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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

767

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Theoretical and Computational Chemistry

Working Paper

Automated Extraction of Chemical Synthesis Actions from Experimental Procedures

Alain C. Vaucher, Federico Zipoli, Joppe Geluykens, Vishnu H Nair, Philippe Schwaller, Teodoro Laino

Version 2 posted 10 April 2020

1,771

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Theoretical and Computational Chemistry

Working Paper

Quantum Chemical Data Generation as Fill-In for Reliability Enhancement of Machine-Learning Reaction and Retrosynthesis Planning

Alessandra Toniato, Jan Unsleber, Alain Vaucher, Thomas Weymuth, Daniel Probst, Teodoro Laino, Markus Reiher

Version 1 posted 01 November 2022

527

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1

Citations

Theoretical and Computational Chemistry

Working Paper

Standardizing chemical compounds with language models

Miruna T. Cretu, Alessandra Toniato, Amol Thakkar, Amin Debabeche, Teodoro Laino, Alain C. Vaucher

Version 2 posted 10 March 2023

902

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1

Citations

Theoretical and Computational Chemistry

Working Paper

A Sequence-to-Sequence Transformer Model for Disconnection Aware Retrosynthesis

Andrea Byekwaso, Alain C. Vaucher, Philippe Schwaller, Alessandra Toniato, Teodoro Laino

Version 1 posted 08 December 2021

421

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1

Citations

Organic Chemistry

Working Paper

Data-driven Reaction Template Fingerprints

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

Version 1 posted 22 November 2022

406

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1

Citations

Theoretical and Computational Chemistry

Working Paper

Data augmentation strategies to improve reaction yield predictions and estimate uncertainty

Philippe Schwaller, Alain C. Vaucher, Teodoro Laino, Jean-Louis Reymond

Version 1 posted 26 November 2020

1,863

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10

Citations

Theoretical and Computational Chemistry

Working Paper

Completion of Partial Reaction Equations

Alain C. Vaucher, Philippe Schwaller, Teodoro Laino

Version 1 posted 24 November 2020

616

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1

Citations

Analytical Chemistry

Working Paper

Leveraging Infrared Spectroscopy for Automated Structure Elucidation

Marvin Alberts, Teodoro Laino, Alain C. Vaucher

Version 1 posted 15 May 2023

1,594

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1

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Analytical Chemistry

Working Paper

Learning the Language of NMR: Structure Elucidation from NMR spectra using Transformer Models

Marvin Alberts, Federico Zipoli, Alain C. Vaucher

Version 1 posted 14 August 2023

1,104

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1

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13 results in Alain Vaucher in Authors: Alain Vaucher

Unbiasing Retrosynthesis Language Models with Disconnection Prompts

Automated Extraction of Chemical Synthesis Actions from Experimental Procedures

Quantum Chemical Data Generation as Fill-In for Reliability Enhancement of Machine-Learning Reaction and Retrosynthesis Planning

Standardizing chemical compounds with language models

A Sequence-to-Sequence Transformer Model for Disconnection Aware Retrosynthesis

Data-driven Reaction Template Fingerprints

Data augmentation strategies to improve reaction yield predictions and estimate uncertainty

Completion of Partial Reaction Equations

Leveraging Infrared Spectroscopy for Automated Structure Elucidation

Learning the Language of NMR: Structure Elucidation from NMR spectra using Transformer Models

13 results in Authors: Alain Vaucher