scholarly journals Support Vector Regression-Based Monte Carlo Simulation of Flexible Water Clusters

ACS Omega ◽  
2020 ◽  
Vol 5 (13) ◽  
pp. 7065-7073 ◽  
Author(s):  
Samik Bose ◽  
Suman Chakrabarty ◽  
Debashree Ghosh
Keyword(s):  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
Support Vector Regression ◽  
Water Clusters ◽  
Support Vector

Machine learning prediction of interaction energies in rigid water clusters

2018 ◽  
Vol 20 (35) ◽  
pp. 22987-22996 ◽  
Author(s):  
Samik Bose ◽  
Diksha Dhawan ◽  
Sutanu Nandi ◽  
Ram Rup Sarkar ◽  
Debashree Ghosh
Keyword(s):  
Machine Learning ◽  
Support Vector Regression ◽  
Water Clusters ◽  
High Accuracy ◽  
Support Vector ◽  
Interaction Energies ◽  
Many Body ◽  
New Machine

A new machine learning based approach combining support vector regression (SVR) and many body expansion (MBE) that can predict the interaction energies of water clusters with high accuracy (for decamers: 2.78% of QM estimates).

Hydration of Fe+: A Monte Carlo simulation of water clusters and of a dilute aqueous solution

1988 ◽  
Vol 9 (8) ◽  
pp. 819-826 ◽  
Author(s):  
A. González-Lafont ◽  
J. M. Lluch ◽  
A. Oliva ◽  
J. Bertrán
Keyword(s):  
Aqueous Solution ◽  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
Water Clusters ◽  
Dilute Aqueous Solution
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