pnnl / darkchem

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Access to pre-build model

Danissss opened this issue · comments

commented

Hi,

May I ask where I can access the pre-build model, the smiles.npy and the arguments.txt file?

model = darkchem.utils.load_model(‘/path/to/model_folder/’) # arguments.txt must be present in this folder, as well as respective network weights

# load data
x = np.load(‘/path/to/smiles.npy’)
	 
# generate latent space
x_latent = model.encoder.predict(x)
	 
# generate property predictions
y_pred = model.predictor.predict(x_latent)
	 
# predict SMILES outputs
x_pred = model.decoder.predict(x_latent)

Thanks!

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