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Theoretical and Computational Chemistry

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Image2SMILES: Transformer-based Molecular Optical Recognition Engine

Ivan Khokhlov, Lev Krasnov, Maxim Fedorov, Sergey Sosnin

Version 1 posted 18 May 2021

1,013

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2

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Theoretical and Computational Chemistry

Working Paper

Predicting Binding from Screening Assays with Transformer Network Embeddings

Paul Morris, Rachel St Clair, Elan Barenholtz, William Edward Hahn

Version 1 posted 24 January 2020

1,092

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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

1,324

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1

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Theoretical and Computational Chemistry

Working Paper

Proteochemometric Models Using Multiple Sequence Alignments and a Subword Segmented Masked Language Model

Héléna Alexandra Gaspar, Mohamed Ahmed, Thomas Edlich, Benedek Fabian, Zsolt Varszegi, Marwin Segler, Joshua Meyers, Marco Fiscato

Version 1 posted 20 May 2021

751

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1

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Theoretical and Computational Chemistry

Working Paper

Giving Attention to Generative VAE Models for De Novo Molecular Design

Orion Dollar, Nisarg Joshi, David A. C. Beck, Jim Pfaendtner

Version 1 posted 08 February 2021

1,279

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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

486

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1

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Theoretical and Computational Chemistry

Working Paper

Data Augmentation and Transfer Learning Strategies for Reaction Prediction in Low Chemical Data Regimes

Yun Zhang, Ling Wang, Xinqiao Wang, Chengyun Zhang, Jiamin Ge, Jing Tang, An Su, Hongliang Duan

Version 1 posted 17 December 2020

951

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1

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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

992

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2

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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

871

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3

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Theoretical and Computational Chemistry

Working Paper

Translating the Molecules: Adapting Neural Machine Translation to Predict IUPAC Names from a Chemical Identifier

Jennifer Handsel, Brian Matthews, Nicola Knight, Simon Coles

Version 1 posted 08 March 2021

556

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1

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Refine Search

38 results in transformer in Keywords: transformer

Image2SMILES: Transformer-based Molecular Optical Recognition Engine

Predicting Binding from Screening Assays with Transformer Network Embeddings

A Transformer Model for Retrosynthesis

Proteochemometric Models Using Multiple Sequence Alignments and a Subword Segmented Masked Language Model

Giving Attention to Generative VAE Models for De Novo Molecular Design

Transformer: Linking Atom Mapping and Neural Machine Translation

Data Augmentation and Transfer Learning Strategies for Reaction Prediction in Low Chemical Data Regimes

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

Transformer Neural Network for Structure Constrained Molecular Optimization

Translating the Molecules: Adapting Neural Machine Translation to Predict IUPAC Names from a Chemical Identifier

38 results in Keywords: transformer