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Theoretical and Computational Chemistry

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Transformer Neural Network-Based Molecular Optimization Using General Transformations

Jiazhen He, Eva Nittinger, Christian Tyrchan, Werngard Czechtizky, Atanas Patronov, Esben Jannik Bjerrum, Ola Engkvist

Version 1 posted 18 November 2021

715

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Biological and Medicinal Chemistry

Working Paper

Conditional 𝛽-VAE for De Novo Molecular Generation

Ryan Richards, Austen Groener

Version 1 posted 02 May 2022

1,088

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5

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Theoretical and Computational Chemistry

Working Paper

DrugEx v3: Scaffold-Constrained Drug Design with Graph Transformer-based Reinforcement Learning

Xuhan Liu, Kai Ye, Herman W. T. van Vlijmen, Adriaan P. IJzerman, Gerard J. P. van Westen

Version 1 posted 06 December 2021

1,061

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1

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Theoretical and Computational Chemistry

Working Paper

Transformer Neural Network for Structure Constrained Molecular Optimization

Jiazhen He, Felix Mattsson, Marcus Forsberg, Esben Jannik Bjerrum, Ola Engkvist, eva nittinger, Christian Tyrchan, Werngard Czechtizky

Version 1 posted 15 April 2021

791

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3

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Theoretical and Computational Chemistry

Working Paper

Transformer: Linking Atom Mapping and Neural Machine Translation

Chengyun Zhang, Ling Wang, Yejian Wu, Yun Zhang, An Su, Hongliang Duan

Version 1 posted 03 November 2020

463

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1

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Theoretical and Computational Chemistry

Working Paper

Mapping the Space of Chemical Reactions using Attention-Based Neural Networks

Philippe Schwaller, Daniel Probst, Alain C. Vaucher, Vishnu H Nair, David Kreutter, Teodoro Laino, Jean-Louis Reymond

Version 4 posted 11 December 2020

4,865

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Theoretical and Computational Chemistry

Working Paper

Struct2IUPAC -- Transformer-Based Artificial Neural Network for the Conversion Between Chemical Notations

Lev Krasnov, Ivan Khokhlov, Maxim Fedorov, Sergey Sosnin

Version 2 posted 12 January 2021

919

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2

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Theoretical and Computational Chemistry

Working Paper

Modelling local and general quantum mechanical properties with attention-based pooling

David Buterez, Jon Paul Janet, Steven J. Kiddle, Dino Oglic, Pietro Liò

Version 1 posted 08 June 2023

230

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Theoretical and Computational Chemistry

Working Paper

A Transformer Model for Retrosynthesis

Pavel Karpov, Guillaume Godin, Igor Tetko

Version 1 posted 02 May 2019

1,300

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1

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Theoretical and Computational Chemistry

Working Paper

Predicting Retrosynthetic Reaction using Self-Corrected Transformer Neural Networks

Shuangjia Zheng, Jiahua Rao, Zhongyue Zhang, Jun Xu, Yuedong Yang

Version 1 posted 03 July 2019

735

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33 results in transformer in Keywords: transformer

Transformer Neural Network-Based Molecular Optimization Using General Transformations

Conditional 𝛽-VAE for De Novo Molecular Generation

DrugEx v3: Scaffold-Constrained Drug Design with Graph Transformer-based Reinforcement Learning

Transformer Neural Network for Structure Constrained Molecular Optimization

Transformer: Linking Atom Mapping and Neural Machine Translation

Mapping the Space of Chemical Reactions using Attention-Based Neural Networks

Struct2IUPAC -- Transformer-Based Artificial Neural Network for the Conversion Between Chemical Notations

Modelling local and general quantum mechanical properties with attention-based pooling

A Transformer Model for Retrosynthesis

Predicting Retrosynthetic Reaction using Self-Corrected Transformer Neural Networks

33 results in Keywords: transformer