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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

417

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1

Citations

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

464

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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

853

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Theoretical and Computational Chemistry

Working Paper

SYNERGY OF ADVANCED MACHINE LEARNING AND DEEP NEURAL NETWORKS WITH CONSENSUS MOLECULAR DOCKING FOR ENHANCED POTENCY PREDICTION OF ALK INHIBITORS

The-Chuong Trinh, Tieu-Long Phan, Van-Thinh To, Thanh-An Pham, Gia-Bao Truong, Hoang-Son Le, Xuan-Truc Tran, Tuyen Ngoc Truong

Version 1 posted 05 September 2024

83

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Theoretical and Computational Chemistry

Working Paper

Enumeration Approach to Atom-to-Atom Mapping Accelerated by Ising Computing

Mohammad Ali, Yuta Mizuno, Seiji Akiyama, Yuuya Nagata, Tamiki Komatsuzaki

Version 1 posted 17 October 2024

62

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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 2 posted 08 July 2024

1,512

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1

Citations

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

163

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Analytical Chemistry

Review

Metabolic pathways of acylcarnitine synthesis

Jana Brejchova, Kristyna Brejchova, Ondrej Kuda

Version 1 posted 20 October 2023

373

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Theoretical and Computational Chemistry

Working Paper

Unraveling the impact of nuclear quantum effects on proton affinity using nuclear electronic orbital-density functional theory: A Comprehensive Benchmark Study

Raza Ullah Khan, Ralf Tonner-Zech

Version 1 posted 12 June 2024

98

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Theoretical and Computational Chemistry

Working Paper

Mechanistic Insights into Nitrile and Alkyne Covalent Inhibitors of the SARS-CoV-2 Main Protease

Ashim Nandi, Mojgan Asadi, Aoxuan Zhang, Zhen T. Chu, Arieh Warshel

Version 2 posted 27 September 2024

270

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Refine Search

11 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

Novel Classification of Mono-Molecular Odorants using Standardized Semantic Profiles

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

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

SYNERGY OF ADVANCED MACHINE LEARNING AND DEEP NEURAL NETWORKS WITH CONSENSUS MOLECULAR DOCKING FOR ENHANCED POTENCY PREDICTION OF ALK INHIBITORS

Enumeration Approach to Atom-to-Atom Mapping Accelerated by Ising Computing

Modeling Chemical Processes in Explicit Solvents with Machine Learning Potentials

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

Metabolic pathways of acylcarnitine synthesis

Unraveling the impact of nuclear quantum effects on proton affinity using nuclear electronic orbital-density functional theory: A Comprehensive Benchmark Study

Mechanistic Insights into Nitrile and Alkyne Covalent Inhibitors of the SARS-CoV-2 Main Protease

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