Machine-Learning Based Stacked Ensemble Model for Accurate Analysis of Molecular Dynamics Simulations

2019 ◽  
Vol 123 (24) ◽  
pp. 5190-5198 ◽  
Author(s):  
Samrendra K. Singh ◽  
Karteek K. Bejagam ◽  
Yaxin An ◽  
Sanket A. Deshmukh
Keyword(s):  
Machine Learning ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Ensemble Model ◽  
Accurate Analysis ◽  
Dynamics Simulations

Machine learning and molecular dynamics simulations assisted evolutionary design and discovery pipeline to screen the efficient small molecule acceptors for PTB7-Th based organic solar cells with over 15% efficiency

2022 ◽  
Author(s):  
Jin-Liang Wang ◽  
Asif Mahmood ◽  
Ahmad Irfan
Keyword(s):  
Machine Learning ◽  
Molecular Dynamics ◽  
Solar Cells ◽  
Molecular Dynamics Simulations ◽  
Small Molecule ◽  
Organic Solar Cells ◽  
Evolutionary Design ◽  
New Materials ◽  
Dynamics Simulations ◽  
Discovery Pipeline

Organic solar cells are the most promising candidates for future commercialization. This goal can be quickly achieved by designing new materials and predicting their performance without experimentation to reduce the...

scholarly journals Reactive molecular dynamics simulations and machine learning

2020 ◽  
Vol 1461 ◽  
pp. 012182
Author(s):  
Aravind Krishnamoorthy ◽  
Pankaj Rajak ◽  
Sungwook Hong ◽  
Ken-ichi Nomura ◽  
Subodh Tiwari ◽  
...  
Keyword(s):  
Machine Learning ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Reactive Molecular Dynamics ◽  
Dynamics Simulations
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