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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

1,264

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3

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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

11,438

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71

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Theoretical and Computational Chemistry

Working Paper

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

1,869

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1

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Theoretical and Computational Chemistry

Working Paper

Deep Scaffold Hopping with Multi-modal Transformer Neural Networks

Shuangjia Zheng, Zengrong Lei, Haitao Ai, Hongming Chen, Daiguo Deng, Yuedong Yang

Version 1 posted 28 September 2020

1,353

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4

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Organic Chemistry

Working Paper

68 million natural product-like compound database generated via molecular language processing

Dillon Tay Wei Peng, Naythan Yeo Zhen Xi, Krishnan Adaikkappan, Yee Hwee Lim, Shi Jun Ang

Version 1 posted 12 January 2023

541

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Theoretical and Computational Chemistry

Working Paper

Assessing Deep Generative Models in Chemical Composition Space

Hanna Türk, Elisabetta Landini, Christian Kunkel, Johannes T. Margraf, Karsten Reuter

Version 1 posted 06 July 2022

512

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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

487

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2

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Theoretical and Computational Chemistry

Working Paper

Knowledge-informed molecular design for zeolite synthesis using ChatGPT towards human-machine collaboration

Shusuke Ito, Koki Muraoka, Akira Nakayama

Version 5 posted 12 September 2024

953

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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

163

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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

68

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Refine Search

18 results in generative model in Keywords: generative model

Generating Customized Compound Libraries for Drug Discovery with Machine Intelligence

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

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

Deep Scaffold Hopping with Multi-modal Transformer Neural Networks

68 million natural product-like compound database generated via molecular language processing

Assessing Deep Generative Models in Chemical Composition Space

Benchmarking Study of Deep Generative Models for Inverse Polymer Design

Knowledge-informed molecular design for zeolite synthesis using ChatGPT towards human-machine collaboration

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

18 results in Keywords: generative model