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Biological and Medicinal Chemistry

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Theoretical and Computational Chemistry

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REINVENT

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3 results in Keywords: REINVENT

Theoretical and Computational Chemistry

On The Difficulty of Validating Molecular Generative Models Realistically: A Case Study on Public and Proprietary Data

Koichi Handa, Morgan Thomas, Michiharu Kageyama, Takeshi Iijima, Andreas Bender

Version 2 posted 20 November 2023

832

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Theoretical and Computational Chemistry

Augmented Hill-Climb increases reinforcement learning efficiency for language-based de novo molecule generation

Morgan Thomas, Noel M. O'Boyle, Andreas Bender, Chris de Graaf

Version 1 posted 15 April 2022

585

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1

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Theoretical and Computational Chemistry

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

913

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2

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