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Theoretical and Computational Chemistry

Working Paper

Chemoenzymatic Multistep Retrosynthesis with Transformer Loops

David Kreutter, Jean-Louis Reymond

Version 2 posted 17 September 2024

542

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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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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

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

890

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1

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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

722

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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

548

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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

2,007

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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

678

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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

937

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1

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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

783

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Refine Search

13 results in Computer-aided synthesis planning in Keywords: Computer-aided synthesis planning

Chemoenzymatic Multistep Retrosynthesis with Transformer Loops

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

NeuralTPL: a deep learning approach for efficient reaction space exploration

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

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

Reaction impurity prediction using a data mining approach

Rational Solid-State Synthesis Routes for Inorganic Materials

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

AI-Driven Synthetic Route Design with Retrosynthesis Knowledge

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

13 results in Keywords: Computer-aided synthesis planning