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A Diversified Machine Learning Strategy for Predicting and Understanding Molecular Melting Points

ganesh sivaraman, Nicholas Jackson, Benjamin Sanchez-Lengeling, Alvaro Vazquez-Mayagoitia, Alan Aspuru-Guzik, Venkatram Vishwanath, Juan de Pablo

Version 1 posted 30 September 2019

1,873

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1

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Theoretical and Computational Chemistry

Working Paper

Optimizing distributions over molecular space. An Objective-Reinforced Generative Adversarial Network for Inverse-design Chemistry (ORGANIC)

Benjamin Sanchez-Lengeling, Carlos Outeiral, Gabriel L. Guimaraes, Alan Aspuru-Guzik

Version 3 posted 17 August 2017

11,496

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71

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Theoretical and Computational Chemistry

Working Paper

Site-Specific Template Generative Approach for Retrosynthetic Planning

Yu Shee, Haote Li, Pengpeng Zhang, Andrea Nikolic, Sanil Sreekumar, Frédéric Buono, Jinhua Song, Timothy Newhouse, Victor Batista

Version 1 posted 25 April 2024

484

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Biological and Medicinal Chemistry

Working Paper

Target-Specific Novel Molecules with their Recipe: Incorporating Synthesizability in the Design Process

Sowmya Ramaswamy Krishnan, Navneet Bung, Rajgopal Srinivasan, Arijit Roy

Version 1 posted 04 October 2023

333

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1

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Biological and Medicinal Chemistry

Working Paper

Generating Customized Compound Libraries for Drug Discovery with Machine Intelligence

Michael Moret, Lukas Friedrich, Francesca Grisoni, Daniel Merk, Gisbert Schneider

Version 1 posted 07 November 2019

1,273

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3

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Theoretical and Computational Chemistry

Working Paper

IEV2Mol: Molecular Generative Model Considering Protein-Ligand Interaction Energy Vectors

Mami Ozawa, NOBUAKI YASUO, Masakazu Sekijima

Version 1 posted 14 May 2024

167

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Analytical Chemistry

Working Paper

Novelty and Coverage: An Integrated Metric Addressing Quality Trade-offs in AI-Generated Compounds for Drug Discovery

suhyeon Jin, Boram Lee, Kyoungyeul Lee, Dongsup Kim

Version 1 posted 18 July 2024

87

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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

Gargoyles: An Open Source Graph-based molecular optimization method based on Deep Reinforcement Learning

Daiki Erikawa, Nobuaki Yasuo, Masakazu Sekijima

Version 1 posted 02 February 2023

321

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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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Refine Search

18 results in generative model in Keywords: generative model

A Diversified Machine Learning Strategy for Predicting and Understanding Molecular Melting Points

Optimizing distributions over molecular space. An Objective-Reinforced Generative Adversarial Network for Inverse-design Chemistry (ORGANIC)

Site-Specific Template Generative Approach for Retrosynthetic Planning

Target-Specific Novel Molecules with their Recipe: Incorporating Synthesizability in the Design Process

Generating Customized Compound Libraries for Drug Discovery with Machine Intelligence

IEV2Mol: Molecular Generative Model Considering Protein-Ligand Interaction Energy Vectors

Novelty and Coverage: An Integrated Metric Addressing Quality Trade-offs in AI-Generated Compounds for Drug Discovery

Benchmarking Study of Deep Generative Models for Inverse Polymer Design

Gargoyles: An Open Source Graph-based molecular optimization method based on Deep Reinforcement Learning

Evaluation of Reinforcement Learning in Transformer-based Molecular Design

18 results in Keywords: generative model