scholarly journals Training Neural Nets To Learn Reactive Potential Energy Surfaces Using Interactive Quantum Chemistry in Virtual Reality

2019 ◽  
Vol 123 (20) ◽  
pp. 4486-4499 ◽  
Author(s):  
Silvia Amabilino ◽  
Lars A. Bratholm ◽  
Simon J. Bennie ◽  
Alain C. Vaucher ◽  
Markus Reiher ◽  
...  
Keyword(s):  
Virtual Reality ◽  
Potential Energy ◽  
Quantum Chemistry ◽  
Potential Energy Surfaces ◽  
Neural Nets ◽  
Reactive Potential ◽  
Energy Surfaces

Valence–Bond Order (VBO): A New Approach to Modeling Reactive Potential Energy Surfaces for Complex Systems, Materials, and Nanoparticles

2009 ◽  
Vol 5 (3) ◽  
pp. 594-604 ◽  
Author(s):  
Meiyu Zhao ◽  
Mark A. Iron ◽  
Przemysław Staszewski ◽  
Nathan E. Schultz ◽  
Rosendo Valero ◽  
...  
Keyword(s):  
Potential Energy ◽  
Complex Systems ◽  
Potential Energy Surfaces ◽  
Bond Order ◽  
Valence Bond ◽  
New Approach ◽  
Reactive Potential ◽  
Energy Surfaces

scholarly journals Representing Global Reactive Potential Energy Surfaces Using Gaussian Processes

2017 ◽  
Vol 121 (13) ◽  
pp. 2552-2557 ◽  
Author(s):  
Brian Kolb ◽  
Paul Marshall ◽  
Bin Zhao ◽  
Bin Jiang ◽  
Hua Guo
Keyword(s):  
Potential Energy ◽  
Gaussian Processes ◽  
Potential Energy Surfaces ◽  
Reactive Potential ◽  
Energy Surfaces
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