Peikun Zheng

Publication Activity (10 Years)

Years Active: 2022-2024
Publications (10 Years): 10

Top Topics

Molecular Dynamics Simulations

Machine Learning

Top Venues

Journal of chemical theory and computation

The journal of physical chemistry letters

The Journal of chemical physics

This page only lists publications with an associated author ORCID identifier.

Publications

Pavlo O Dral, Fuchun Ge, Yi-Fan Hou, Peikun Zheng, Yuxinxin Chen, Mario Barbatti, Oleksandr Isaev, Cheng Wang, Bao-Xin Xue, Max Pinheiro Júnior, Yuming Su, Yiheng Dai, Yangtao Chen, Lina Zhang, Shuang Zhang, Arif Ullah, Quanhao Zhang, Yanchi Ou
MLatom 3: A Platform for Machine Learning-Enhanced Computational Chemistry Simulations and Workflows. Journal of chemical theory and computation (2024)
Pavlo O Dral, Fuchun Ge, Yi-Fan Hou, Peikun Zheng, Yuxinxin Chen, Mario Barbatti, Oleksandr Isaev, Cheng Wang, Bao-Xin Xue, Max Pinheiro Júnior, Yuming Su, Yiheng Dai, Yangtao Chen, Lina Zhang, Shuang Zhang, Arif Ullah, Quanhao Zhang, Yanchi Ou
MLatom 3: A Platform for Machine Learning-Enhanced Computational Chemistry Simulations and Workflows. Journal of chemical theory and computation 20 (3) (2024)
Pavlo O Dral, Fuchun Ge, Yi-Fan Hou, Peikun Zheng, Yuxinxin Chen, Mario Barbatti, Oleksandr Isaev, Cheng Wang, Bao-Xin Xue, Max Pinheiro Júnior, Yuming Su, Yiheng Dai, Yangtao Chen, Lina Zhang, Shuang Zhang, Arif Ullah, Quanhao Zhang, Yanchi Ou
MLatom 3: A Platform for Machine Learning-Enhanced Computational Chemistry Simulations and Workflows. Journal of chemical theory and computation (2024)
Fuchun Ge, Ran Wang, Chen Qu, Peikun Zheng, Apurba Nandi, Riccardo Conte, Paul L Houston, Joel M Bowman, Pavlo O Dral
Tell Machine Learning Potentials What They Are Needed For: Simulation-Oriented Training Exemplified for Glycine. The journal of physical chemistry letters (2024)
Pavlo O Dral, Fuchun Ge, Yi-Fan Hou, Peikun Zheng, Yuxinxin Chen, Mario Barbatti, Oleksandr Isaev, Cheng Wang, Bao-Xin Xue, Max Pinheiro Júnior, Yuming Su, Yiheng Dai, Yangtao Chen, Lina Zhang, Shuang Zhang, Arif Ullah, Quanhao Zhang, Yanchi Ou
MLatom 3: A Platform for Machine Learning-Enhanced Computational Chemistry Simulations and Workflows. Journal of chemical theory and computation 20 (3) (2024)
Pavlo O Dral, Fuchun Ge, Yi-Fan Hou, Peikun Zheng, Yuxinxin Chen, Mario Barbatti, Oleksandr Isaev, Cheng Wang, Bao-Xin Xue, Max Pinheiro Júnior, Yuming Su, Yiheng Dai, Yangtao Chen, Lina Zhang, Shuang Zhang, Arif Ullah, Quanhao Zhang, Yanchi Ou
MLatom 3: A Platform for Machine Learning-Enhanced Computational Chemistry Simulations and Workflows. Journal of chemical theory and computation 20 (3) (2024)
Fuchun Ge, Ran Wang, Chen Qu, Peikun Zheng, Apurba Nandi, Riccardo Conte, Paul L Houston, Joel M Bowman, Pavlo O Dral
Tell Machine Learning Potentials What They Are Needed For: Simulation-Oriented Training Exemplified for Glycine. The journal of physical chemistry letters 15 (16) (2024)
Francesco Bosia, Peikun Zheng, Alain Claude Vaucher, Thomas Weymuth, Pavlo O Dral, Markus Reiher
Ultra-fast semi-empirical quantum chemistry for high-throughput computational campaigns with Sparrow. The Journal of chemical physics 158 (5) (2023)
Yuxinxin Chen, Yanchi Ou, Peikun Zheng, Yaohuang Huang, Fuchun Ge, Pavlo O Dral
Benchmark of general-purpose machine learning-based quantum mechanical method AIQM1 on reaction barrier heights. The Journal of chemical physics 158 (7) (2023)
Peikun Zheng, Wudi Yang, Wei Wu, Oleksandr Isaev, Pavlo O Dral
Toward Chemical Accuracy in Predicting Enthalpies of Formation with General-Purpose Data-Driven Methods. The journal of physical chemistry letters 13 (15) (2022)