VincentH23

Thanks for your answer. Do you have the code for Mask creation ? I used the code that you share here https://github.com/Rose-STL-Lab/LIMO/issues/6 but I don't know which substructure I should...

So for this task, you didn't use the l2 loss in the optimization process ?

Hi, I tried to reproduce your results from table 3. but I have very different results. Here are my results [0,0.2,0.4,0.6] => [100%,88.875%,73.625%,50.375%] =>(improvement) [6.12297867,3.5330558,2.77459332,2.3263943 ] I have a coefficient...

I have calculated the metric on all the elements of the trajectory. For each molecule, I select the best molecule of the trajectory for each threshold (similar to JT-VAE).

I think the problem comes from my z vector. I use smiles_to_z to get my z-vectors but I notice that the similarity between the decoded molecules and the original molecules...