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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

1,937

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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

1,441

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4

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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

1,356

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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

222

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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

140

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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

702

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1

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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

1,787

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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

841

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2

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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

704

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Chemical Engineering and Industrial Chemistry

Working Paper

Solving an inverse problem with generative models

John Kitchin

Version 1 posted 08 April 2025

322

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20 results in Generative model in Keywords: Generative model

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

Deep Scaffold Hopping with Multi-modal Transformer Neural Networks

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

Stereochemistry-aware string-based molecular generation

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

Benchmarking Study of Deep Generative Models for Inverse Polymer Design

Evaluation of Reinforcement Learning in Transformer-based Molecular Design

Solving an inverse problem with generative models

20 results in Keywords: Generative model