Is there a way to use constraint optimization to find novel molecules with higher desired property?
I read the paper about your previous work (Junction Tree Variational Autoencoder) and wonder if it is feasible to jointly train HeirG2G with a property predictor and use gradient ascent to find novel similar molecules.
Thanks!
Is there a way to use constraint optimization to find novel molecules with higher desired property? I read the paper about your previous work (Junction Tree Variational Autoencoder) and wonder if it is feasible to jointly train HeirG2G with a property predictor and use gradient ascent to find novel similar molecules. Thanks!