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automated workflows

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4 results in Keywords: automated workflows

ChemSpaX: Exploration of Chemical Space by Automated Functionalization of Molecular Scaffold

Adarsh Kalikadien, Evgeny A. Pidko, Vivek Sinha

Version 3 posted 01 December 2021

1,122

Downloads

Theoretical and Computational Chemistry

ROBERT: Bridging the Gap between Machine Learning and Chemistry

David Dalmau, Juan Vicente Alegre Requena

Version 1 posted 07 November 2023

988

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1

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Pynta - An automated workflow for calculation of surface and gas-surface kinetics

Matthew S. Johnson, Maciej Gierada, Eric D. Hermes, David H. Bross, Khachik Sargsyan, Habib N. Najm, Judit Zador

Version 1 posted 29 May 2023

622

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Resolving the Coverage Dependence of Surface Reaction Kinetics with Machine Learning and Automated Quantum Chemistry Workflows

Matthew S. Johnson, David H. Bross, Judit Zador

Version 1 posted 27 September 2024

64

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