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Chemistry

Working Paper

HyperGraph- and SuperHyperGraph-Based Molecular Models: Weighted, Rough, Neural, and Multipolar Frameworks

Takaaki Fujita

Version 1 posted 15 September 2025

107

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Chemistry

Working Paper

Quantifying the effect of Si/Al ratio on proton solvation and water diffusion in H-FAU using reactive neural network potential.

Indranil Saha, Andreas Erlebach, Petr Nachtigall, Christopher J. Heard, Lukáš Grajciar

Version 3 posted 12 July 2023

1,192

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4

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Mathematics

Working Paper

Neural Networks for Seismic Data Inversion

Cassio M. Oishi, Fabio Vinícius Goes Amaral, Hugo Leonardo França, William Hideki Nakata, Diego Alecsander de Aguiar, Gilmar Francisco de Oliveira Santos, Débora de Oliveira Medeiros, Gabriel Spadon, José Fernando Rodrigues Jr, José Mario Martínez, Lúcio Tunes Santos, Djalma Manoel Soares Filho

Version 1 posted 23 August 2021

441

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Chemistry

Working Paper

Efficient Quasi-Classical Trajectory Calculations by means of Neural Operator Architectures

Maitreyee Sharma Priyadarshini, Simone Venturi, Ivan Zanardi, Marco Panesi

Version 1 posted 17 November 2022

359

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3

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Chemistry

Working Paper

Interpreting Graph Neural Networks with Myerson Values for Cheminformatics Approaches

Samuel K. R. Homberg, Malte L. Modlich, Janosch Menke, Garrett M. Morris, Benjamin Risse, Oliver Koch

Version 2 posted 09 July 2024

1,604

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1

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Chemistry

Working Paper

DeepWEST: Deep learning of kinetic models with the Weighted Ensemble Simulation Toolkit for enhanced sampling

Anupam Ojha, Saumya Thakur, Surl-Hee Ahn, Rommie Amaro

Version 3 posted 02 December 2022

1,068

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Chemistry

Working Paper

The Findability of Microkinetic Parameters by Heterogeneous Chemical Reaction Neural Networks (hCRNNs)

Hannes Stagge, Robert Güttel

Version 1 posted 26 September 2024

431

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Chemistry

Working Paper

Deep learning pipeline for statistical quantification of amorphous two-dimensional materials

Christopher Leist, Meng He, Xue Liu, Ute Kaiser, Haoyuan Qi

Version 1 posted 13 October 2022

373

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Chemistry

Working Paper

Deep Neural Network Assisted Quantum Chemistry Calculations on Quantum Computers

Kalpak Ghosh, Sumit Kumar, Nirmal M. R., Sharma S. R. K. C. Yamijala

Version 1 posted 30 October 2023

563

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Chemistry

Working Paper

Efficient Chemical Equilibria Calculation by Artificial Neural Networks for Ammonia Cracking and Synthesis

Hannes Stagge, Theresa Kunz, Sina Ramsayer, Robert Güttel

Version 1 posted 23 May 2024

444

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10 results in neural networks in Keywords: neural networks

HyperGraph- and SuperHyperGraph-Based Molecular Models: Weighted, Rough, Neural, and Multipolar Frameworks

Quantifying the effect of Si/Al ratio on proton solvation and water diffusion in H-FAU using reactive neural network potential.

Neural Networks for Seismic Data Inversion

Efficient Quasi-Classical Trajectory Calculations by means of Neural Operator Architectures

Interpreting Graph Neural Networks with Myerson Values for Cheminformatics Approaches

DeepWEST: Deep learning of kinetic models with the Weighted Ensemble Simulation Toolkit for enhanced sampling

The Findability of Microkinetic Parameters by Heterogeneous Chemical Reaction Neural Networks (hCRNNs)

Deep learning pipeline for statistical quantification of amorphous two-dimensional materials

Deep Neural Network Assisted Quantum Chemistry Calculations on Quantum Computers

Efficient Chemical Equilibria Calculation by Artificial Neural Networks for Ammonia Cracking and Synthesis

10 results in Keywords: neural networks