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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

716

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1

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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

3,977

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2

Citations

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

1,787

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Theoretical and Computational Chemistry

Working Paper

Carbohydrate Transformer: Predicting Regio- and Stereoselective Reactions Using Transfer Learning

Giorgio Pesciullesi, Philippe Schwaller, Teodoro Laino, Jean-Louis Reymond

Version 1 posted 05 March 2020

827

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1

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Energy

Working Paper

Doping in Garnet-Type Electrolytes: Kinetic and Thermodynamic Effects from Molecular Dynamics Simulations

Matthieu Mottet, Aris Marcolongo, Ivano Tavernelli, Teodoro Laino

Version 1 posted 25 January 2019

943

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Theoretical and Computational Chemistry

Working Paper

Molecular Transformer-aided Biocatalysed Synthesis Planning

Daniel Probst, Matteo Manica, Yves Gaëtan Nana Teukam, Alessandro Castrogiovanni, Federico Paratore, Teodoro Laino

Version 1 posted 24 May 2021

939

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4

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

426

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1

Citations

Theoretical and Computational Chemistry

Working Paper

Growing strings in a chemical reaction space for searching retrosynthesis pathways

Federico Zipoli, Carlo Baldassari, Matteo Manica, Jannis Born, Teodoro Laino

Version 1 posted 17 August 2023

236

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Theoretical and Computational Chemistry

Working Paper

Neural Template Extraction - Learning the Language of SMIRKS

Amol Thakkar, Teodoro Laino

Version 1 posted 23 May 2024

119

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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

926

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1

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Refine Search

24 results in Teodoro Laino in Authors: Teodoro Laino

Inferring Experimental Procedures from Text-Based Representations of Chemical Reactions

Prediction of Chemical Reaction Yields using Deep Learning

Automated Extraction of Chemical Synthesis Actions from Experimental Procedures

Carbohydrate Transformer: Predicting Regio- and Stereoselective Reactions Using Transfer Learning

Doping in Garnet-Type Electrolytes: Kinetic and Thermodynamic Effects from Molecular Dynamics Simulations

Molecular Transformer-aided Biocatalysed Synthesis Planning

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

Growing strings in a chemical reaction space for searching retrosynthesis pathways

Neural Template Extraction - Learning the Language of SMIRKS

Standardizing chemical compounds with language models

24 results in Authors: Teodoro Laino