Seperate training of reconstruction-task and property-prediction about chemical_vae HOT 4 OPEN

One problem I foresee is that if you don't train jointly the VAE with the property predictor, then the latent-space
will not be organized according to the property. So, you are doing something quite different from what is reported in their paper.

from chemical_vae.

Hello, do you figure out this question? Many thanks.

from chemical_vae.

from chemical_vae.

Hi all,
I also encounter the same problem, so I modified the code by myself. Please take it for your reference.
After finishing training the VAE itself by a large number of Molecules with SMILES and without properties,
I create a model which is composed of only the trained encoder and the property predictor and subsequently train the model by a limited number of Molecules with SMILES and properties.

the whole parameter setting
https://github.com/AustinApple/modified_chemvae/blob/master/exp_property_training.json

In order to train the property predictor separately, I made some modifications in the train_vae.py
https://github.com/AustinApple/modified_chemvae/blob/master/train_prop.py

However, in this way we need to freeze the weighting of encoder to train our property predictor or we will destroy the system of the trained auto-encoder. We can expect that the performance of property predictor would be worse than one training with encoder together.
If there is any question. please let me know.

from chemical_vae.