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Theoretical and Computational Chemistry

Working Paper

‘Ring Breaker’: Neural Network Driven Synthesis Prediction of the Ring System Chemical Space

Amol Thakkar, Nidhal Selmi, Jean-Louis Reymond, Ola Engkvist, Esben Jannik Bjerrum

Version 3 posted 21 April 2020

1,952

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Theoretical and Computational Chemistry

Working Paper

AiZynthFinder: A Fast Robust and Flexible Open-Source Software for Retrosynthetic Planning

Samuel Genheden, Amol Thakkar, Veronika Chadimova, Jean-Louis Reymond, Ola Engkvist, Esben Jannik Bjerrum

Version 1 posted 15 June 2020

2,840

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Theoretical and Computational Chemistry

Working Paper

Datasets and Their Influence on the Development of Computer Assisted Synthesis Planning Tools in the Pharmaceutical Domain

Amol Thakkar, Thierry Kogej, Jean-Louis Reymond, Ola Engkvist, Esben Jannik Bjerrum

Version 1 posted 27 September 2019

1,275

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Theoretical and Computational Chemistry

Working Paper

Retrosynthetic Accessibility Score (RAscore) - Rapid Machine Learned Synthesizability Classification from AI Driven Retrosynthetic Planning

Amol Thakkar, Veronika Chadimova, Esben Jannik Bjerrum, Ola Engkvist, Jean-Louis Reymond

Version 1 posted 30 September 2020

908

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2

Citations

Theoretical and Computational Chemistry

Working Paper

Levenshtein Augmentation Improves Performance of SMILES Based Deep-Learning Synthesis Prediction

Dean Sumner, Jiazhen He, Amol Thakkar, Ola Engkvist, Esben Jannik Bjerrum

Version 2 posted 06 July 2020

1,121

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2

Citations

Theoretical and Computational Chemistry

Working Paper

Artificial Applicability Labels for Improving Policies in Retrosynthesis Prediction

Esben Jannik Bjerrum, Amol Thakkar, Ola Engkvist

Version 1 posted 11 May 2020

635

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1

Citations

Theoretical and Computational Chemistry

Working Paper

rxnutils – A Cheminformatics Python Library for Manipulating Chemical Reaction Data

Christos Kannas, Amol Thakkar, Esben Bjerrum, Samuel Genheden

Version 2 posted 19 August 2022

1,908

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4

Citations

Theoretical and Computational Chemistry

Working Paper

Neural Template Extraction - Learning the Language of SMIRKS

Amol Thakkar, Teodoro Laino

Version 1 posted 23 May 2024

361

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Organic Chemistry

Working Paper

Data-driven Reaction Template Fingerprints

Anubhab Chakraborty, Amol Thakkar, Alain C. Vaucher, Teodoro Laino

Version 1 posted 22 November 2022

512

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1

Citations

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

865

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3

Citations

Refine Search

11 results in Amol Thakkar in Authors: Amol Thakkar

‘Ring Breaker’: Neural Network Driven Synthesis Prediction of the Ring System Chemical Space

AiZynthFinder: A Fast Robust and Flexible Open-Source Software for Retrosynthetic Planning

Datasets and Their Influence on the Development of Computer Assisted Synthesis Planning Tools in the Pharmaceutical Domain

Retrosynthetic Accessibility Score (RAscore) - Rapid Machine Learned Synthesizability Classification from AI Driven Retrosynthetic Planning

Levenshtein Augmentation Improves Performance of SMILES Based Deep-Learning Synthesis Prediction

Artificial Applicability Labels for Improving Policies in Retrosynthesis Prediction

rxnutils – A Cheminformatics Python Library for Manipulating Chemical Reaction Data

Neural Template Extraction - Learning the Language of SMIRKS

Data-driven Reaction Template Fingerprints

Unbiasing Retrosynthesis Language Models with Disconnection Prompts

11 results in Authors: Amol Thakkar