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. 2017 Dec 13;37(1-2):1700123. doi: 10.1002/minf.201700123

Figure 2.

Figure 2

Encoding and decoding of a molecule using a variational autoencoder. The encoder converts a molecule structure into a Gaussian distribution deterministically. Given the generated mean and variance, a new point is sampled and fed into the decoder. The decoder then generates a new molecule from the sampled point.