How does decode can return multiple similar molecules？

[lonngxiang]

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[lonngxiang]

also How do you extract similar molecules from LATENT SPACE NEIGHBORHOOD？

[kmaziarz]

If you want to get several molecules similar to a given seed molecule m, you can encode it, perturb its embedding by random noise, and then decode back. If the noise is too small, you'll get many copies of m back, while if it's too large, the molecules won't be that similar; if you tune the noise magnitude just right you'll get "neighbors" of m. You can see Appendix F in the arxiv version of the paper for more details.

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