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Theoretical and Computational Chemistry

Working Paper

Machine Learned Prediction of Reaction Template Applicability for Data-Driven Retrosynthetic Predictions of Energetic Materials

Michael Fortunato, Connor W. Coley, Brian Barnes, Klavs F. Jensen

Version 1 posted 31 March 2020

779

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1

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Organic Chemistry

Working Paper

Unbiasing Retrosynthesis Language Models with Disconnection Prompts

Amol Thakkar, Alain Vaucher, Andrea Byekwaso, Philippe Schwaller, Alessandra Toniato, Teodoro Laino

Version 1 posted 20 September 2022

815

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2

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Theoretical and Computational Chemistry

Working Paper

Generate What You Can Make: Achieving in-house synthesizability with readily available resources in de novo drug design

Alan Kai Hassen, Martin Sicho, Yorick J. van Aalst, Mirjam C.W. Huizenga, Darcy N.R. Reynolds, Sohvi Luukkonen, Andrius Bernatavicius, Djork-Arné Clevert, Antonius P.A. Janssen, Gerard J.P. van Westen, Mike Preuss

Version 1 posted 05 March 2024

793

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1

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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

512

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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

322

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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

465

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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

205

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Theoretical and Computational Chemistry

Working Paper

Data augmentation in a triple transformer loop retrosynthesis model

Yves Grandjean, David Kreutter, Jean-Louis Reymond

Version 1 posted 01 August 2024

267

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Theoretical and Computational Chemistry

Working Paper

Finding relevant retrosynthetic disconnections for stereocontrolled reactions

Olaf Wiest, Christoph Bauer, Paul Helquist, Per-Ola Norrby, Samuel Genheden

Version 1 posted 23 January 2024

363

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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

466

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40 results in Retrosynthesis in Keywords: Retrosynthesis

Machine Learned Prediction of Reaction Template Applicability for Data-Driven Retrosynthetic Predictions of Energetic Materials

Unbiasing Retrosynthesis Language Models with Disconnection Prompts

Generate What You Can Make: Achieving in-house synthesizability with readily available resources in de novo drug design

Predicting the price of molecules using their predicted synthetic pathways

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

Site-Specific Template Generative Approach for Retrosynthetic Planning

Adapting Language Models for Retrosynthesis Prediction

Data augmentation in a triple transformer loop retrosynthesis model

Finding relevant retrosynthetic disconnections for stereocontrolled reactions

Transfer learning for Heterocycle Synthesis Prediction

40 results in Keywords: Retrosynthesis