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Theoretical and Computational Chemistry

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AutoTemplate: Enhancing Chemical Reaction Datasets for Machine Learning Applications in Organic Chemistry

Lung-Yi Chen, Yi-Pei Li

Version 1 posted 15 March 2024

202

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Theoretical and Computational Chemistry

Working Paper

Bidirectional Graphormer for Reactivity Understanding: neural network trained to reaction atom-to-atom mapping task

Ramil Nugmanov, Natalia Dyubankova, Andrey Gedich, Joerg Kurt Wegner

Version 1 posted 21 March 2022

698

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Theoretical and Computational Chemistry

Working Paper

Performance of Density Functionals and Semiempirical 3c Methods for Small Gold-Thiolate Clusters

Maya Khatun, Sayan Paul, Saikat Roy, Subhasis Dey, Anakuthil Anoop

Version 3 posted 27 October 2022

386

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Theoretical and Computational Chemistry

Working Paper

How do spin-scaled double hybrids designed for excitation energies perform for noncovalent excited-state interactions? An investigation on aromatic excimer models

Amy C. Hancock, Erica Giudici, Lars Goerigk

Version 2 posted 08 March 2024

133

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Agriculture and Food Chemistry

Working Paper

Novel Classification of Mono-Molecular Odorants using Standardized Semantic Profiles

Andrew Thieme, Daniel Korn, Vinicius Alves, Eugene Muratov, Alexander Tropsha

Version 1 posted 24 January 2022

383

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1

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Analytical Chemistry

Review

Metabolic pathways of acylcarnitine synthesis

Jana Brejchova, Kristyna Brejchova, Ondrej Kuda

Version 1 posted 20 October 2023

255

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Theoretical and Computational Chemistry

Working Paper

Modeling Chemical Processes in Explicit Solvents with Machine Learning Potentials

Hanwen Zhang, Veronika Juraskova, Fernanda Duarte

Version 1 posted 19 July 2023

1,190

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Theoretical and Computational Chemistry

Working Paper

Computational Mechanistic Insights into Reversible and Irreversible Covalent Inhibitors Targeting SARS-CoV-2 Mpro

Mojgan Asadi, Ashim Nandi, Arieh Warshel

Version 1 posted 15 April 2024

105

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8 results in Atom-to-atom mapping, Benchmarking, Chemical reactions, Big Data, Standardization, Reaction data curation in Keywords: Atom-to-atom mapping, Benchmarking, Chemical reactions, Big Data, Standardization, Reaction data curation

AutoTemplate: Enhancing Chemical Reaction Datasets for Machine Learning Applications in Organic Chemistry

Bidirectional Graphormer for Reactivity Understanding: neural network trained to reaction atom-to-atom mapping task

Performance of Density Functionals and Semiempirical 3c Methods for Small Gold-Thiolate Clusters

How do spin-scaled double hybrids designed for excitation energies perform for noncovalent excited-state interactions? An investigation on aromatic excimer models

Novel Classification of Mono-Molecular Odorants using Standardized Semantic Profiles

Metabolic pathways of acylcarnitine synthesis

Modeling Chemical Processes in Explicit Solvents with Machine Learning Potentials

Computational Mechanistic Insights into Reversible and Irreversible Covalent Inhibitors Targeting SARS-CoV-2 Mpro

8 results in Keywords: Atom-to-atom mapping, Benchmarking, Chemical reactions, Big Data, Standardization, Reaction data curation