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Theoretical and Computational Chemistry

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Machine learning for transition state geometry prediction

Isaac W. Beaglehole, Miles J. Pemberton, Elliot H. E. Farrar, Matthew N. Grayson

Version 2 posted 26 December 2024

219

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Theoretical and Computational Chemistry

Working Paper

Virtual-Ligand-Assisted Screening Strategy to Discover Enabling Ligands for Transition Metal Catalysis

Wataru Matsuoka, Yu Harabuchi, Satoshi Maeda

Version 1 posted 11 January 2022

487

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Catalysis

Working Paper

An Automated Pynta-based Curriculum for ML-Accelerated Calculation of Transition States

Trevor Price, Saurabh Sivakumar, Matthew S. Johnson, Judit Zádor, Ambarish Kulkarni

Version 1 posted 25 November 2024

131

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Organic Chemistry

Working Paper

Experimentally Delineating the Catalytic Effect of a Single Water Molecule in the Photochemical Rearrangement of the Phenylperoxy Radical to the Oxepin-2(5H)-one-5-yl Radical

Artur Mardyukov, Federico Hernandez, Lijuan Song, Rachel Crespo-Otero, Peter Richard Schreiner

Version 1 posted 12 March 2024

223

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Theoretical and Computational Chemistry

Working Paper

Exploring Transition States of Protein Conformational Changes via Out-of-Distribution Detection in the Hyperspherical Latent Space

Bojun Liu, Jordan G. Boysen, Ilona Christy Unarta, Xuefeng Du, Yixuan Li, Xuhui Huang

Version 1 posted 23 January 2024

940

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Theoretical and Computational Chemistry

Working Paper

A Correlated Flat-bottom Elastic Network Model for Improved Bond Rearrangement in Reaction Paths

Shin-ichi Koda, Shinji Saito

Version 2 posted 23 July 2024

145

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Organic Chemistry

Working Paper

Surprising new dynamics phenomena in Diels–Alder reaction of C60 uncovered with AI

Yi-Fan Hou, Quanhao Zhang, Pavlo O. Dral

Version 3 posted 20 June 2024

464

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Theoretical and Computational Chemistry

Working Paper

Automatic discovery of chemical reactions using imposed activation

Cyrille Lavigne, Gabriel dos Passos Gomes, Robert Pollice, Alan Aspuru-Guzik

Version 2 posted 17 November 2020

2,114

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3

Citations

Polymer Science

Working Paper

Mechanism Dictates Mechanics: A Molecular Substituent Effect in the Macroscopic Fracture of a Covalent Polymer Network

Shu Wang, Haley Beech, Brandon Bowser, Tatiana Kouznetsova, Bradley Olsen, Michael Rubinstein, Stephen Craig

Version 1 posted 11 January 2021

462

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Theoretical and Computational Chemistry

Working Paper

Generating Transition States of Isomerization Reactions with Deep Learning

Lagnajit Pattanaik, John Ingraham, Colin Grambow, William H. Green

Version 2 posted 18 May 2020

1,000

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17 results in transition state in Keywords: transition state

Machine learning for transition state geometry prediction

Virtual-Ligand-Assisted Screening Strategy to Discover Enabling Ligands for Transition Metal Catalysis

An Automated Pynta-based Curriculum for ML-Accelerated Calculation of Transition States

Experimentally Delineating the Catalytic Effect of a Single Water Molecule in the Photochemical Rearrangement of the Phenylperoxy Radical to the Oxepin-2(5H)-one-5-yl Radical

Exploring Transition States of Protein Conformational Changes via Out-of-Distribution Detection in the Hyperspherical Latent Space

A Correlated Flat-bottom Elastic Network Model for Improved Bond Rearrangement in Reaction Paths

Surprising new dynamics phenomena in Diels–Alder reaction of C60 uncovered with AI

Automatic discovery of chemical reactions using imposed activation

Mechanism Dictates Mechanics: A Molecular Substituent Effect in the Macroscopic Fracture of a Covalent Polymer Network

Generating Transition States of Isomerization Reactions with Deep Learning

17 results in Keywords: transition state