Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models

Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models

Generative models are becoming a tool of choice for exploring the molecular space. These models learn on a large training dataset and produce novel molecular structures with similar properties. Generated structures can be utilized for virtual screening or training semi-supervized predictive models i...

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Bibliographic Details
Main Authors: Daniil Polykovskiy, Alexander Zhebrak, Benjamin Sanchez-Lengeling, Sergey Golovanov, Oktai Tatanov, Stanislav Belyaev, Rauf Kurbanov, Aleksey Artamonov, Vladimir Aladinskiy, Mark Veselov, Artur Kadurin, Simon Johansson, Hongming Chen, Sergey Nikolenko, Alán Aspuru-Guzik, Alex Zhavoronkov
Format: Article
Language:English
Published: Frontiers Media S.A. 2020-12-01
Series:Frontiers in Pharmacology
Subjects:
generative models
drug discovery
deep learning
benchmark
distribution learning
Online Access:https://www.frontiersin.org/articles/10.3389/fphar.2020.565644/full

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