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Physical Chemistry

Working Paper

Neural Network Sampling of the Free Energy Landscape for Nitrogen Dissociation on Ruthenium

Elizabeth Lee, Thomas Ludwig, Boyuan Yu, Aayush Singh, François Gygi, Jens Kehlet Nørskov, Juan de Pablo

Version 3 posted 04 March 2021

1,416

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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

5,378

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Theoretical and Computational Chemistry

Working Paper

Reactants, Products, and Transition States of Elementary Chemical Reactions Based on Quantum Chemistry

Colin Grambow, Lagnajit Pattanaik, William H. Green

Version 2 posted 01 April 2020

1,352

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1

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Energy

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

528

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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

663

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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

1,061

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1

Citations

Theoretical and Computational 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

3,390

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1

Citations

Physical Chemistry

Working Paper

Acceleration vs Accuracy: Influence of Basis Set Quality on the Mechanism and Dynamics Predicted by Ab Initio Molecular Dynamics

Sharma Yamijala, Zulfikhar A. Ali, Bryan Wong

Version 1 posted 17 September 2019

783

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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

3,600

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9

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Theoretical and Computational 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

233

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34 results in Chemical Reactions in Keywords: Chemical Reactions

Neural Network Sampling of the Free Energy Landscape for Nitrogen Dissociation on Ruthenium

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

Reactants, Products, and Transition States of Elementary Chemical Reactions Based on Quantum Chemistry

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

Deep Learning of Activation Energies

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

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

Acceleration vs Accuracy: Influence of Basis Set Quality on the Mechanism and Dynamics Predicted by Ab Initio Molecular Dynamics

Unsupervised Attention-Guided Atom-Mapping

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

34 results in Keywords: Chemical Reactions