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Biological and Medicinal Chemistry

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Theoretical and Computational Chemistry

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deep generative model

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4 results in Keywords: deep generative model

Theoretical and Computational Chemistry

Accelerated Entropic Path Sampling Elucidates Entropic Effects in Mediating the Ambimodal Selectivity of NgnD-Catalyzed Diels–Alder Reaction

Wook Shin, Xinchun Ran, Xin Wang, Zhongyue Yang

Version 1 posted 02 December 2022

165

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Theoretical and Computational Chemistry

Improving De Novo Molecular Design with Curriculum Learning

Jeff Guo, Vendy Fialková, Juan Diego Arango, Christian Margreitter, Jon Paul Janet, Kostas Papadopoulos, Ola Engkvist, Atanas Patronov

Version 2 posted 14 February 2022

1,324

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Biological and Medicinal Chemistry

ChemSpacE: Interpretable and Interactive Chemical Space Exploration

Yuanqi Du, Xian Liu, Nilay Shah, Shengchao Liu, Jieyu Zhang, Bolei Zhou

Version 3 posted 05 October 2022

1,328

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Theoretical and Computational Chemistry

Link-INVENT: Generative Linker Design with Reinforcement Learning

Jeff Guo, Franziska Knuth, Christian Margreitter, Jon Paul Janet, Kostas Papadopoulos, Ola Engkvist, Atanas Patronov

Version 1 posted 25 April 2022

3,565

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5

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