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Memory-assisted reinforcement learning for diverse molecular de novo design

In de novo molecular design, recurrent neural networks (RNN) have been shown to be effective methods for sampling and generating novel chemical structures. Using a technique called reinforcement learning (RL), an RNN can be tuned to target a particular section of chemical space with optimized desira...

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Detaylı Bibliyografya
Yayımlandı:J Cheminform
Asıl Yazarlar: Blaschke, Thomas, Engkvist, Ola, Bajorath, Jürgen, Chen, Hongming
Materyal Türü: Artigo
Dil:Inglês
Baskı/Yayın Bilgisi: Springer International Publishing 2020
Konular:
Online Erişim:https://ncbi.nlm.nih.gov/pmc/articles/PMC7654024/
https://ncbi.nlm.nih.gov/pubmed/33292554
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1186/s13321-020-00473-0
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