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Theoretical and Computational Chemistry

Working Paper

Knowledge-Informed Molecular Design for Zeolite Synthesis Using General-Purpose Pretrained Large Language Models Toward Human-Machine Collaboration

Shusuke Ito, Koki Muraoka, Akira Nakayama

Version 7 posted 21 March 2025

1,691

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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

695

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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

1,930

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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

1,344

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3

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Theoretical and Computational Chemistry

Working Paper

Stereochemistry-aware string-based molecular generation

Gary Tom, Edwin Yu, Naruki Yoshikawa, Kjell Jorner, Alán Aspuru-Guzik

Version 1 posted 12 December 2024

634

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1

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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

807

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2

Citations

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

595

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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

129

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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

219

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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

1,437

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4

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Refine Search

19 results in generative model in Keywords: generative model

Knowledge-Informed Molecular Design for Zeolite Synthesis Using General-Purpose Pretrained Large Language Models Toward Human-Machine Collaboration

Evaluation of Reinforcement Learning in Transformer-based Molecular Design

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

Generating Customized Compound Libraries for Drug Discovery with Machine Intelligence

Stereochemistry-aware string-based molecular generation

Benchmarking Study of Deep Generative Models for Inverse Polymer Design

Site-Specific Template Generative Approach for Retrosynthetic Planning

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

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

Deep Scaffold Hopping with Multi-modal Transformer Neural Networks

19 results in Keywords: generative model