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maxhodak / keras-molecules

Autoencoder network for learning a continuous representation of molecular structures.
MIT License
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Strange results for the autoencoder with preloaded weights #33

Open jeammimi opened 7 years ago

jeammimi commented 7 years ago

Hi, I am not sure if the weights that correspond to the pretrain network have som problem or if I made an error in the small pipeline, but the results from the autoencoder seems very bad when I run sample.py:

First I preprocessed the data for 500k molecules python2 preprocess.py data/smiles_500k.h5 data/processed_500.h5 which created a file of about 13G (processed_500.h5) then I run: python2 sample.py data/processed_500.h5 data/model_500k.h5 --target autoencoder

And I get: CCOC(=O)CSC1=NC(=O)N2C=CC(=CC2=N1)C S.+[SSSSS+[.(b..FFFFFFFFF(F%(F%FFF%%FFF

hsiaoyi0504 commented 7 years ago

Sorry, I don't get it. You mean you only get a single line of result or you get a non-sense smiles?