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Multi-objective goal-directed optimization of de novo stable organic radicals for aqueous redox flow batteries

Shree Sowndarya S. V., Jeffrey Law, Charles Tripp, Dmitry Duplyakin, Erotokritos Skordilis, David Biagioni, Robert Paton, Peter St. John

Version 1 posted 15 December 2021

741

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Polymer Science

Working Paper

Benchmarking Study of Deep Generative Models for Inverse Polymer Design

Tianle Yue, Lei Tao, Vikas Varshney, Ying Li

Version 1 posted 18 March 2024

541

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2

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Theoretical and Computational Chemistry

Working Paper

SPOTLIGHT: Structure-based Prediction and Optimization Tool for LIgand Generation on Hard-to-drug Targets - Combining Deep Reinforcement Learning with Physics-based de novo drug design

Venkata Sai Sreyas Adury, Arnab Mukherjee

Version 1 posted 05 July 2023

264

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Theoretical and Computational Chemistry

Working Paper

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

724

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Theoretical and Computational Chemistry

Working Paper

Evaluation of Reinforcement Learning in Transformer-based Molecular Design

Jiazhen He, Alessandro Tibo, Jon Paul Janet, Eva Nittinger, Christian Tyrchan, Werngard Czechtizky, Ola Engkvist

Version 2 posted 10 July 2024

618

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Theoretical and Computational Chemistry

Working Paper

ArtiSAN: Navigating the complexity of material structures with deep reinforcement learning

Jonas Elsborg, Arghya Bhowmik

Version 1 posted 05 June 2024

206

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Theoretical and Computational Chemistry

Working Paper

Targeted Adversarial Learning Optimized Sampling

Jun Zhang, Yi Isaac Yang, Frank Noé

Version 3 posted 22 May 2019

1,589

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Theoretical and Computational Chemistry

Working Paper

Lib-INVENT: Reaction Based Generative Scaffold Decoration for in silico Library Design

Vendy Fialkova, Jiaxi Zhao, Kostas Papadopoulos, Ola Engkvist, Esben Jannik Bjerrum, Thierry Kogej, Atanas Patronov

Version 2 posted 20 August 2021

2,000

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1

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Theoretical and Computational Chemistry

Working Paper

An Exploration Strategy Improves the Diversity of de novo Ligands Using Deep Reinforcement Learning – A Case for the Adenosine A2A Receptor

Xuhan Liu, Kai Ye, Herman Van Vlijmen, Adriaan P. IJzerman, Gerard JP Van westen

Version 3 posted 16 April 2019

1,339

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Theoretical and Computational Chemistry

Working Paper

DrugEx: Deep Learning Models and Tools for Exploration of Drug-like Chemical Space

Martin Sicho, Sohvi Luukkonen, Helle W. van den Maagdenberg, Linde Schoenmaker, Olivier J.M. Béquignon, Gerard J.P. van Westen

Version 2 posted 17 March 2023

597

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Refine Search

40 results in Reinforcement Learning in Keywords: Reinforcement Learning

Multi-objective goal-directed optimization of de novo stable organic radicals for aqueous redox flow batteries

Benchmarking Study of Deep Generative Models for Inverse Polymer Design

SPOTLIGHT: Structure-based Prediction and Optimization Tool for LIgand Generation on Hard-to-drug Targets - Combining Deep Reinforcement Learning with Physics-based de novo drug design

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

Evaluation of Reinforcement Learning in Transformer-based Molecular Design

ArtiSAN: Navigating the complexity of material structures with deep reinforcement learning

Targeted Adversarial Learning Optimized Sampling

Lib-INVENT: Reaction Based Generative Scaffold Decoration for in silico Library Design

An Exploration Strategy Improves the Diversity of de novo Ligands Using Deep Reinforcement Learning – A Case for the Adenosine A2A Receptor

DrugEx: Deep Learning Models and Tools for Exploration of Drug-like Chemical Space

40 results in Keywords: Reinforcement Learning