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6 results in Keywords: Machine Learning Interatomic Potentials

Physical Chemistry

Harnessing Machine Learning to Enhance Transition State Search with Interatomic Potentials and Generative Models

Qiyuan Zhao, Yunhong Han, Duo Zhang, Jiaxu Wang, Peichen Zhong, Taoyong Cui, Bangchen Yin, Yirui Cao, Haojun Jia, Chenru Duan

Version 1 posted 27 February 2025

505

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Theoretical and Computational Chemistry

ANI-1xBB: an ANI based reactive potential

Shuhao Zhang, Roman Zubatyuk, Yinuo Yang, Adrian Roitberg, Olexandr Isayev

Version 1 posted 01 March 2025

380

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Materials Science

Shadow Molecular Dynamics with a Machine Learned Flexible Charge Potential

Cheng-Han Li, Mehmet Cagri Kaymak, Maksim Kulichenko, Nicholas Lubbers, Benjamin Nebgen, Sergei Tretiak, Joshua Finkelstein, Daniel Tabor, Anders Niklasson

Version 1 posted 16 January 2025

331

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Inorganic Chemistry

CrySPR: A Python interface for implementation of crystal structure pre-relaxation and prediction using machine-learning interatomic potentials

Wei Nong, Ruiming Zhu, Kedar Hippalgaonkar

Version 1 posted 08 August 2024

366

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Theoretical and Computational Chemistry

Efficient Automated Workflow for Radical Reaction Networks in Environmental Disinfectants: A Peroxyacetic Acid Case Study with Machine Learning Interatomic Potentials

Fulin Shao, Weiying Li

Version 1 posted 06 February 2025

77

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Application of Machine Learning Interatomic Potentials in Heterogeneous Catalysis

Gbolagade Olajide, Khagendra Baral, Sophia Ezendu, Ademola Soyemi, Tibor Szilvasi

Version 1 posted 25 February 2025

489

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