3 ms·
For demos like this, it's pretty common to just run RDKit for a structural check before serving the user the actual chemical. I don't know what kind of model th
by whymauri 5y ago
For demos like this, it's pretty common to just run RDKit for a structural check before serving the user the actual chemical. I don't know what kind of model this is, though.
They could have limited SMILES (popular choice) to have a more stable generative space or they might have introduced validity into the loss. I think the coolest part is how the builder got all the rendering to work well!
Or it could also be a rule-based fragment model guaranteed to hit a valid structure, that works too.
- isoprophlex 5y agoI did exactly this once: trained a simple language model (Karpathy's Char-RNN iirc) on a txt file with SMILES strings. After validating the output, it was easy to plot a (2D) skeletal formula. I never got around 3D renders, but I guess a SMILES -> 2D -> 3D pipeline with some molecular mechanics structure energy minimization for the 3D part is cheap to do. I found the output surprisingly diverse. Model was very good in adding branched lipid tails that kept rambling on forever, though...