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chemical reactions

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32 results in Keywords: chemical reactions

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

786

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Citations

Chemistry

Working Paper

Completion of Partial Reaction Equations

Alain C. Vaucher, Philippe Schwaller, Teodoro Laino

Version 1 posted 24 November 2020

596

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Citations

Chemistry

Working Paper

Quantitative Interpretation Explains Machine Learning Models for Chemical Reaction Prediction and Uncovers Bias

David Peter Kovacs, William McCorkindale, Alpha Lee

Version 1 posted 08 October 2020

438

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Chemistry

Working Paper

Molecular Transformer – A Model for Uncertainty-Calibrated Chemical Reaction Prediction

Philippe Schwaller, Teodoro Laino, Theophile Gaudin, Peter Bolgar, Costas Bekas, Alpha A. Lee

Version 2 posted 30 May 2019

3,188

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Citations

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

393

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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

Downloads

Chemistry

Working Paper

Correlation of binding site properties with chemistries used for generation of ultra-large virtual libraries.

Robert Song, Marc Nicklaus, Nadya Tarasova

Version 1 posted 13 April 2023

177

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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

641

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Citations

Chemistry

Working Paper

Deep Learning of Activation Energies

Colin Grambow, Lagnajit Pattanaik, William H. Green

Version 1 posted 14 February 2020

602

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Chemistry

Working Paper

Ab Initio Molecular Dynamics Investigations of the Speciation and Reactivity of Deep Eutectic Electrolytes in Aluminum Batteries

David Carrasco-Busturia, Steen Lysgaard, Piotr Jankowski, Tejs Vegge, Arghya Bhowmik, Juan Maria García Lastra

Version 2 posted 08 March 2021

449

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32 results in chemical reactions in Keywords: chemical reactions

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

Completion of Partial Reaction Equations

Quantitative Interpretation Explains Machine Learning Models for Chemical Reaction Prediction and Uncovers Bias

Molecular Transformer – A Model for Uncertainty-Calibrated Chemical Reaction Prediction

Expanding the chemical space using a Chemical Reaction Knowledge Graph

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

Correlation of binding site properties with chemistries used for generation of ultra-large virtual libraries.

Inferring Experimental Procedures from Text-Based Representations of Chemical Reactions

Deep Learning of Activation Energies

Ab Initio Molecular Dynamics Investigations of the Speciation and Reactivity of Deep Eutectic Electrolytes in Aluminum Batteries

32 results in Keywords: chemical reactions