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Analytical Chemistry

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Organic Chemistry

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Theoretical and Computational Chemistry

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Over 3 years

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Keywords

SMILES string representation

Authors

5 results in Keywords: SMILES string representation

Theoretical and Computational Chemistry

GEN: Highly Efficient SMILES Explorer Using Autodidactic Generative Examination Networks

Ruud van Deursen, Peter Ertl, Igor Tetko, Guillaume Godin

Version 1 posted 12 September 2019

557

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1

Citations

Analytical Chemistry

Randomized SMILES Strings Improve the Quality of Molecular Generative Models

Josep Arús-Pous, Simon Viet Johansson, Oleksii Prykhodko, Esben Jannik Bjerrum, Christian Tyrchan, Jean-Louis Reymond, Hongming Chen, Ola Engkvist

Version 2 posted 30 July 2019

1,910

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1

Citations

Theoretical and Computational Chemistry

Molecular Transformer – A Model for Uncertainty-Calibrated Chemical Reaction Prediction

Philippe Schwaller, Teodoro Laino, Theophile Gaudin, Peter Bolgar, Costas Bekas, Alpha A. Lee

Version 2 posted 30 May 2019

3,350

Downloads

1

Citations

Theoretical and Computational Chemistry

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

5,192

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Organic Chemistry

Self-supervised molecular pretraining strategy for low-resource reaction prediction scenarios

Chengyun Zhang, Xiang Cai, Haoran Qiao, Yun Zhang, Yejian Wu, Xinqiao Wang, Haiying Xie, Feng Luo, Hongliang Duan

Version 2 posted 27 July 2021

692

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