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11 results in Authors: Alain C. Vaucher

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

476

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Analytical Chemistry

Working Paper

Leveraging Infrared Spectroscopy for Automated Structure Elucidation

Marvin Alberts, Teodoro Laino, Alain C. Vaucher

Version 1 posted 15 May 2023

2,425

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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

3,293

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Theoretical and Computational Chemistry

Working Paper

Inferring Experimental Procedures from Text-Based Representations of Chemical Reactions

Alain C. Vaucher, Philippe Schwaller, Joppe Geluykens, Vishnu H Nair, Anna Iuliano, Teodoro Laino

Version 1 posted 21 October 2020

803

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Theoretical and Computational Chemistry

Working Paper

Mapping the Space of Chemical Reactions using Attention-Based Neural Networks

Philippe Schwaller, Daniel Probst, Alain C. Vaucher, Vishnu H Nair, David Kreutter, Teodoro Laino, Jean-Louis Reymond

Version 4 posted 11 December 2020

5,654

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Theoretical and Computational Chemistry

Working Paper

Completion of Partial Reaction Equations

Alain C. Vaucher, Philippe Schwaller, Teodoro Laino

Version 1 posted 24 November 2020

738

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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

1,090

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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

1,879

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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

2,397

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Theoretical and Computational Chemistry

Working Paper

Prediction of Chemical Reaction Yields using Deep Learning

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

Version 2 posted 12 October 2020

4,587

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11 results in Alain C. Vaucher in Authors: Alain C. Vaucher

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

Leveraging Infrared Spectroscopy for Automated Structure Elucidation

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

Inferring Experimental Procedures from Text-Based Representations of Chemical Reactions

Mapping the Space of Chemical Reactions using Attention-Based Neural Networks

Completion of Partial Reaction Equations

Standardizing chemical compounds with language models

Automated Extraction of Chemical Synthesis Actions from Experimental Procedures

Data augmentation strategies to improve reaction yield predictions and estimate uncertainty

Prediction of Chemical Reaction Yields using Deep Learning

11 results in Authors: Alain C. Vaucher