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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

245

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Biological and Medicinal Chemistry

Working Paper

Leveraging molecular structure and bioactivity with chemical language models for drug design

Michael Moret, Francesca Grisoni, Cyrill Brunner, Gisbert Schneider

Version 1 posted 04 October 2021

1,006

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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

432

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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

204

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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

1,162

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3

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Biological and Medicinal Chemistry

Working Paper

Perplexity-based molecule ranking and bias estimation of chemical language models

Michael Moret, Francesca Grisoni, Paul Katzberger, Gisbert Schneider

Version 2 posted 28 October 2021

557

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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

1,278

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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

465

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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

1,758

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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

10,645

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59

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Refine Search

12 results in Generative model in Keywords: Generative model

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

Leveraging molecular structure and bioactivity with chemical language models for drug design

Assessing Deep Generative Models in Chemical Composition Space

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

Generating Customized Compound Libraries for Drug Discovery with Machine Intelligence

Perplexity-based molecule ranking and bias estimation of chemical language models

Deep Scaffold Hopping with Multi-modal Transformer Neural Networks

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

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)

12 results in Keywords: Generative model