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Organic Chemistry

Working Paper

Ab initio Accuracy Neural Network Potential for Drug-like Molecules

Manyi Yang, Duo Zhang, Xinyan Wang, Lingfeng Zhang, Tong Zhu, Han Wang

Version 1 posted 20 May 2024

459

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Theoretical and Computational Chemistry

Working Paper

Atomic scale mechanism of platinum catalyst restructuring under a pressure of reactant gas

Vaidish Sumaria, Luan Nguyen, Franklin (Feng) Tao, Philippe Sautet

Version 2 posted 18 November 2022

473

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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

364

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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

627

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Materials Chemistry

Working Paper

Exploration of elastic moduli of molecular crystals via database screening by pretrained neural network potential

Takuya Taniguchi

Version 1 posted 25 October 2023

199

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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

123

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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

380

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Theoretical and Computational Chemistry

Working Paper

Enhancing Molecular Energy Predictions with Physically Constrained Modifications to the Neural Network Potential

Weiqiang Fu, Yujie Mo, Yi Xiao, Chang Liu, Feng Zhou, Yang Wang, Jielong Zhou, Yingsheng Zhang

Version 1 posted 20 September 2023

407

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Materials Science

Working Paper

Development of Scalable and Generalizable Machine Learned Force Field for Polymers

Shaswat Mohanty, James Stevenson, Andrea Browning, Leif Jacobson, Karl Leswing, Mathew Halls, Mohammad Atif Faiz Afzal

Version 2 posted 07 September 2023

1,020

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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

228

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2

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15 results in Neural network potential in Keywords: Neural network potential

Ab initio Accuracy Neural Network Potential for Drug-like Molecules

Atomic scale mechanism of platinum catalyst restructuring under a pressure of reactant gas

Active Learning of Neural Network Potentials for Rare Events

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

Exploration of elastic moduli of molecular crystals via database screening by pretrained neural network potential

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

Transition State Searching Accelerated by Deep Learning Potential

Enhancing Molecular Energy Predictions with Physically Constrained Modifications to the Neural Network Potential

Development of Scalable and Generalizable Machine Learned Force Field for Polymers

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

15 results in Keywords: Neural network potential