search

aspuru-guzik-group / chemical_vae

Code for 10.1021/acscentsci.7b00572, now running on Keras 2.0 and Tensorflow
Apache License 2.0
483 stars 180 forks source link

What's the difference between the two models in your code? #20

Open Dinxin opened 5 years ago

Dinxin commented 5 years ago

In the model directory, I noted that there are two directories with respect to model. So, what's the difference between these two models?

ziqiaoxu commented 5 years ago

I believe the first model (zinc) is VAE trained with only smiles of 250k compounds from ZINC, and the second model (zinc_properties) is jointly trained with smiles and their properties.