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Theoretical and Computational Chemistry

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A Machine Learning Based Approach to Reaction Rate Estimation

Matthew S. Johnson, William H. Green

Version 2 posted 18 December 2023

1,362

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2

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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

234

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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

1,064

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1

Citations

Theoretical and Computational Chemistry

Working Paper

Deep Learning of Activation Energies

Colin Grambow, Lagnajit Pattanaik, William H. Green

Version 1 posted 14 February 2020

665

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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

458

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1

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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

631

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Theoretical and Computational Chemistry

Working Paper

An automated method for graph-based chemical space exploration and transition state finding.

Pablo Ramos-Sánchez, Jeremy Harvey, Jose Gámez

Version 2 posted 02 June 2022

902

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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

1,286

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Theoretical and Computational Chemistry

Working Paper

Modelling ligand exchange in metal complexes with machine learning potentials

Veronika Juraskova, Gers Tusha, Hanwen Zhang, Lars Schäfer, Fernanda Duarte

Version 1 posted 28 June 2024

534

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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

716

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Refine Search

34 results in Chemical reactions in Keywords: Chemical reactions

A Machine Learning Based Approach to Reaction Rate Estimation

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

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

Deep Learning of Activation Energies

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

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

An automated method for graph-based chemical space exploration and transition state finding.

Global Reactivity Models are Impactful in Industrial Synthesis Applications

Modelling ligand exchange in metal complexes with machine learning potentials

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

34 results in Keywords: Chemical reactions