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Theoretical and Computational Chemistry

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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

487

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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

5,249

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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

759

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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

884

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3

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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

999

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2

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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

1,285

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Theoretical and Computational Chemistry

Working Paper

TransPTM: a Transformer-Based Model for Non-Histone Acetylation Site Prediction

Lingkuan Meng, Xingjian Chen, Ke Cheng, Nanjun Chen, Zetian Zheng, Fuzhou Wang, Hongyan Sun, Ka-Chun Wong

Version 1 posted 04 October 2023

309

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1

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Theoretical and Computational Chemistry

Working Paper

High-accuracy chemical structure restoration from molecular descriptors and its application to chemical design

Chiaki Nakamori, Tore Eriksson

Version 1 posted 24 August 2023

126

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Materials Chemistry

Working Paper

PMTransformer: Universal Transfer Learning and Cross-material Few-shot Learning in Porous Materials

Hyunsoo Park, Yeonghun Kang, Jihan Kim

Version 1 posted 27 April 2023

913

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1

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Theoretical and Computational Chemistry

Working Paper

Image2SMILES: Transformer-based Molecular Optical Recognition Engine

Ivan Khokhlov, Lev Krasnov, Maxim Fedorov, Sergey Sosnin

Version 1 posted 18 May 2021

1,026

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2

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Refine Search

38 results in transformer in Keywords: transformer

Transformer: Linking Atom Mapping and Neural Machine Translation

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

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

Transformer Neural Network for Structure Constrained Molecular Optimization

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

Giving Attention to Generative VAE Models for De Novo Molecular Design

TransPTM: a Transformer-Based Model for Non-Histone Acetylation Site Prediction

High-accuracy chemical structure restoration from molecular descriptors and its application to chemical design

PMTransformer: Universal Transfer Learning and Cross-material Few-shot Learning in Porous Materials

Image2SMILES: Transformer-based Molecular Optical Recognition Engine

38 results in Keywords: transformer