The code doesn't seem to do any conversion from categorical to continuous space, but only in the other direction (e.g. SMILES >> DFT.) That is, it seems to assume that the continuous space, to which the categoricals are encoded, is 'real' space and do all the work in that.
If we were to use this tool to generate a batch of real-world experiments to be carried out, how should we decode the continuous vectors back to actual ligands etc.?
evancollins1
commented
2 months ago
The code doesn't seem to do any conversion from categorical to continuous space, but only in the other direction (e.g. SMILES >> DFT.) That is, it seems to assume that the continuous space, to which the categoricals are encoded, is 'real' space and do all the work in that. If we were to use this tool to generate a batch of real-world experiments to be carried out, how should we decode the continuous vectors back to actual ligands etc.?