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Physical Chemistry

Working Paper

Mixing time of homogeneous/heterogeneous solutions in a micro-mixer with free impinging jets

Tomoyuki Endo, Ryuji Itakura

Version 1 posted 22 September 2023

121

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Theoretical and Computational Chemistry

Working Paper

Expanding the chemical space using a Chemical Reaction Knowledge Graph

Emma Rydholm, Tomas Bastys, Emma Svensson, Christos Kannas, Ola Engkvist, Thierry Kogej

Version 1 posted 25 August 2023

592

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Theoretical and Computational Chemistry

Working Paper

Revisiting textbook azide-clock reactions: A “propeller-crawling” mechanism explains differences in rates

Anthony Bogetti, Matthew Zwier, Lillian Chong

Version 5 posted 24 April 2024

351

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Catalysis

Working Paper

Machine learning-based prediction of activation energies for chemical reactions on metal surfaces

Daniel J. Hutton, Kari E. Cordes, Carine Michel, Florian Göltl

Version 2 posted 27 July 2023

580

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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

3,558

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9

Citations

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

752

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1

Citations

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

880

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1

Citations

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

5,249

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Theoretical and Computational Chemistry

Working Paper

Deep Learning of Activation Energies

Colin Grambow, Lagnajit Pattanaik, William H. Green

Version 1 posted 14 February 2020

651

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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

667

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2

Citations

Refine Search

34 results in Chemical reactions in Keywords: Chemical reactions

Mixing time of homogeneous/heterogeneous solutions in a micro-mixer with free impinging jets

Expanding the chemical space using a Chemical Reaction Knowledge Graph

Revisiting textbook azide-clock reactions: A “propeller-crawling” mechanism explains differences in rates

Machine learning-based prediction of activation energies for chemical reactions on metal surfaces

Unsupervised Attention-Guided Atom-Mapping

Inferring Experimental Procedures from Text-Based Representations of Chemical Reactions

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

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

Deep Learning of Activation Energies

Completion of Partial Reaction Equations

34 results in Keywords: Chemical reactions