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Materials Science

Working Paper

Atomic Energy Accuracy of Neural Network Potentials: Harnessing Pre-training and Transfer Learning

Gang Seob Jung

Version 2 posted 23 December 2024

55

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Catalysis

Working Paper

How dynamics changes ammonia cracking on iron surfaces

Simone Perego, Luigi Bonati, Shivam Tripathi, Michele Parrinello

Version 1 posted 19 February 2024

897

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Materials Science

Working Paper

Enhancing High-Fidelity Neural Network Potentials through Low-Fidelity Sampling

Gang Seob Jung

Version 1 posted 23 May 2024

157

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Materials Science

Working Paper

Active Learning of Neural Network Potentials for Rare Events

Gang Seob Jung, Jong Youl Choi, Sangkeun Lee

Version 1 posted 14 August 2023

379

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Chemical Engineering and Industrial Chemistry

Working Paper

A reaction network of AP decomposition: the missing piece from atomic simulations

Qingzhao Chu, Xiaolong Fu, Dongping Chen

Version 1 posted 17 January 2023

313

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Theoretical and Computational Chemistry

Working Paper

Growth of Polycyclic Aromatic Hydrocarbon and Soot Inception by in silico Simulation

Bo Wang, Jinzhe Zeng, Liqun Cao, Chih-Hao Chin, Darrin York, Tong Zhu, John Zhang

Version 1 posted 04 April 2022

499

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2

Citations

Theoretical and Computational Chemistry

Working Paper

Quantum Dynamics of Water from Møller-Plesset Perturbation Theory via a Neural Network Potential

Jinggang Lan, David Wilkins, Vladimir Rybkin, Marcella Iannuzzi, Juerg Hutter

Version 2 posted 30 December 2021

841

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3

Citations

Theoretical and Computational Chemistry

Working Paper

Transition State Searching Accelerated by Deep Learning Potential

Bowen Li, Jin Xiao, Ya Gao, John Zhang, Tong Zhu

Version 1 posted 31 July 2024

486

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Theoretical and Computational Chemistry

Working Paper

Insights and Challenges in Correcting Force Field Based Solvation Free Energies Using A Neural Network Potential

Johannes Karwounopoulos, Zhiyi Wu, Sara Tkaczyk, Shuzhe Wang, Adam Baskerville, Kavindri Ranasinghe, Thierry Langer, Geoffrey Wood, Marcus Wieder, Stefan Boresch

Version 2 posted 01 March 2024

656

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Materials Science

Working Paper

Time-reversal equivariant neural network potential and Hamiltonian for magnetic materials

Hongyu Yu, Yang Zhong, Junyi Ji, Xingao Gong, Hongjun Xiang

Version 1 posted 23 November 2022

253

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2

Citations

Refine Search

16 results in Neural Network Potential in Keywords: Neural Network Potential

Atomic Energy Accuracy of Neural Network Potentials: Harnessing Pre-training and Transfer Learning

How dynamics changes ammonia cracking on iron surfaces

Enhancing High-Fidelity Neural Network Potentials through Low-Fidelity Sampling

Active Learning of Neural Network Potentials for Rare Events

A reaction network of AP decomposition: the missing piece from atomic simulations

Growth of Polycyclic Aromatic Hydrocarbon and Soot Inception by in silico Simulation

Quantum Dynamics of Water from Møller-Plesset Perturbation Theory via a Neural Network Potential

Transition State Searching Accelerated by Deep Learning Potential

Insights and Challenges in Correcting Force Field Based Solvation Free Energies Using A Neural Network Potential

Time-reversal equivariant neural network potential and Hamiltonian for magnetic materials

16 results in Keywords: Neural Network Potential