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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

936

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1

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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

5,656

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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

804

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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

988

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Theoretical and Computational Chemistry

Working Paper

Unsupervised Attention-Guided Atom-Mapping

Philippe Schwaller, Benjamin Hoover, Jean-Louis Reymond, Hendrik Strobelt, Teodoro Laino

Version 1 posted 14 May 2020

3,705

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9

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

4,588

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2

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

739

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2

Citations

Theoretical and Computational Chemistry

Working Paper

Predicting Retrosynthetic Pathways Using a Combined Linguistic Model and Hyper-Graph Exploration Strategy

Philippe Schwaller, Riccardo Petraglia, Valerio Zullo, Vishnu H Nair, Rico Andreas Haeuselmann, Riccardo Pisoni, Costas Bekas, Anna Iuliano, Teodoro Laino

Version 1 posted 21 October 2019

1,105

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1

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Theoretical and Computational Chemistry

Working Paper

Unassisted Noise-Reduction of Chemical Reactions Data Sets

Alessandra Toniato, Philippe Schwaller, Antonio Cardinale, Joppe Geluykens, Teodoro Laino

Version 2 posted 02 February 2021

1,901

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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

2,400

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12

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Refine Search

27 results in Teodoro Laino in Authors: Teodoro Laino

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

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

Inferring Experimental Procedures from Text-Based Representations of Chemical Reactions

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

Unsupervised Attention-Guided Atom-Mapping

Prediction of Chemical Reaction Yields using Deep Learning

Completion of Partial Reaction Equations

Predicting Retrosynthetic Pathways Using a Combined Linguistic Model and Hyper-Graph Exploration Strategy

Unassisted Noise-Reduction of Chemical Reactions Data Sets

Data augmentation strategies to improve reaction yield predictions and estimate uncertainty

27 results in Authors: Teodoro Laino