HIPS / molecule-autoencoder

A project to enable optimization of molecules by transforming them to and from a continuous representation.
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Unclear best model configuration #8

Open mys007 opened 6 years ago

mys007 commented 6 years ago

Hi, thanks for releasing the code. However, how can I train "the best model" myself? Such a configuration is missing in hyperparams.py (simple_params does not correspond to it and makes many random choices anyway). Also, one cannot fully reconstruct it from best_vae_model.json, especially regarding optimization details.