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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

272

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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

277

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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

1,089

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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

1,315

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4

Citations

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

477

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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 1 posted 12 March 2024

387

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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

610

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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

500

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Theoretical and Computational Chemistry

Working Paper

3D Based Generative PROTAC Linker Design with Reinforcement Learning

baiqing li, Hongming Chen

Version 1 posted 23 May 2023

1,139

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1

Citations

Theoretical and Computational Chemistry

Working Paper

Deep generative model of constructing chemical latent space for large molecular structures with 3D complexity

Toshiki Ochiai, Tensei Inukai, Manato Akiyama, Kairi Furui, Masahito Ohue, Nobuaki Matsumori, Shinsuke Inuki, Motonari Uesugi, Toshiaki Sunazuka, Kazuya Kikuchi, Hideaki Kakeya, Yasubumi Sakakibara

Version 2 posted 29 May 2023

685

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Refine Search

17 results in Generative Model in Keywords: Generative Model

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

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

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

Deep Scaffold Hopping with Multi-modal Transformer Neural Networks

Assessing Deep Generative Models in Chemical Composition Space

Evaluation of Reinforcement Learning in Transformer-based Molecular Design

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

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

3D Based Generative PROTAC Linker Design with Reinforcement Learning

Deep generative model of constructing chemical latent space for large molecular structures with 3D complexity

17 results in Keywords: Generative Model