GitHub - simonlevine/molecular-GNN: Predicting LogD Lipophilicity values from SMILES objects using graph-convolutional networks

simonlevine / molecular-GNN Public

Predicting LogD Lipophilicity values from SMILES objects using graph-convolutional networks

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Name		Name	Last commit message	Last commit date
Latest commit History 62 Commits
.vscode		.vscode
GNNs		GNNs
all_augmented/raw		all_augmented/raw
alt/raw		alt/raw
blog		blog
data		data
dataset		dataset
eval/raw		eval/raw
lightning_logs		lightning_logs
models		models
submissions		submissions
test		test
train/raw		train/raw
train_augmented/raw		train_augmented/raw
val_augmented/raw		val_augmented/raw
.DS_Store		.DS_Store
.gitignore		.gitignore
lit_train.py		lit_train.py
pipeline.ipynb		pipeline.ipynb
testing.py		testing.py
train.py		train.py
trivial_gcn.py		trivial_gcn.py