Predict the properties of molecules from SMILES transformer embeddings. Uses ray-tune for hyperparameter optimization.
python==3.9
ray-tune==1.6.0
rdkit==2021.09.2
dgl==.8
PyTorch==1.10.0
networkx==2.6.3
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noncomputable/molecular-property-prediction
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Predicting molecular properties using transformer embeddings.
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