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Theoretical and Computational Chemistry

Working Paper

Predicting the price of molecules using their predicted synthetic pathways

Massina Abderrahmane, Hamza Tajmouati, Vinicius Barros Ribeiro da Silva, Quentin Perron

Version 1 posted 07 February 2024

553

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Theoretical and Computational Chemistry

Working Paper

Data-driven approaches for identifying hyperparameters in multi-step retrosynthesis

Annie Westerlund, Bente Barge, Lewis Mervin, Samuel Genheden

Version 1 posted 29 May 2023

264

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Theoretical and Computational Chemistry

Working Paper

Transfer learning for Heterocycle Synthesis Prediction

Ewa Wieczorek, Joshua W. Sin, Matthew T. O. Holland, Liam Wilbraham, Victor S. Perez, Anthony Bradley, Dominik Miketa, Paul E. Brennan, Fernanda Duarte

Version 1 posted 06 May 2024

514

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Theoretical and Computational Chemistry

Working Paper

Site-Specific Template Generative Approach for Retrosynthetic Planning

Yu Shee, Haote Li, Pengpeng Zhang, Andrea Nikolic, Sanil Sreekumar, Frédéric Buono, Jinhua Song, Timothy Newhouse, Victor Batista

Version 1 posted 25 April 2024

484

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Theoretical and Computational Chemistry

Working Paper

MULTI-OBJECTIVE SYNTHESIS PLANNING BY MEANS OF MONTE CARLO TREE SEARCH

Helen Lai, Christos Kannas, Alan Kai Hassen, Emma Rydholm, Annie Westerlund, Djork-Arné Clevert, Mike Preuss, Samuel Genheden

Version 2 posted 08 October 2024

254

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Theoretical and Computational Chemistry

Working Paper

Investigations into the efficiency of computer-aided synthesis planning

Peter B.R. Hartog, Annie M. Westerlund, Igor V. Tetko, Samuel Genheden

Version 1 posted 14 October 2024

131

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Chemical Engineering and Industrial Chemistry

Working Paper

NeuralTPL: a deep learning approach for efficient reaction space exploration

Yue Wan, Xin Li, Xiaorui Wang, Xiaojun Yao, Benben Liao, Cheng-Yu Hsieh, Shengyu Zhang

Version 1 posted 08 December 2021

415

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1

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Theoretical and Computational Chemistry

Working Paper

Adapting Language Models for Retrosynthesis Prediction

Phuong Nguyen-Van, Long Nguyen Thanh, Ha Hoang Manh, Ha Anh Pham Thi, Thanh Le Nguyen, Viet Anh Nguyen

Version 1 posted 09 July 2024

266

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Theoretical and Computational Chemistry

Working Paper

Constrained synthesis planning with disconnection-aware transformer and multi-objective search

Annie M. Westerlund, Lakshidaa Saigiridharan, Samuel Genheden

Version 1 posted 24 May 2024

360

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Theoretical and Computational Chemistry

Working Paper

Do Chemformers dream of organic matter? Evaluating a transformer model for multi-step retrosynthesis

Annie M. Westerlund, Siva Manohar Koki, Supriya Kancharla, Alessandro Tibo, Lakshidaa Saigiridharan, Rocío Mercado, Samuel Genheden

Version 1 posted 21 September 2023

853

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1

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Refine Search

40 results in retrosynthesis in Keywords: retrosynthesis

Predicting the price of molecules using their predicted synthetic pathways

Data-driven approaches for identifying hyperparameters in multi-step retrosynthesis

Transfer learning for Heterocycle Synthesis Prediction

Site-Specific Template Generative Approach for Retrosynthetic Planning

MULTI-OBJECTIVE SYNTHESIS PLANNING BY MEANS OF MONTE CARLO TREE SEARCH

Investigations into the efficiency of computer-aided synthesis planning

NeuralTPL: a deep learning approach for efficient reaction space exploration

Adapting Language Models for Retrosynthesis Prediction

Constrained synthesis planning with disconnection-aware transformer and multi-objective search

Do Chemformers dream of organic matter? Evaluating a transformer model for multi-step retrosynthesis

40 results in Keywords: retrosynthesis