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Chemistry

Working Paper

A Transformer Model for Retrosynthesis

Pavel Karpov, Guillaume Godin, Igor Tetko

Version 1 posted 02 May 2019

1,461

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3

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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

1,221

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1

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Chemistry

Working Paper

Image2SMILES: Transformer-based Molecular Optical Recognition Engine

Ivan Khokhlov, Lev Krasnov, Maxim Fedorov, Sergey Sosnin

Version 1 posted 18 May 2021

1,360

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2

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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

1,387

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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

1,147

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Chemistry

Working Paper

A Multi-modal Pre-training Transformer for Universal Transfer Learning in Metal-Organic Frameworks

Yeonghun Kang, Hyunsoo Park, Berend Smit, Jihan Kim

Version 2 posted 18 January 2023

4,437

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Chemistry

Working Paper

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

922

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Chemistry

Working Paper

Conditional 𝛽-VAE for De Novo Molecular Generation

Ryan Richards, Austen Groener

Version 1 posted 02 May 2022

1,712

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8

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Chemistry

Review

Exhaustive local chemical space exploration using a transformer model

Alessandro Tibo, Jiazhen He, Jon Paul Janet, Eva Nittinger, Ola Engkvist

Version 2 posted 22 May 2024

2,230

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2

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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

297

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Refine Search

48 results in Transformer in Keywords: Transformer

A Transformer Model for Retrosynthesis

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

Image2SMILES: Transformer-based Molecular Optical Recognition Engine

Predicting Binding from Screening Assays with Transformer Network Embeddings

Predicting Retrosynthetic Reaction using Self-Corrected Transformer Neural Networks

A Multi-modal Pre-training Transformer for Universal Transfer Learning in Metal-Organic Frameworks

Transformer Neural Network-Based Molecular Optimization Using General Transformations

Conditional 𝛽-VAE for De Novo Molecular Generation

Exhaustive local chemical space exploration using a transformer model

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

48 results in Keywords: Transformer