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I have a question regarding the decoding process. I'm curious about how to decode more than one molecule from a specific latent space, especially those that are neighbors with high log likelihood relative to the returned molecule.
Currently, it seems that for the same latent input, the decoded output remains unchanged, and the sampling process doesn't seem to support starting from a specified latent position:
I was considering customizing the sample method of the GeneratorWrapper to initiate from a specific latent point instead of starting from zeros. However, the provided checkpoint (GNN_Edge_MLP_MoLeR__2022-02-24_07-16-23_best.pkl) is configured for the VaeWrapper, not the GeneratorWrapper.
Note: I have taken into consideration your suggestion to add small noise to address this issue, as discussed in issue 40. However, my primary interest lies in exploring a more refined solution, specifically through adjusting the num_samples parameter here:
Hello, thank you for sharing your work.
I have a question regarding the decoding process. I'm curious about how to decode more than one molecule from a specific latent space, especially those that are neighbors with high log likelihood relative to the returned molecule.
Currently, it seems that for the same latent input, the decoded output remains unchanged, and the sampling process doesn't seem to support starting from a specified latent position:
molecule-generation/molecule_generation/wrapper.py
Lines 156 to 165 in 48d532f
I was considering customizing the sample method of the GeneratorWrapper to initiate from a specific latent point instead of starting from zeros. However, the provided checkpoint (GNN_Edge_MLP_MoLeR__2022-02-24_07-16-23_best.pkl) is configured for the VaeWrapper, not the GeneratorWrapper.
Note: I have taken into consideration your suggestion to add small noise to address this issue, as discussed in issue 40. However, my primary interest lies in exploring a more refined solution, specifically through adjusting the num_samples parameter here:
molecule-generation/molecule_generation/utils/moler_decoding_utils.py
Lines 64 to 72 in 48d532f
Thank you in advance for your assistance.
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