Official websites use .gov
A
.gov website belongs to an official
government organization in the United States.
Secure .gov websites use HTTPS
A lock (
) or https:// means you've safely
connected to the .gov website. Share sensitive
information only on official, secure websites.
(i) Encoding and decoding an input molecule using a VAE. The encoder’s job is to translate a molecule deterministically into a Gaussian distribution. Based on the generated mean (µ) and standard deviation (σ), a novel point is sampled before sending it to the decoder. Finally, the decoder’s job is to generate a novel compound from the sampled point. (ii) A detail illustration of a VAE framework indicating how similar molecules lie in latent space.
