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Theoretical and Computational Chemistry

Working Paper

Inferring Experimental Procedures from Text-Based Representations of Chemical Reactions

Alain C. Vaucher, Philippe Schwaller, Joppe Geluykens, Vishnu H Nair, Anna Iuliano, Teodoro Laino

Version 1 posted 21 October 2020

752

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1

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Theoretical and Computational Chemistry

Working Paper

Levenshtein Augmentation Improves Performance of SMILES Based Deep-Learning Synthesis Prediction

Dean Sumner, Jiazhen He, Amol Thakkar, Ola Engkvist, Esben Jannik Bjerrum

Version 2 posted 06 July 2020

1,016

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2

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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

SMILES Pair Encoding: A Data-Driven Substructure Tokenization Algorithm for Deep Learning

Xinhao Li, Denis Fourches

Version 1 posted 21 May 2020

1,741

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Theoretical and Computational Chemistry

Working Paper

Transformer-CNN: Fast and Reliable Tool for QSAR

Pavel Karpov, Guillaume Godin, Igor Tetko

Version 1 posted 21 October 2019

900

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1

Citations

Theoretical and Computational Chemistry

Working Paper

Carbohydrate Transformer: Predicting Regio- and Stereoselective Reactions Using Transfer Learning

Giorgio Pesciullesi, Philippe Schwaller, Teodoro Laino, Jean-Louis Reymond

Version 1 posted 05 March 2020

880

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1

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Theoretical and Computational Chemistry

Working Paper

Quantitative Interpretation Explains Machine Learning Models for Chemical Reaction Prediction and Uncovers Bias

David Peter Kovacs, William McCorkindale, Alpha Lee

Version 1 posted 08 October 2020

519

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Theoretical and Computational Chemistry

Working Paper

TS-tools: Rapid and Automated Localization of Transition States based on a Textual Reaction SMILES Input

Thijs Stuyver

Version 2 posted 09 April 2024

971

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Theoretical and Computational Chemistry

Working Paper

Human-Readable SMILES: Translating Cheminformatics to Chemistry

Diego Garay-Ruiz, Carles Bo, Diego Garay Ruiz

Version 1 posted 19 March 2021

1,211

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1

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Polymer Science

Working Paper

Is BigSMILES the Friend of Polymer Machine Learning?

Haoke Qiu, Zhao-Yan Sun

Version 4 posted 22 October 2024

517

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31 results in SMILES in Keywords: SMILES

Inferring Experimental Procedures from Text-Based Representations of Chemical Reactions

Levenshtein Augmentation Improves Performance of SMILES Based Deep-Learning Synthesis Prediction

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

SMILES Pair Encoding: A Data-Driven Substructure Tokenization Algorithm for Deep Learning

Transformer-CNN: Fast and Reliable Tool for QSAR

Carbohydrate Transformer: Predicting Regio- and Stereoselective Reactions Using Transfer Learning

Quantitative Interpretation Explains Machine Learning Models for Chemical Reaction Prediction and Uncovers Bias

TS-tools: Rapid and Automated Localization of Transition States based on a Textual Reaction SMILES Input

Human-Readable SMILES: Translating Cheminformatics to Chemistry

Is BigSMILES the Friend of Polymer Machine Learning?

31 results in Keywords: SMILES