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. 2019 May 24;11:35. doi: 10.1186/s13321-019-0355-6

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© The Author(s) 2019

Open AccessThis article is distributed under the terms of the Creative Commons Attribution 4.0 International License (http://creativecommons.org/licenses/by/4.0/), which permits unrestricted use, distribution, and reproduction in any medium, provided you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made. The Creative Commons Public Domain Dedication waiver (http://creativecommons.org/publicdomain/zero/1.0/) applies to the data made available in this article, unless otherwise stated.

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Fig. 3 — Molecule generation with the assistance of the exploration strategy during the training process. For each step of token selection, a random variable was generated between 0 and 1. If the value is larger than a pre-set threshold (exploring rate, ε), the probability distribution is determined by the current generator (exploitation network, G_θ). Otherwise, it was determined by the exploration network (G_φ)