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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

214

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Chemical Engineering and Industrial Chemistry

Working Paper

Bayesian Optimization of Computer-Proposed Multistep Synthetic Routes on an Automated Robotic Flow Platform

Anirudh M. K. Nambiar, Christopher P. Breen, Travis Hart, Timothy Kulesza, Timothy F. Jamison, Klavs F. Jensen

Version 1 posted 24 February 2022

629

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Organic Chemistry

Working Paper

Reaction impurity prediction using a data mining approach

Adarsh Arun, Zhen Guo, Simon Sung, Alexei Lapkin

Version 1 posted 06 July 2022

516

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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

376

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1

Citations

Theoretical and Computational Chemistry

Working Paper

AI-Driven Synthetic Route Design with Retrosynthesis Knowledge

Shoichi Ishida, Kei Terayama, Ryosuke Kojima, Kiyosei Takasu, Yasushi Okuno

Version 1 posted 18 December 2020

902

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1

Citations

Theoretical and Computational Chemistry

Working Paper

LinChemIn: SynGraph. A data model and a toolkit to analyze and compare synthetic routes

Marta Pasquini, Marco Stenta

Version 1 posted 18 November 2022

631

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Organic Chemistry

Working Paper

Multistep retrosynthesis combining a disconnection aware triple transformer loop with a route penalty score guided tree search

David Kreutter, Jean-Louis Reymond

Version 2 posted 29 March 2023

687

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1

Citations

Theoretical and Computational Chemistry

Working Paper

Chemoenzymatic Multistep Retrosynthesis with Transformer Loops

David Kreutter, Jean-Louis Reymond

Version 1 posted 12 April 2024

349

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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

278

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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

595

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12 results in Computer-Aided Synthesis Planning in Keywords: Computer-Aided Synthesis Planning

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

Bayesian Optimization of Computer-Proposed Multistep Synthetic Routes on an Automated Robotic Flow Platform

Reaction impurity prediction using a data mining approach

NeuralTPL: a deep learning approach for efficient reaction space exploration

AI-Driven Synthetic Route Design with Retrosynthesis Knowledge

LinChemIn: SynGraph. A data model and a toolkit to analyze and compare synthetic routes

Multistep retrosynthesis combining a disconnection aware triple transformer loop with a route penalty score guided tree search

Chemoenzymatic Multistep Retrosynthesis with Transformer Loops

Finding relevant retrosynthetic disconnections for stereocontrolled reactions

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

12 results in Keywords: Computer-Aided Synthesis Planning