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6 results in Authors: Jeff Guo

Theoretical and Computational Chemistry

Working Paper

Sample Efficient Reinforcement Learning with Active Learning for Molecular Design

Michael Dodds, Jeff Guo, Thomas Löhr, Alessandro Tibo, Ola Engkvist, Jon Paul Janet

Version 1 posted 08 August 2023

750

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Theoretical and Computational Chemistry

Working Paper

Icolos: A workflow manager for structure based post-processing of de novo generated small molecules

J. Harry Moore, Matthias R. Bauer, Jeff Guo, Atanas Patronov, Ola Engkvist, Christian Margreitter

Version 1 posted 01 February 2022

679

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Citations

Theoretical and Computational Chemistry

Working Paper

Augmented Memory: Capitalizing on Experience Replay to Accelerate De Novo Molecular Design

Jeff Guo, Philippe Schwaller

Version 3 posted 22 May 2023

850

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Theoretical and Computational Chemistry

Working Paper

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

3,537

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Citations

Theoretical and Computational Chemistry

Working Paper

DockStream: A Docking Wrapper to Enhance De Novo Molecular Design

Jeff Guo, Jon Paul Janet, Matthias R. Bauer, Eva Nittinger, Kathryn A. Giblin, Kostas Papadopoulos, Alexey Voronov, Atanas Patronov, Ola Engkvist, Christian Margreitter

Version 1 posted 04 August 2021

854

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Theoretical and Computational Chemistry

Working Paper

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

1,286

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6 results in Jeff Guo in Authors: Jeff Guo

Sample Efficient Reinforcement Learning with Active Learning for Molecular Design

Icolos: A workflow manager for structure based post-processing of de novo generated small molecules

Augmented Memory: Capitalizing on Experience Replay to Accelerate De Novo Molecular Design

Link-INVENT: Generative Linker Design with Reinforcement Learning

DockStream: A Docking Wrapper to Enhance De Novo Molecular Design

Improving De Novo Molecular Design with Curriculum Learning

6 results in Authors: Jeff Guo