Machine Learning in Chemical Dynamics

被引：5

作者：

Biswas, Rupayan ^{[1
]}

Rashmi, Richa ^{[1
]}

Lourderaj, Upakarasamy ^{[1
]}

机构：

[1] HBNI, Sch Chem Sci, Natl Inst Sci Educ & Res, Jatni PO Khurdha, Bhubaneswar, Odisha, India

来源：

RESONANCE-JOURNAL OF SCIENCE EDUCATION | 2020年 / 25卷 / 01期

关键词：

Machine learning; neural networks; Gaussian process for regression; potential energy surface;

D O I：

10.1007/s12045-019-0922-1

中图分类号：

G40 [教育学];

学科分类号：

040101 ; 120403 ;

摘要：

Machine learning has been applied to various fields and is envisaged as the technology of the future. We discuss here, the applications of machine learning methods to represent potential energy surfaces - an important aspect of chemical dynamics. We illustrate the process of machine learning using simple examples, and demonstrate how it can be extended to complicated problems.

引用

页码：59 / 75

页数：17

共 50 条

[21] Machine learning for protein folding and dynamics
Noe, Frank
De Fabritiis, Gianni
Clementi, Cecilia
CURRENT OPINION IN STRUCTURAL BIOLOGY, 2020, 60 : 77 - 84
[22] Molecular Dynamics and Machine Learning in Catalysts
Liu, Wenxiang
Zhu, Yang
Wu, Yongqiang
Chen, Cen
Hong, Yang
Yue, Yanan
Zhang, Jingchao
Hou, Bo
CATALYSTS, 2021, 11 (09)
[23] Machine learning applied to asteroid dynamics
Carruba, V
Aljbaae, S.
Domingos, R. C.
Huaman, M.
Barletta, W.
CELESTIAL MECHANICS & DYNAMICAL ASTRONOMY, 2022, 134 (04):
[24] Machine Learning with and for Molecular Dynamics Simulations
Riniker, Sereina
Wang, Shuzhe
Bleiziffer, Patrick
Boeselt, Lennard
Esposito, Carmen
CHIMIA, 2019, 73 (12) : 1024 - 1027
[25] Roadmap on machine learning glassy dynamics
Jung, Gerhard
Alkemade, Rinske M.
Bapst, Victor
Coslovich, Daniele
Filion, Laura
Landes, Francois P.
Liu, Andrea J.
Pezzicoli, Francesco Saverio
Shiba, Hayato
Volpe, Giovanni
Zamponi, Francesco
Berthier, Ludovic
Biroli, Giulio
NATURE REVIEWS PHYSICS, 2025, 7 (02) : 91 - 104
[26] Keystroke dynamics and quantum machine learning
Bhasin, Namisha
Sharma, Sanjay Kumar
Mishra, Rajesh
INTERNATIONAL JOURNAL OF BIOMETRICS, 2025, 17 (1-2) : 132 - 150
[27] Machine learning for prediction with missing dynamics
Harlim, John
Jiang, Shixiao W.
Liang, Senwei
Yang, Haizhao
JOURNAL OF COMPUTATIONAL PHYSICS, 2021, 428
[28] Significance of the Chemical Environment of an Element in Nonadiabatic Molecular Dynamics: Feature Selection and Dimensionality Reduction with Machine Learning
Bin How, Wei
Wang, Bipeng
Chu, Weibin
Tkatchenko, Alexandre
V. Prezhdo, Oleg
JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 2021, 12 (50): : 12026 - 12032
[29] Applications of machine learning in the chemical pathology laboratory
Punchoo, Rivak
Bhoora, Sachin
Pillay, Nelishia
JOURNAL OF CLINICAL PATHOLOGY, 2021, 74 (07) : 435 - 442
[30] Applications of Machine Learning in Chemical and Biological Oceanography
Sadaiappan, Balamurugan
Balakrishnan, Preethiya
Vishal, C. R.
Vijayan, Neethu T.
Subramanian, Mahendran
Gauns, Mangesh U.
ACS OMEGA, 2023, 8 (18): : 15831 - 15853

← 1 2 3 4 5 →