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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

649

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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

2,787

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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

1,772

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Theoretical and Computational Chemistry

Working Paper

Accelerated Computation of Free Energy Profile at ab Initio Quantum Mechanical/Molecular Mechanics Accuracy via a Semi-Empirical Reference Potential. II. Recalibrating Semi-Empirical Parameters with Force Matching

Xiaoliang Pan, Pengfei Li, Junming Ho, Jingzhi Pu, Ye Mei, Yihan Shao

Version 1 posted 16 July 2019

556

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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

200

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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

422

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1

Citations

Chemical Engineering and Industrial Chemistry

Working Paper

Global Reactivity Models are Impactful in Industrial Synthesis Applications

Paulo Neves, Kelly McClure, Jonas Verhoeven, Natalia Dyubankova, Ramil Nugmanov, Andrey Gedich, Sairam Menon, zhicai Shi, Jörg Wegner

Version 2 posted 27 October 2022

1,202

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Theoretical and Computational Chemistry

Working Paper

Visualization of Electron Density Changes Along Chemical Reaction Pathways

Chance Lander, Vardhan Satalkar, Junjie Yang, Xiaoliang Pan, Zheng Pei, Aayushi Chatterji, Chungen Liu, Kenneth Nicholas, Robert Cichewicz, Zhibo Yang, Yihan Shao

Version 1 posted 10 May 2022

274

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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

616

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1

Citations

Theoretical and Computational 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

468

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Refine Search

33 results in Chemical Reactions in Keywords: Chemical Reactions

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

Prediction of Chemical Reaction Yields using Deep Learning

Automated Extraction of Chemical Synthesis Actions from Experimental Procedures

Accelerated Computation of Free Energy Profile at ab Initio Quantum Mechanical/Molecular Mechanics Accuracy via a Semi-Empirical Reference Potential. II. Recalibrating Semi-Empirical Parameters with Force Matching

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

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

Global Reactivity Models are Impactful in Industrial Synthesis Applications

Visualization of Electron Density Changes Along Chemical Reaction Pathways

Completion of Partial Reaction Equations

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

33 results in Keywords: Chemical Reactions