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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

213

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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

628

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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

368

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1

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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

509

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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

624

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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

232

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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

901

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1

Citations

Theoretical and Computational Chemistry

Working Paper

Rational Solid-State Synthesis Routes for Inorganic Materials

Muratahan Aykol, Joseph H. Montoya, Jens Strabo Hummelshøj

Version 2 posted 28 May 2021

1,759

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Theoretical and Computational Chemistry

Working Paper

AiZynthTrain: robust, reproducible, and extensible pipelines for training synthesis prediction models

Samuel Genheden, Per-Ola Norrby, Ola Engkvist

Version 1 posted 28 November 2022

912

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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

551

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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

NeuralTPL: a deep learning approach for efficient reaction space exploration

Reaction impurity prediction using a data mining approach

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

Finding relevant retrosynthetic disconnections for stereocontrolled reactions

AI-Driven Synthetic Route Design with Retrosynthesis Knowledge

Rational Solid-State Synthesis Routes for Inorganic Materials

AiZynthTrain: robust, reproducible, and extensible pipelines for training synthesis prediction models

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