dataset & MolMapNet dataset

benchmark random robustness moleculenet data-splitting chemprop

Updated Mar 29, 2022
HTML

KarolinaGustavsson / Antibiotics_Chemprop

Antibiotic discovery using graph deep learning, with Chemprop.

machine-learning antibiotic-resistance graph-deep-learning chemprop

Updated Mar 16, 2022
Python

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