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Theoretical and Computational 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

820

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Catalysis

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

209

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Theoretical and Computational 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

282

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Biological and Medicinal 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

705

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Materials Science

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

751

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3

Citations

Earth, Space, and Environmental 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

240

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3

Citations

Materials Science

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

211

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Catalysis

Working Paper

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

Hannes Stagge, Robert Güttel

Version 1 posted 26 September 2024

159

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Refine Search

8 results in neural networks in Keywords: neural networks

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

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

Deep Neural Network Assisted Quantum Chemistry Calculations on Quantum Computers

Interpreting Graph Neural Networks with Myerson Values for Cheminformatics Approaches

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

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

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

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

8 results in Keywords: neural networks