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# Optimization on the Binary Latent Space | ||
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## Optimization | ||
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Here gives an example for optimizing penalized LogP based on 10k labeled data. | ||
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``` | ||
python bVAE-IM_LogP.py --model ../bvae/vae_model/model-dim300 --vocab ../data/zinc/vocab.txt --dim 300 --smiles ../data/opt/plogp_train_smiles10k.npy --prop ../data/opt/plogp_train_props10k.npy --output ./results --cache ./cache --token xxxxxxxxxx --patience 300 --target max --seed 1 --device cuda --client amplify | ||
``` | ||
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Required Options: | ||
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`--model` sets the path to the saved model that builds the binary space. | ||
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`--vocab` sets the path to the extracted vocabulary. | ||
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`--dim300` sets the dimensionality for the binary space. | ||
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`--smiles` loads the prepared smiles list for training the factorization machine. The file is saved by Numpy. | ||
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`--prop` loads the property values of correponding smiles, saved in Numpy. | ||
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`--results` sets the directory that saves the output results. | ||
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`--cache` sets the directory that temperarily saves the factorization machine model. | ||
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`--token` sets the token required for solving QUBO by an Ising machine. | ||
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Default Options: | ||
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`--factor 8` means the factor number in the factorization machine is 8. Higher number can fit more complex interactions. | ||
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`--patience 300` means the training of factorization machine stops without loss reduction after 300 epoch. | ||
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`--target max` means to maximize the optimization target. For minimization, set `--target min`. | ||
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`--num 300` means to output 300 optimized molecules. | ||
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`--client amplify` sets the Ising machine as Amplify. | ||
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## Amplify Token | ||
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The token can be registered freely at https://amplify.fixstars.com/en/. |