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oriondollar / TransVAE

A Transformer Based VAE Architecture for De Novo Molecular Design
MIT License
88 stars 23 forks source link

SMILES length #7

Open WYejian opened 2 years ago

WYejian commented 2 years ago

Whether this vae model has limited the longest length of the input SMILES, and has not set it as a hyperparameter that can be changed？

oriondollar commented 2 years ago

Hey sorry for the delayed reply. The longest length of the input string is hard-coded into the model. The flexibility of this hyperparameter is limited by the kernel size and stride in the convolutional (and de-convolutional) layers within the bottleneck. You could adapt these layer types to allow for longer strings if 125 tokens is too restrictive for your use case.