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11 results in Authors: Alain C. Vaucher

Organic Chemistry

Working Paper

Data-driven Reaction Template Fingerprints

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

Version 1 posted 22 November 2022

407

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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

623

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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

1,890

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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

4,895

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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

1,773

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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

696

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Citations

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

2,790

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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

423

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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

1,155

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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

1,636

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

Data-driven Reaction Template Fingerprints

Completion of Partial Reaction Equations

Data augmentation strategies to improve reaction yield predictions and estimate uncertainty

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

Automated Extraction of Chemical Synthesis Actions from Experimental Procedures

Inferring Experimental Procedures from Text-Based Representations of Chemical Reactions

Prediction of Chemical Reaction Yields using Deep Learning

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

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

Leveraging Infrared Spectroscopy for Automated Structure Elucidation

11 results in Authors: Alain C. Vaucher